81
ZnAg20_T_I_S
   Zn        0.000000    0.000000    0.000000
   Ag        1.445841    2.381351   -0.047691
   Ag        0.047691   -1.445841    2.381351
   Ag       -0.047691    1.445841    2.381351
   Ag        2.381351    0.047691   -1.445841
   Ag        2.381351   -0.047691    1.445841
   Ag       -1.445841    2.381351    0.047691
   Ag       -1.445841   -2.381351   -0.047691
   Ag        0.047691    1.445841   -2.381351
   Ag       -0.047691   -1.445841   -2.381351
   Ag       -2.381351    0.047691    1.445841
   Ag       -2.381351   -0.047691   -1.445841
   Ag        1.445841   -2.381351    0.047691
   Ag        2.704945    2.704945    2.704945
   S        2.347353    4.550081    1.022752
   S        1.022752    2.347353    4.550081
   S        4.550081    1.022752    2.347353
   Ag        2.749637    2.749637   -2.749637
   S        4.634617    2.905049   -1.080417
   S        1.080417    4.634617   -2.905049
   S        2.905049    1.080417   -4.634617
   S        2.905049   -1.080417    4.634617
   Ag        2.749637   -2.749637    2.749637
   S       -2.905049    1.080417    4.634617
   Ag       -2.749637    2.749637    2.749637
   Ag       -2.704945   -2.704945    2.704945
   S       -1.022752   -2.347353    4.550081
   P        4.094979    4.565269   -0.079790
   P        0.079790    4.094979   -4.565269
   S       -1.022752    2.347353   -4.550081
   S        4.550081   -1.022752   -2.347353
   P        4.565269    0.079790   -4.094979
   P        4.094979   -4.565269    0.079790
   S        4.634617   -2.905049    1.080417
   Ag        2.704945   -2.704945   -2.704945
   P       -0.079790    4.094979    4.565269
   S       -1.080417    4.634617    2.905049
   S       -2.347353    4.550081   -1.022752
   P       -4.094979    4.565269    0.079790
   Ag       -2.704945    2.704945   -2.704945
   P       -4.565269    0.079790    4.094979
   S       -4.550081   -1.022752    2.347353
   P        4.565269   -0.079790    4.094979
   P        0.079790   -4.094979    4.565269
   S        2.347353   -4.550081   -1.022752
   P       -4.094979   -4.565269   -0.079790
   S       -2.347353   -4.550081    1.022752
   S       -4.634617   -2.905049   -1.080417
   Ag       -2.749637   -2.749637   -2.749637
   S       -4.634617    2.905049    1.080417
   S        1.080417   -4.634617    2.905049
   S       -1.080417   -4.634617   -2.905049
   P       -0.079790   -4.094979   -4.565269
   S        1.022752   -2.347353   -4.550081
   S       -2.905049   -1.080417   -4.634617
   P       -4.565269   -0.079790   -4.094979
   S       -4.550081    1.022752   -2.347353
    H       0.934191    3.981000   -5.692687
    H      -0.781904    5.155409   -4.946274
    H       3.981000    5.692687   -0.934191
    H       5.155409    4.946274    0.781904
    H       5.692687    0.934191   -3.981000
    H       4.946274   -0.781904   -5.155409
    H      -0.934191   -3.981000   -5.692687
    H       0.781904   -5.155409   -4.946274
    H      -4.946274    0.781904   -5.155409
    H       3.981000   -5.692687    0.934191
    H       5.155409   -4.946274   -0.781904
    H       0.934191   -3.981000    5.692687
    H      -0.781904   -5.155409    4.946274
    H       5.692687   -0.934191    3.981000
    H       4.946274    0.781904    5.155409
    H      -3.981000   -5.692687   -0.934191
    H      -5.155409   -4.946274    0.781904
    H      -4.946274   -0.781904    5.155409
    H      -5.692687    0.934191    3.981000
    H      -0.934191    3.981000    5.692687
    H       0.781904    5.155409    4.946274
    H      -3.981000    5.692687    0.934191
    H      -5.155409    4.946274   -0.781904
    H      -5.692687   -0.934191   -3.981000
81
ZnAg20_T_II_S
 Ag       0.156024    0.072075    0.123142
 Zn      -1.783871   -1.545933    1.293395
 Ag       0.715065    2.870501    0.141597
 Ag       0.475850    1.314309    2.643119
 Ag      -2.224996   -0.608110   -1.232736
 Ag      -2.007714    1.858183    0.404390
 Ag       0.855286   -1.808890    2.135969
 Ag       2.168568    1.012182   -1.585899
 Ag       0.031725   -2.623853   -0.436275
 Ag      -0.894836   -3.132024   -3.110158
 Ag       2.796096    1.092848    1.181720
 Ag       2.723346   -1.490591   -0.039114
 Ag      -0.949868    1.892119   -2.179440
 Ag      -2.251010    1.787759    3.462857
 S      -3.264511   -0.581001    2.885762
 S      -0.358628    1.516856    4.974316
 S      -3.425218    3.337857    1.960442
 Ag      -5.100216   -1.865014    1.685058
 S      -7.251320   -3.049637    2.072796
 S      -2.839826   -3.760835    1.527133
 S      -4.522796   -2.826875   -2.995973
 S      -0.314887    5.034171    1.358332
 Ag      -1.213361    4.910300   -1.030632
 S       3.263143    2.138357    3.929172
 Ag       2.880181   -0.324555    3.788928
 Ag       4.353177    2.737126   -0.652558
 S       2.660698    4.553545   -0.717238
 P      -6.695544   -5.030129    2.802342
 P      -2.616960   -4.805035   -0.211003
 S      -0.767847   -4.966167   -1.084611
 S      -4.939770   -0.452816   -0.533899
 P      -5.954101   -1.540837   -2.090144
 P      -4.046598    4.870613   -2.961961
 S      -3.586814    5.682669   -1.191789
 Ag      -4.138322    1.537407   -1.685581
 P      -0.646932   -0.555969    5.462493
 S       0.956664   -1.702300    4.605717
 S       2.022000   -4.361483    2.265066
 P       3.864188   -3.669732    2.879022
 Ag       2.352286   -4.561109   -0.109343
 P       5.104787    2.459738    3.120048
 S       5.484805    1.596307    1.312822
 P      -2.176750    4.960278    2.187154
 P       2.038724    4.666622   -2.673286
 S      -3.445267    2.962930   -3.468070
 P       5.780196   -0.375767   -1.921152
 S       5.146132    1.404989   -2.627301
 S       4.541829   -2.031682   -1.772294
 Ag       2.506316   -1.547208   -3.180256
 S       4.470440   -1.807064    2.368695
 S       0.069490    4.388949   -3.102192
 S       1.977933    0.754073   -4.052138
 P      -0.130678    0.848116   -4.288886
 S      -2.804667   -1.687097   -3.447623
 S       1.244674   -3.421206   -4.296728
 P       2.032516   -5.217394   -3.639832
 S       3.362334   -5.338362   -2.129520
  H      -3.530609   -4.302937   -1.181585
  H      -3.074969   -6.122112    0.048404
  H      -7.967746   -5.325992    3.383103
  H      -6.122678   -4.614838    4.043171
  H      -7.650696   -2.459055    3.228632
  H      -5.916770   -0.496519   -3.068009
  H      -0.490889   -0.426652   -4.818145
  H      -0.243916    1.577355   -5.507521
  H       0.931460   -6.092199   -3.455891
  H      -3.566030    5.643758   -4.051156
  H      -5.451824    4.948041   -3.138212
  H       2.427004    5.945505   -3.150029
  H       2.806494    3.784751   -3.476727
  H      -2.912395    6.076440    1.713339
  H      -2.059184    5.226604    3.574299
  H       6.827315   -0.816915   -2.768470
  H       6.432000   -0.245477   -0.666799
  H       5.313940    3.861684    3.060349
  H       6.135661    2.040323    4.001528
  H      -0.039506   -0.453996    6.757742
  H      -2.856381   -1.270442    3.989895
  H       3.853030   -3.833191    4.287200
  H       4.851544   -4.599431    2.465831
  H       2.692029   -5.773566   -4.763699
81
ZnAg20_T_IIIa_S
  Ag        0.000371   -0.000098    0.025837
  Ag       -0.168153    1.738973   -2.169157
  Ag        0.283154   -2.756379   -0.555638
  Ag        1.581971   -0.723778   -2.175475
  Ag       -2.530492    1.132831   -0.546099
  Ag       -1.425588   -1.008108   -2.169962
  Ag        2.244949    1.624942   -0.554692
  Ag        0.169096   -1.684915    2.277919
  Ag       -0.411496    2.752477    0.547241
  Ag       -1.535053    0.695895    2.283617
  Ag        2.592117   -1.019667    0.536999
  Ag        1.379324    0.981376    2.278395
  Ag       -2.176792   -1.734773    0.545464
  Zn       -0.009188    0.005687   -4.550035
  S        0.373155    2.299472   -4.709280
  S        1.785507   -1.472111   -4.717019
  S       -2.186807   -0.809894   -4.708089
  Ag       -2.171490    3.878757   -1.691637
  S       -3.022875    2.797446   -3.874227
  S       -0.042350    5.225710   -1.878801
  S       -3.797301    4.212143    0.194756
  S       -0.918550   -4.002737   -3.885615
  Ag       -2.277179   -3.813521   -1.700855
  S        4.536793   -2.577249   -1.897974
  Ag        4.438145   -0.060017   -1.709939
  Ag        2.159720   -3.887637    1.509237
  S        1.622232   -4.951162   -0.731990
  P       -1.513014    3.121727   -5.127115
  P       -0.039362    6.132870   -0.078573
  S        0.071341    5.013218    1.650330
  S       -5.101438    1.068241   -0.714141
  P       -5.362593    3.088986   -0.383840
  P       -5.292125   -3.099175   -0.080542
  S       -4.507663   -2.641009   -1.880142
  Ag       -4.440928    0.072936    1.525336
  P        3.438857   -0.249446   -5.141190
  S        3.918567    1.219296   -3.889276
  S        3.474820    3.882995   -0.726923
  P        5.356213    3.097731   -0.403983
  Ag        2.290600    3.808987    1.516764
  P        5.329153   -3.034665   -0.101698
  S        4.313566   -2.568811    1.632190
  P       -1.956267   -2.853079   -5.133063
  P        0.002664   -6.187298   -0.401168
  S       -4.374406   -2.451438    1.649521
  P        1.520156   -3.178930    5.038472
  S        0.523273   -3.972499    3.412920
  S        2.183268   -1.280499    4.962937
  Ag        0.009404   -0.004716    4.774506
  S        5.547753    1.179933    0.172269
  S       -1.751326   -5.392867    0.181088
  S       -2.181554   -1.249089    4.972115
  P       -3.494269    0.273996    5.051438
  S       -3.689031    1.533192    3.425897
  S        0.027766    2.515220    4.970670
  P        2.003562    2.889735    5.043706
  S        3.185910    2.428186    3.414378
   H      -1.182141    6.956558    0.092289
   H       1.018858    7.077251   -0.060530
   H      -1.177509    4.488647   -5.305868
   H      -1.852144    2.710081   -6.441502
   H      -5.958392    3.575357   -1.577049
   H      -6.408297    3.257758    0.559536
   H      -3.244353    1.138981    6.148416
   H      -4.776424   -0.246016    5.364286
   H       2.195922    4.260071    5.355831
   H      -5.434833   -4.501307    0.084511
   H      -6.638721   -2.654009   -0.058491
   H      -0.122989   -6.944662   -1.595289
   H       0.379980   -7.178892    0.540258
   H      -3.308038   -3.245534   -5.310952
   H      -1.432231   -2.936717   -6.448530
   H       0.648488   -3.397784    6.136795
   H       2.611970   -4.030533    5.346605
   H       5.615608   -4.423788   -0.085118
   H       6.615719   -2.459065    0.062655
   H       4.454112   -1.223291   -5.325165
   H       3.246197    0.251153   -6.454336
   H       6.071219    3.371324   -1.599477
   H       6.028856    3.917841    0.537775
   H       2.630922    2.240622    6.138727
81
ZnAg20_T_IIIb_S
 Ag        -0.000289    0.000061    0.030429
 Ag         1.549223   -0.685056    2.279693
 Ag         1.416679    1.021497   -2.165740
 Ag         2.539861   -1.111390   -0.548045
 Ag        -0.185754    1.678804    2.283556
 Ag         2.163341    1.750550    0.551941
 Ag         0.434280   -2.750254    0.543397
 Ag        -1.589001    0.721650   -2.167426
 Ag        -1.365861   -1.005526    2.278460
 Ag        -2.598959    0.997278    0.548860
 Ag         0.173679   -1.731740   -2.170885
 Ag        -2.233617   -1.642226   -0.550433
 Ag        -0.306536    2.756870   -0.542179
 Ag         4.450736   -0.037479    1.518609
 S         3.711660   -1.501035    3.422166
 S         5.109746   -1.031077   -0.722919
 S         4.363989    2.487315    1.634763
 Ag        -0.001284   -0.009000    4.774982
 S         2.173653    1.263387    4.970239
 S         0.014688   -2.529531    4.961239
 S        -2.191635    1.236833    4.967918
 S         4.472853    2.675726   -1.895874
 Ag         2.237469    3.836898   -1.698326
 S         3.047513   -2.751698   -3.886290
 Ag         2.202986   -3.850952   -1.711169
 Zn         0.001957    0.007552   -4.548471
 S         2.170217    0.846677   -4.706788
 P         3.507035   -0.241860    5.046465
 P        -1.955321   -2.932581    5.040083
 S        -3.151393   -2.474138    3.419956
 S        -0.563056    3.955953    3.432001
 P        -1.555528    3.144235    5.051229
 P        -0.047979    6.190106   -0.378380
 S         1.713673    5.405066    0.193424
 Ag        -2.195526    3.869774    1.524291
 P         5.385598   -3.050255   -0.395139
 S         3.826828   -4.186182    0.176278
 S        -0.026738   -5.026985    1.620961
 P         0.082603   -6.130127   -0.118493
 Ag        -2.257195   -3.839664    1.510100
 P         1.538810   -3.088350   -5.137268
 S        -0.356158   -2.289400   -4.713075
 P         5.268169    3.136507   -0.101760
 P         1.915353    2.888259   -5.126654
 S        -1.659043    4.943903   -0.712721
 P        -3.448387    0.225900   -5.133845
 S        -1.808567    1.466314   -4.707620
 S        -3.910751   -1.251879   -3.886017
 Ag        -4.438561    0.023465   -1.707612
 S         0.079807   -5.206341   -1.910257
 S         0.867308    4.023668   -3.874788
 S        -4.550046    2.540360   -1.899144
 P        -5.350223    2.995066   -0.105647
 S        -4.339507    2.532446    1.631821
 S        -5.539408   -1.219025    0.178038
 P        -5.336441   -3.135794   -0.397632
 S        -3.450646   -3.906704   -0.729481
  H        -2.586700   -2.301154    6.143111
  H        -2.126804   -4.307933    5.342058
  H         3.273010   -1.108448    6.145682
  H         4.783293    0.295788    5.353503
  H        -0.691297    3.372066    6.153594
  H        -2.660414    3.979470    5.357467
  H        -6.635353    2.414991    0.054072
  H        -5.641365    4.383190   -0.089869
  H        -5.998221   -3.960430    0.547849
  H         0.068396    6.955704   -1.568167
  H        -0.430041    7.172917    0.570298
  H         3.262151    3.296515   -5.306525
  H         1.387566    2.967857   -6.440866
  H         5.408211    4.539077    0.061715
  H         6.615981    2.694756   -0.088476
  H        -4.474795    1.188629   -5.314239
  H        -3.250371   -0.268295   -6.448610
  H         1.869925   -2.667515   -6.450778
  H         1.218781   -4.458357   -5.320471
  H         5.988802   -3.529706   -1.587416
  H         6.429578   -3.212779    0.551219
  H         1.227742   -6.952574    0.042137
  H        -0.973403   -7.077044   -0.106899
  H        -6.054927   -3.415685   -1.589564
81
ZnAg20_C3_I_S
Zn        0.000000    0.000000   -0.037357
Ag        1.648502   -0.200913    2.190732
Ag        2.716174   -0.358641   -0.575571
Ag        1.657145    2.178993    0.456040
Ag       -0.650255    1.528101    2.190732
Ag       -0.998247   -1.327188    2.190732
Ag        1.058490   -2.524626    0.456040
Ag        1.048165    1.389457   -2.202797
Ag       -1.047495    2.531596   -0.575571
Ag       -2.715635    0.345634    0.456040
Ag       -1.668679   -2.172955   -0.575571
Ag        0.679223   -1.602466   -2.202797
Ag       -1.727388    0.213009   -2.202797
Ag        3.770246   -2.487826    1.756207
Ag        1.071500    4.413525   -1.705986
Ag        0.000000    0.000000    4.719140
Ag       -4.039643   -2.021216    1.756207
Ag        0.000000    0.000000   -4.687653
Ag        3.286474   -3.134709   -1.705986
Ag       -4.357975   -1.278816   -1.705986
Ag        0.269397    4.509042    1.756207
P       2.271715   -2.762213   -5.017883
P      -3.528004   -0.586256   -5.017883
P       1.256290    3.348469   -5.017883
P      -1.988096    5.946857   -0.620131
P      -4.156081   -4.695170   -0.620131
P       6.144177   -1.251687   -0.620131
P       3.718957    4.770263    0.607253
P      -5.990648    0.835579    0.607253
P       2.271691   -5.605843    0.607253
P       3.194769   -1.273607    5.065498
P      -2.700360   -2.129948    5.065498
P      -0.494409    3.403554    5.065498
S       0.268996   -2.507506   -4.588081
S       3.644582   -1.882454   -3.835131
S      -2.306062    1.020795   -4.588081
S      -3.452544   -2.215074   -3.835131
S       2.037066    1.486710   -4.588081
S      -0.192038    4.097527   -3.835131
S      -2.919046    4.161644   -0.535072
S       0.000000    6.143967   -0.127856
S      -2.144567   -4.608790   -0.535072
S      -5.320832   -3.071984   -0.127856
S       5.320832   -3.071984   -0.127856
S       5.063613    0.447146   -0.535072
S       3.496635    3.978553   -1.242875
S       2.720257    3.856346    2.152374
S      -5.193845    1.038898   -1.242875
S      -4.699822    0.427638    2.152374
S       1.697211   -5.017451   -1.242875
S       1.979565   -4.283985    2.152374
S       1.362284   -2.092748    5.090318
S       3.939048   -0.514653    3.290941
S      -2.493515   -0.133399    5.090318
S      -2.415227   -3.153989    3.290941
S       1.131231    2.226147    5.090318
S      -1.523821    3.668642    3.290941
 H      -4.599449   -5.776646    0.184033
 H      -4.591991   -5.089574   -1.912094
 H       1.560858   -6.789842    0.930648
 H      -3.990509   -2.471635    5.546242
 H      -1.848675   -2.773355    6.000923
 H       4.135753   -2.220065    5.546242
 H       3.326134   -0.214322    6.000923
 H      -1.477459    2.987678    6.000923
 H      -0.145244    4.691700    5.546242
 H       5.099747    4.746664    0.930648
 H       3.433643    6.161158    0.622040
 H       0.782441    3.332901   -6.354945
 H       2.377020    4.214080   -5.106840
 H      -2.111705    6.521568   -1.912094
 H      -2.702997    6.871563    0.184033
 H      -4.838010   -0.048481   -5.106840
 H      -3.277597   -0.988837   -6.354945
 H       2.495156   -2.344064   -6.354945
 H      -7.052541   -0.106957    0.622040
 H      -6.660605    2.043178    0.930648
 H       2.460991   -4.165600   -5.106840
 H       3.618898   -6.054202    0.622040
 H       6.703696   -1.431994   -1.912094
 H       7.302447   -1.094917    0.184033
81
ZnAg20_C3_IIb_S
 Ag         0.030604    0.000218    0.005845
 Zn         0.212740    0.375470    2.583722
 Ag         2.647622    0.630106    0.883173
 Ag         0.493563    2.676232    0.825950
 Ag        -2.115289    1.267045    1.329814
 Ag        -1.533128   -1.613523    1.723310
 Ag         1.404534   -2.023727    1.422841
 Ag         1.568251    1.694485   -1.637052
 Ag        -1.336685    2.026343   -1.442976
 Ag        -2.572067   -0.632612   -0.937327
 Ag        -0.424457   -2.672797   -0.840628
 Ag         2.175804   -1.334449   -1.242253
 Ag        -0.379366   -0.441303   -2.747414
 Ag         3.014426   -1.028048    3.700685
 Ag         0.401300    4.520715   -1.752393
 Ag        -2.359976    0.058055    4.017890
 Ag        -3.599835   -3.288578    0.031277
 Ag         2.370030   -0.049241   -3.993438
 Ag         4.481882   -1.799731    0.718641
 Ag        -2.304970   -2.766291   -3.246572
 Ag        -1.991758    4.376714    0.880469
 P        5.243538   -1.796289   -2.691643
 P       -0.124603   -1.894584   -5.829021
 P        2.501414    3.534053   -4.354674
 P       -3.085864    4.929454   -2.488757
 P       -1.718906   -5.888923   -1.564565
 P        5.746934    0.988743    2.606240
 P        1.307105    5.827154    1.405973
 P       -5.428998   -1.326276   -2.428264
 P        3.253186   -4.473407    2.688351
 P        0.395174    0.045424    5.961497
 P       -4.202836   -2.848306    3.531657
 P       -3.911058    3.111702    3.622209
 S        3.338638   -2.280629   -3.321687
 S        5.479410   -0.496698   -1.171588
 S        0.158742    0.053427   -5.205158
 S       -0.199907   -3.363990   -4.454243
 S        3.504393    2.087564   -3.277078
 S        0.510094    3.728469   -4.119125
 S       -3.378138    2.937344   -2.518960
 S       -1.757994    5.797603   -1.175605
 S       -0.154044   -5.123188   -0.556849
 S       -3.375767   -4.748499   -1.998000
 S        5.406267   -1.002169    3.007931
 S        4.274470    2.186592    1.937167
 S        2.278921    4.989469   -0.157745
 S        0.015557    4.633339    2.468595
 S       -3.902131   -0.881980   -3.682756
 S       -5.056285   -1.220111   -0.411334
 S        3.542062   -4.126868    0.716378
 S        1.865264   -3.310012    3.661585
 S       -0.852724   -1.420644    5.439772
 S        1.585763    0.923135    4.487844
 S       -4.585851   -0.893244    3.290506
 S       -2.775113   -3.764461    2.349995
 S       -2.252207    2.523860    4.592524
 S       -3.976896    3.008944    1.560159
  H       -2.184590   -7.040320   -0.878635
  H       -1.305990   -6.433424   -2.808746
  H        2.839187   -5.820992    2.842888
  H       -5.409939   -3.576989    3.378400
  H       -3.828001   -3.163676    4.864023
  H        1.304860   -0.388946    6.959685
  H       -0.255917    1.139057    6.589778
  H       -5.063666    2.411772    4.064748
  H       -4.205967    4.448553    3.992543
  H        2.280070    6.307410    2.319492
  H        0.634063    7.021039    1.034041
  H        2.774260    3.330347   -5.732027
  H        3.192479    4.744224   -4.088201
  H       -2.709228    5.411173   -3.769922
  H       -4.336204    5.569567   -2.288969
  H       -1.287042   -1.859904   -6.642279
  H        0.890269   -2.208612   -6.769220
  H        5.969885   -1.314546   -3.811026
  H       -6.009314   -2.586394   -2.731793
  H       -6.496313   -0.433802   -2.704497
  H        5.877420   -3.039586   -2.435031
  H        4.472480   -4.450125    3.415911
  H        6.861305    1.004019    1.727040
  H        6.294160    1.556909    3.785426
81
ZnAg20_C3_IIIb_S
 Ag         0.000000    0.000000    0.069670
 Ag        -1.058080    1.278186   -2.198165
 Ag        -1.816670    2.112712    0.580261
 Ag         0.934782    2.639192   -0.442990
 Ag         1.635982    0.277231   -2.198165
 Ag        -0.577902   -1.555417   -2.198165
 Ag        -2.752998   -0.510051   -0.442990
 Ag         0.619527    1.712261    2.204504
 Ag         2.737998    0.516927    0.580261
 Ag         1.818216   -2.129141   -0.442990
 Ag        -0.921327   -2.629639    0.580261
 Ag        -1.792625   -0.319604    2.204504
 Ag         1.173098   -1.392657    2.204504
 Ag        -4.159219    1.724387   -1.855693
 Ag         3.143527    3.350044    1.633713
 Zn         0.000000    0.000000   -4.536608
 Ag         0.586247   -4.464183   -1.855693
 Ag         0.000000    0.000000    4.643159
 Ag        -4.472987    1.047352    1.633713
 Ag         1.329460   -4.397396    1.633713
 Ag         3.572972    2.739796   -1.855693
 P       -3.578211    0.506062    4.984969
 P        1.350844   -3.351853    4.984969
 P        2.227368    2.845791    4.984969
 P        6.086723    1.635450    0.447565
 P       -1.627020   -6.088982    0.447565
 P       -4.459703    4.453532    0.447565
 P        2.004749    5.780692   -0.679340
 P        4.003851   -4.626510   -0.679340
 P       -6.008601   -1.154182   -0.679340
 P       -2.705119    1.986661   -5.192217
 P       -0.367940   -3.336032   -5.192217
 P        3.073058    1.349371   -5.192217
 S       -2.289263   -1.061129    4.596983
 S       -3.618515    2.089151    3.741550
 S        2.063596   -1.451995    4.596983
 S        0.000000   -4.178301    3.741550
 S        0.225666    2.513124    4.596983
 S        3.618515    2.089151    3.741550
 S        5.122998   -0.124854    0.302482
 S        5.144949    3.405898   -0.010671
 S       -2.669625   -4.374219    0.302482
 S        0.377120   -6.158605   -0.010671
 S       -5.522069    2.752707   -0.010671
 S       -2.453372    4.499073    0.302482
 S        1.525720    5.225867    1.200977
 S        1.681805    4.425036   -2.193207
 S        3.762873   -3.934246    1.200977
 S        2.991291   -3.669004   -2.193207
 S       -5.288593   -1.291621    1.200977
 S       -4.673096   -0.756032   -2.193207
 S       -2.250567    0.018676   -5.340057
 S       -2.582182    2.956098   -3.387408
 S        1.109110   -1.958386   -5.340057
 S       -1.268965   -3.714284   -3.387408
 S        1.141458    1.939710   -5.340057
 S        3.851147    0.758186   -3.387408
  H       -2.266094   -7.074701   -0.347909
  H       -1.730763   -6.646653    1.748739
  H       -6.637373   -2.382859   -1.005813
  H        0.161449   -4.539455   -5.720698
  H       -1.422301   -3.040954   -6.095206
  H       -4.012008    2.129909   -5.720698
  H       -1.922393    2.752226   -6.095206
  H        3.344694    0.288728   -6.095206
  H        3.850559    2.409546   -5.720698
  H        1.255070    6.939563   -1.005813
  H        3.340261    6.253857   -0.773651
  H        2.504283    2.388701    6.299049
  H        2.343803    4.252862    5.125707
  H        6.621552    1.824442    1.748739
  H        7.259918    1.574856   -0.347909
  H        2.511185   -4.156224    5.125707
  H        0.816535   -3.363123    6.299049
  H       -3.320817    0.974422    6.299049
  H        3.745869   -6.019680   -0.773651
  H        5.382303   -4.556704   -1.005813
  H       -4.854988   -0.096638    5.125707
  H       -7.086130   -0.234178   -0.773651
  H       -4.890789    4.822211    1.748739
  H       -4.993824    5.499846   -0.347909
81
ZnAg20_C3_IIId_S
  Ag           0.019575   -0.040675    0.014352
  Ag           0.100139    2.408155    1.381245
  Ag           0.982872   -0.156825    2.652076
  Ag           2.590756    1.061380    0.467863
  Ag           0.620423    2.293284   -1.456050
  Ag          -2.071129    1.801264   -0.504973
  Ag          -1.875415    0.295932    2.045025
  Ag           2.197681   -1.775401    0.514336
  Ag           1.937256   -0.372296   -2.023032
  Ag          -0.964513    0.014057   -2.627743
  Ag          -2.547323   -1.172102   -0.445696
  Ag          -0.687301   -2.293093    1.534670
  Ag          -0.101400   -2.450551   -1.436581
  Zn          -1.090776    1.931442    4.254501
  Ag           4.732144   -0.815496   -0.850008
  Ag          -1.008868    4.585850   -0.300129
  Ag          -3.865045    0.748007   -2.830099
  Ag           0.991156   -4.568918    0.494476
  Ag          -1.085376   -1.497978    4.372986
  Ag          -2.666623   -2.631376   -3.100384
  Ag           3.770600    2.495691   -1.855285
  P         -0.314178   -4.843632    3.877630
  P         -1.036168   -5.626093   -2.320983
  P          4.556618   -4.180287    0.079647
  P          4.541172    0.012043   -4.347482
  P         -5.817356   -1.939448   -1.456664
  P          1.470015    0.587068    6.117203
  P          5.798411    1.870132    1.127779
  P         -2.011871   -0.384832   -5.756847
  P         -4.089141    0.266493    4.750579
  P         -1.077524    5.231468    3.161407
  P         -4.087079    4.216477   -1.903400
  P          1.809684    5.490014   -2.059641
  S         -1.058323   -4.803721    1.957045
  S          0.673415   -3.247878    4.617113
  S          0.821178   -4.776801   -2.013120
  S         -2.686196   -4.676127   -1.666098
  S          3.176169   -3.914807    1.587094
  S          4.328489   -3.160363   -1.642585
  S          2.550698   -0.283026   -4.413858
  S          5.451565    0.833483   -2.694868
  S         -4.908970   -1.476894    0.279022
  S         -4.964676   -1.470745   -3.269940
  S         -0.614403    0.556122    6.071878
  S          2.506631    0.778318    4.426930
  S          5.447512   -0.090392    1.445270
  S          4.206959    3.074075    0.626945
  S         -1.123854   -2.028458   -4.982403
  S         -2.082421    1.305339   -4.590615
  S         -3.599372   -1.583172    4.178121
  S         -3.356135    1.889177    3.651576
  S         -2.483169    4.896859    1.799543
  S          0.285479    3.707263    3.650355
  S         -2.216471    4.620492   -2.512774
  S         -4.509969    2.385671   -1.041218
  S          1.343250    5.494833   -0.103387
  S          1.970419    3.704899   -3.092666
   H         -7.116462   -1.369166   -1.457888
   H         -6.105302   -3.327874   -1.525389
   H         -5.493864    0.446785    4.696187
   H         -4.972824    4.385724   -2.998063
   H         -4.573387    5.175297   -0.976094
   H         -1.647323    5.649959    4.391308
   H         -0.193610    6.296271    2.848770
   H          0.898723    6.266886   -2.821626
   H          3.030036    6.189756   -2.237847
   H          6.367466    2.415985    2.306530
   H          6.834582    2.076299    0.178800
   H          4.628481   -5.564977   -0.222430
   H          5.819163   -3.938550    0.680014
   H          5.245590   -1.195328   -4.594458
   H          4.914429    0.805161   -5.462957
   H         -1.090276   -5.892005   -3.713587
   H         -1.020576   -6.932920   -1.767972
   H          0.533002   -5.973498    4.010403
   H         -3.317549   -0.667454   -6.239192
   H         -1.325787   -0.035194   -6.947552
   H         -1.419635   -5.200562    4.692862
   H         -3.798765    0.531089    6.115619
   H          1.768556   -0.592056    6.848992
   H          1.823300    1.610947    7.033042
81
ZnAg20_C3_IIa_S
   Ag      -0.022155    0.012720    0.015414
   Ag       2.422412    0.750277    1.260683
   Ag       0.283972    2.773172    0.629307
   Zn      -0.137498    0.675872    2.499775
   Ag       1.114462   -1.831640    1.839769
   Ag       2.322267   -1.349335   -0.753006
   Ag       1.781331    1.497051   -1.577902
   Ag      -2.305562    1.401721    0.961589
   Ag      -1.872491   -1.430390    1.619211
   Ag      -0.350981   -2.733476   -0.588044
   Ag       0.117859   -0.699547   -2.708207
   Ag      -1.046014    1.873976   -1.839047
   Ag      -2.400000   -0.831360   -1.232725
   Ag       3.456224    3.423344    0.012026
   Ag      -3.394568    0.341398    3.573785
   Ag       4.108761   -1.681707    1.703460
   Ag       1.589551   -3.759173   -2.638636
   Ag      -4.050394    1.665420   -1.595317
   Ag       0.615687    4.445075   -1.901389
   Ag      -1.820019   -2.968902   -3.359655
   Ag      -0.490100   -1.535439    4.502064
   P      -2.656107    4.611529   -3.103161
   P      -4.806660   -1.198444   -3.636164
   P      -5.703069    1.931677    1.566966
   P      -3.621941   -3.125394    4.218560
   P       0.717984   -2.293321   -5.796345
   P       1.408856    6.077796    1.261920
   P      -0.982411    2.073508    5.436617
   P      -1.144523   -5.834247   -1.410537
   P       3.529225    3.418482   -3.632406
   P       5.705875    1.399555    1.909039
   P       4.762475   -3.750722   -0.984435
   P       2.804601   -3.008623    4.626499
   S      -2.802843    2.607407   -3.572979
   S      -1.723572    5.152408   -1.400257
   S      -4.935531   -0.700681   -1.638362
   S      -3.013045   -1.129458   -4.552140
   S      -4.278096    3.005136    0.526367
   S      -5.340229    0.012874    2.055893
   S      -2.983735   -3.539457    2.359081
   S      -2.877264   -1.505480    5.259587
   S       1.240818   -0.563598   -4.906788
   S       0.161302   -3.938307   -4.693221
   S       2.405085    5.644718   -0.484781
   S       0.322788    4.680328    2.224505
   S      -2.417157    2.601295    4.144091
   S       0.566651    0.852679    4.769251
   S      -2.663964   -4.505791   -1.565276
   S       0.647836   -5.140210   -0.686573
   S       1.538348    3.421027   -3.993910
   S       4.219931    2.209959   -2.118826
   S       5.634864   -0.050224    0.520083
   S       4.002917    2.507132    2.282917
   S       3.912066   -4.032453    0.814241
   S       3.797371   -2.595983   -2.403705
   S       3.700697   -1.274918    4.175840
   S       0.951245   -3.451716    3.814053
    H       1.782879   -2.701497   -6.640028
    H      -0.336299   -2.092781   -6.725710
    H       4.191319    3.015130   -4.820261
    H       5.021691   -5.012879   -1.577733
    H       6.062441   -3.190946   -0.882579
    H       6.746606    2.307387    1.584741
    H       6.114441    0.912088    3.177876
    H       3.603356   -4.135939    4.302333
    H       2.679452   -3.122243    6.034885
    H      -0.343907    3.235437    5.939939
    H      -1.482756    1.462286    6.616383
    H      -6.913335    1.988318    0.829369
    H      -6.009371    2.725405    2.703114
    H      -5.032212   -2.970154    4.263671
    H      -3.422102   -4.258624    5.048282
    H      -5.412565   -2.476707   -3.744974
    H      -5.710627   -0.376380   -4.357535
    H      -3.962428    5.164789   -3.093359
    H      -0.921897   -6.520638   -2.633570
    H      -1.564588   -6.883890   -0.554008
    H      -2.080959    5.223485   -4.247026
    H       4.033101    4.732585   -3.443485
    H       0.602542    7.207550    0.965376
    H       2.370430    6.628473    2.148428
81
ZnAg20_C3_IIIa_S
 Ag          0.000000    0.000000   -0.000448
 Ag          1.476490    0.837464    2.252743
 Ag          2.413134    1.394023   -0.512305
 Ag          0.012650    2.762346    0.508298
 Ag         -1.463510    0.859946    2.252743
 Ag         -0.012980   -1.697410    2.252743
 Ag          2.385936   -1.392128    0.508298
 Ag          0.009403    1.755192   -2.181577
 Ag         -2.413827    1.392824   -0.512305
 Ag         -2.398586   -1.370217    0.508298
 Ag          0.000692   -2.786847   -0.512305
 Ag          1.515339   -0.885739   -2.181577
 Ag         -1.524742   -0.869453   -2.181577
 Ag          4.565780    0.242870    1.666585
 Ag         -1.904368    4.061334   -1.840092
 Ag          0.000000    0.000000    4.736231
 Ag         -2.072559   -4.075516    1.666585
 Zn          0.000000    0.000000   -4.530466
 Ag          4.469403   -0.381436   -1.840092
 Ag         -2.565035   -3.679898   -1.840092
 Ag         -2.493221    3.832646    1.666585
 P          3.367028   -0.532295   -5.182045
 P         -2.144495   -2.649784   -5.182045
 P         -1.222533    3.182079   -5.182045
 P         -5.277288    3.490260   -0.530017
 P         -0.384010   -6.315395   -0.530017
 P          5.661298    2.825135   -0.530017
 P          0.000000    6.136576    0.237865
 P         -5.314431   -3.068288    0.237865
 P          5.314431   -3.068288    0.237865
 P          3.414985    0.605330    5.065701
 P         -1.183261   -3.260129    5.065701
 P         -2.231723    2.654799    5.065701
 S          1.647972   -1.642731   -4.723729
 S          3.939560    0.923211   -3.946625
 S         -2.246633   -0.605821   -4.723729
 S         -1.170256   -3.873364   -3.946625
 S          0.598660    2.248551   -4.723729
 S         -2.769304    2.950153   -3.946625
 S         -4.878586    1.543864   -0.840715
 S         -3.760675    4.854765   -0.245937
 S          1.102267   -4.996911   -0.840715
 S         -2.324013   -5.684222   -0.245937
 S          6.084687    0.829457   -0.245937
 S          3.776318    3.453047   -0.840715
 S          0.248761    5.308359   -1.589851
 S         -0.150861    4.914606    1.884621
 S         -4.721554   -2.438746   -1.589851
 S         -4.180743   -2.587953    1.884621
 S          4.472793   -2.869613   -1.589851
 S          4.331604   -2.326653    1.884621
 S          2.281488   -1.053059    5.015071
 S          3.578851    1.783269    3.375421
 S         -2.052720   -1.449297    5.015071
 S         -0.245070   -3.991010    3.375421
 S         -0.228768    2.502356    5.015071
 S         -3.333781    2.207742    3.375421
  H         -0.086592   -7.162276    0.569352
  H         -0.435400   -7.242758   -1.603549
  H          5.505871   -4.453497    0.473949
  H         -2.143259   -4.221618    5.473224
  H         -0.203623   -3.357491    6.087842
  H          4.727658    0.254692    5.473224
  H          3.009483    1.502403    6.087842
  H         -2.805861    1.855088    6.087842
  H         -2.584399    3.966926    5.473224
  H          1.103906    6.994973    0.473949
  H         -1.091291    7.044879    0.251159
  H         -1.569710    2.776838   -6.496601
  H         -0.810014    4.526079   -5.370975
  H         -6.054712    3.998446   -1.603549
  H         -6.159417    3.656129    0.569352
  H         -3.514693   -2.964532   -5.370975
  H         -1.619957   -2.747828   -6.496601
  H          3.189667   -0.029010   -6.496601
  H         -5.555399   -4.467526    0.251159
  H         -6.609777   -2.541476    0.473949
  H          4.324706   -1.561547   -5.370975
  H          6.646690   -2.577354    0.251159
  H          6.490112    3.244311   -1.603549
  H          6.246009    3.506147    0.569352
81
ZnAg20_C3_IIIc_S
 Ag        -0.000173   -0.038699    0.015466
 Ag         1.500065    1.972364    1.352713
 Ag         1.057216   -0.811338    2.489720
 Ag         2.805845   -0.417145    0.111505
 Ag         1.530454    1.760962   -1.510032
 Ag        -0.896402    2.652471   -0.205285
 Ag        -1.189059    1.058655    2.285090
 Ag         1.022228   -2.672325    0.213606
 Ag         1.206351   -1.197598   -2.248556
 Ag        -1.147882    0.666173   -2.449324
 Ag        -2.819228    0.333833   -0.105364
 Ag        -1.576213   -1.688441    1.639557
 Ag        -1.513258   -1.970096   -1.406627
 Ag         0.637214    1.929680    4.424776
 Ag         3.503634   -3.057651   -1.461774
 Ag         1.454160    4.516683   -0.238948
 Ag        -3.292836    2.745384   -2.265348
 Ag        -1.435185   -4.450593    0.414119
 Zn        -1.049424   -1.095921    4.414185
 Ag        -4.011670   -0.751420   -2.669053
 Ag         4.223425    0.329915   -2.401341
 P        -2.525148   -4.157151    3.940770
 P        -4.060780   -4.188599   -2.072028
 P         1.753563   -5.917570   -0.401575
 P         3.296995   -2.053515   -4.920788
 P        -6.148608    1.319029   -0.617047
 P         2.155608   -1.084109    5.833214
 P         6.021211   -1.344955    0.302476
 P        -2.655864    0.988998   -5.412107
 P        -2.909824    1.630383    5.295348
 P         2.266754    4.827828    3.126407
 P        -1.601362    5.776567   -1.360193
 P         3.961004    3.911880   -2.558692
 S        -3.198178   -3.639288    2.076694
 S        -0.752087   -3.442562    4.623329
 S        -2.008726   -4.420100   -2.032687
 S        -4.889359   -2.579382   -1.195478
 S         0.863268   -5.045903    1.244539
 S         1.891824   -4.867379   -2.112599
 S         1.460237   -1.254870   -4.702326
 S         4.706848   -1.916061   -3.429956
 S        -4.915227    1.137369    0.963783
 S        -5.413417    1.413995   -2.534769
 S         0.373313   -0.033958    6.046932
 S         2.958076   -1.354514    4.025517
 S         4.748333   -2.858060    0.715289
 S         5.226741    0.518950   -0.042966
 S        -2.659858   -0.925689   -4.770700
 S        -1.702207    2.403939   -4.258397
 S        -3.246702   -0.316573    4.815751
 S        -1.767286    2.811950    4.075337
 S         0.664975    5.326039    2.034932
 S         2.720718    2.827619    3.444573
 S         0.090439    5.179866   -2.263290
 S        -2.794058    4.372397   -0.425061
 S         3.927144    4.094886   -0.560197
 S         3.065214    2.276937   -3.462770
  H        -6.964360    2.464996   -0.431332
  H        -7.109066    0.273919   -0.634613
  H        -4.193337    2.220968    5.402547
  H        -2.409419    6.468794   -2.298504
  H        -1.364386    6.771448   -0.375986
  H         2.179507    5.436404    4.404780
  H         3.471732    5.372766    2.611676
  H         3.394905    5.037668   -3.211584
  H         5.306542    3.947614   -3.006201
  H         6.917859   -1.210413    1.393356
  H         6.900477   -1.673660   -0.763044
  H         1.085086   -7.139263   -0.672432
  H         3.018783   -6.362722    0.061199
  H         3.219676   -3.434978   -5.237426
  H         3.883088   -1.513626   -6.094621
  H        -4.413902   -4.297391   -3.441948
  H        -4.642444   -5.358397   -1.518803
  H        -2.441000   -5.566933    4.059892
  H        -3.965427    1.454677   -5.702779
  H        -2.038348    1.025145   -6.688479
  H        -3.574979   -3.835742    4.839898
  H        -2.414112    1.736648    6.621193
  H         1.924054   -2.311046    6.508928
  H         3.049935   -0.423161    6.713977
81
CdAg20_T_I_S
  Cd        0.000000    0.000000    0.000000
  Ag         1.470453    2.441871   -0.076258
  Ag         0.076258   -1.470453    2.441871
  Ag        -0.076258    1.470453    2.441871
  Ag         2.441871    0.076258   -1.470453
  Ag         2.441871   -0.076258    1.470453
  Ag        -1.470453    2.441871    0.076258
  Ag        -1.470453   -2.441871   -0.076258
  Ag         0.076258    1.470453   -2.441871
  Ag        -0.076258   -1.470453   -2.441871
  Ag        -2.441871    0.076258    1.470453
  Ag        -2.441871   -0.076258   -1.470453
  Ag         1.470453   -2.441871    0.076258
  Ag         2.704174    2.704174    2.704174
  S         2.380523    4.569283    1.033607
  S         1.033607    2.380523    4.569283
  S         4.569283    1.033607    2.380523
  Ag         2.776116    2.776116   -2.776116
  S         4.657299    2.938429   -1.099343
  S         1.099343    4.657299   -2.938429
  S         2.938429    1.099343   -4.657299
  S         2.938429   -1.099343    4.657299
  Ag         2.776116   -2.776116    2.776116
  S        -2.938429    1.099343    4.657299
  Ag        -2.776116    2.776116    2.776116
  Ag        -2.704174   -2.704174    2.704174
  S        -1.033607   -2.380523    4.569283
  P         4.124367    4.586768   -0.076131
  P         0.076131    4.124367   -4.586768
  S        -1.033607    2.380523   -4.569283
  S         4.569283   -1.033607   -2.380523
  P         4.586768    0.076131   -4.124367
  P         4.124367   -4.586768    0.076131
  S         4.657299   -2.938429    1.099343
  Ag         2.704174   -2.704174   -2.704174
  P        -0.076131    4.124367    4.586768
  S        -1.099343    4.657299    2.938429
  S        -2.380523    4.569283   -1.033607
  P        -4.124367    4.586768    0.076131
  Ag        -2.704174    2.704174   -2.704174
  P        -4.586768    0.076131    4.124367
  S        -4.569283   -1.033607    2.380523
  P         4.586768   -0.076131    4.124367
  P         0.076131   -4.124367    4.586768
  S         2.380523   -4.569283   -1.033607
  P        -4.124367   -4.586768   -0.076131
  S        -2.380523   -4.569283    1.033607
  S        -4.657299   -2.938429   -1.099343
  Ag        -2.776116   -2.776116   -2.776116
  S        -4.657299    2.938429    1.099343
  S         1.099343   -4.657299    2.938429
  S        -1.099343   -4.657299   -2.938429
  P        -0.076131   -4.124367   -4.586768
  S         1.033607   -2.380523   -4.569283
  S        -2.938429   -1.099343   -4.657299
  P        -4.586768   -0.076131   -4.124367
  S        -4.569283    1.033607   -2.380523
   H        0.915673    4.010454   -5.725262
   H       -0.786191    5.189239   -4.953597
   H        4.010454    5.725262   -0.915673
   H        5.189239    4.953597    0.786191
   H        5.725262    0.915673   -4.010454
   H        4.953597   -0.786191   -5.189239
   H       -0.915673   -4.010454   -5.725262
   H        0.786191   -5.189239   -4.953597
   H       -4.953597    0.786191   -5.189239
   H        4.010454   -5.725262    0.915673
   H        5.189239   -4.953597   -0.786191
   H        0.915673   -4.010454    5.725262
   H       -0.786191   -5.189239    4.953597
   H        5.725262   -0.915673    4.010454
   H        4.953597    0.786191    5.189239
   H       -4.010454   -5.725262   -0.915673
   H       -5.189239   -4.953597    0.786191
   H       -4.953597   -0.786191    5.189239
   H       -5.725262    0.915673    4.010454
   H       -0.915673    4.010454    5.725262
   H        0.786191    5.189239    4.953597
   H       -4.010454    5.725262    0.915673
   H       -5.189239    4.953597   -0.786191
   H       -5.725262   -0.915673   -4.010454
81
CdAg20_T_II_S
  Ag         -0.008902    0.001781   -0.002760
  Cd        -0.692576    0.269857   -2.706411
  Ag          0.454353    2.370719    1.488812
  Ag         -1.660999    2.253129   -0.506991
  Ag          2.006433   -0.634714   -1.876988
  Ag          1.330469    2.172145   -1.261317
  Ag         -2.711683   -0.496303   -0.714555
  Ag          0.678072   -0.437618    2.694859
  Ag         -0.311140   -2.396800   -1.489835
  Ag          1.606796   -2.264007    0.662149
  Ag         -2.053297    0.612579    1.861283
  Ag         -1.249810   -2.162058    1.358578
  Ag          2.656729    0.601967    0.789194
  Ag         -0.708779    3.413329   -3.189587
  S         -1.791773    1.629489   -4.680657
  S         -2.128042    4.587132   -1.496301
  S          1.787195    3.659544   -3.317703
  Ag          0.685847   -1.847292   -4.324963
  S          1.414477    0.369515   -5.363460
  S         -1.726345   -2.489589   -4.740174
  S          2.415989   -3.548096   -3.696304
  S          1.628314    5.393385   -0.256347
  Ag          3.115118    3.589026    0.707505
  S         -3.912452    3.470278    2.024977
  Ag         -4.486016    1.663136    0.364158
  Ag         -0.650820    1.808826    4.276029
  S         -0.182434    4.083450    3.294498
  P         -0.321035    1.108247   -6.048537
  P         -1.703436   -4.369403   -4.014034
  S         -1.243952   -4.717675   -2.032531
  S          4.418427   -0.801923   -2.751743
  P          4.112540   -2.484645   -3.908434
  P          5.951698    1.531722    0.602551
  S          4.936383    2.617341   -0.751629
  Ag          4.416611   -1.635720   -0.360322
  P         -4.084727    4.183349   -2.034556
  S         -4.720761    2.278877   -2.086697
  S         -4.506470   -1.868473   -1.962223
  P         -5.987174   -1.368848   -0.611790
  Ag         -3.044637   -3.519769   -0.721308
  P         -4.195186    2.496730    3.763777
  S         -2.998372    0.878325    4.229597
  P          2.181399    5.348729   -2.186968
  P          1.771596    4.493528    3.826605
  S          5.026574   -0.073250    1.520078
  P          0.336616   -1.253327    6.001362
  S          1.251079    0.344443    5.058655
  S         -0.908028   -2.439258    4.956610
  Ag          0.686972   -3.432260    3.275453
  S         -5.462622   -0.533339    1.142252
  S          3.238801    3.264496    3.207401
  S          3.157891   -2.944931    3.472461
  P          3.931421   -4.231376    2.127016
  S          3.511554   -3.941064    0.129640
  S         -0.069885   -5.335253    1.800470
  P         -2.031684   -5.389672    2.239731
  S         -3.223168   -3.766162    1.774794
   H        -0.815026   -5.197873   -4.747277
   H        -2.963083   -4.963106   -4.282199
   H        -0.967262    0.233314   -6.959927
   H        -0.069154    2.253655   -6.845758
   H         4.303869   -2.047443   -5.245023
   H         5.213076   -3.358660   -3.718065
   H         3.559475   -5.573831    2.398057
   H         5.339900   -4.270075    2.292350
   H        -2.602821   -6.540001    1.637572
   H         6.437397    2.328317    1.671934
   H         7.151033    1.062784    0.007722
   H         1.987088    5.834978    3.416440
   H         1.829042    4.598801    5.240076
   H         3.572821    5.569957   -2.356882
   H         1.613938    6.462399   -2.857768
   H         1.400877   -1.982312    6.592900
   H        -0.352835   -0.753035    7.135561
   H        -4.103965    3.431338    4.826958
   H        -5.524209    2.017367    3.897526
   H        -4.865549    4.988780   -1.165402
   H        -4.320161    4.786546   -3.296660
   H        -6.893990   -0.557603   -1.342335
   H        -6.761409   -2.529409   -0.354796
   H        -2.265762   -5.624248    3.619688
81
CdAg20_T_IIIa_S
  Ag         0.047173   -0.000617    0.000118
  Ag        -2.144832   -0.585349   -1.653888
  Ag        -0.495382    0.924603    2.617225
  Ag        -2.135056   -1.118269    1.367907
  Ag        -0.509616    1.809358   -2.101028
  Ag        -2.112975    1.764269    0.317711
  Ag        -0.545595   -2.719016   -0.508440
  Ag         2.322183    0.541317    1.583101
  Ag         0.571814   -0.810873   -2.668719
  Ag         2.313305    1.076356   -1.296388
  Ag         0.584571   -1.912329    2.027329
  Ag         2.291487   -1.684543   -0.320353
  Ag         0.621600    2.705516    0.632931
  Cd       -4.627230    0.043237    0.022397
  S        -4.664872   -1.407143   -2.052046
  S        -4.640463   -1.027376    2.316135
  S        -4.618009    2.565206   -0.197541
  Ag        -1.629285    0.324394   -4.443982
  S        -3.846619    1.505306   -3.866304
  S        -1.812924   -2.175203   -4.792742
  S         0.258996    1.662066   -5.421920
  S        -3.802213    2.668089    3.232928
  Ag        -1.564122    3.716477    2.500782
  S        -1.777508   -3.045818    4.307708
  Ag        -1.638754   -3.995365    1.966342
  Ag         1.579907   -0.310838    4.431667
  S        -0.651787    0.634246    5.173039
  P        -5.038115   -0.070353   -3.618101
  P        -0.005276   -2.553484   -5.597943
  S         1.706169   -2.199832   -4.502721
  S        -0.658186    4.170165   -3.123777
  P        -0.343001    3.548150   -5.067008
  P         0.106461    6.123582    0.585725
  S        -1.716758    5.269782    0.508791
  Ag         1.590341    3.977250   -1.970753
  P        -5.039462   -3.048285    1.947852
  S        -3.877266   -4.063123    0.689587
  S        -0.738025   -4.783136   -2.039431
  P        -0.413256   -6.158414   -0.534325
  Ag         1.515097   -3.711047   -2.483661
  P         0.035965   -3.571546    5.010506
  S         1.741660   -2.816824    4.130371
  P        -4.981040    3.261335    1.742190
  P        -0.298982    2.621991    5.605107
  S         1.797546    4.967316    0.347436
  P         5.097358   -0.044618    3.487649
  S         3.481960    1.205906    3.788274
  S         4.998003   -1.460507    2.060558
  Ag         4.804836   -0.044931   -0.022748
  S         0.223527   -5.529179    1.266867
  S         0.326685    3.860179    4.148713
  S         5.025821    2.465044    0.158597
  P         5.100894    2.992200   -1.782426
  S         3.463709    2.642940   -2.991290
  S         4.979955   -1.144814   -2.290279
  P         5.043633   -3.090152   -1.777656
  S         3.411616   -3.946761   -0.846774
   H        0.184924   -1.847815   -6.814337
   H        0.016730   -3.905320   -6.026967
   H       -5.082381   -0.947674   -4.732357
   H       -6.390527    0.339386   -3.493136
   H       -1.549087    3.861724   -5.746775
   H        0.580303    4.436946   -5.674892
   H        6.188316    2.382087   -2.460161
   H        5.428597    4.369771   -1.867114
   H        5.346984   -3.855190   -2.933068
   H        0.307549    6.821511    1.804830
   H        0.148651    7.169793   -0.371185
   H       -1.496781    3.076875    6.216187
   H        0.625552    2.687048    6.678872
   H       -4.999399    4.665357    1.538214
   H       -6.339339    2.973247    2.032972
   H        6.200643    0.827829    3.298812
   H        5.413224   -0.665689    4.723279
   H        0.082054   -3.267086    6.395131
   H        0.212336   -4.979602    5.005175
   H       -5.068736   -3.573802    3.265504
   H       -6.399012   -3.131417    1.551342
   H       -1.625654   -6.891577   -0.447021
   H        0.492656   -7.138569   -1.014515
   H        6.140884   -3.382760   -0.926506
81
CdAg20_T_IIIb_S
  Ag          0.000000   -0.000000   -0.047774
  Ag          1.532821    0.712815   -2.309974
  Ag          1.459202   -1.004779    2.130657
  Ag          2.515270    1.164492    0.517190
  Ag         -0.149095   -1.683870   -2.309974
  Ag          2.202330   -1.705384   -0.592313
  Ag          0.375741    2.759966   -0.592313
  Ag         -1.599765   -0.761317    2.130657
  Ag         -1.383726    0.971055   -2.309974
  Ag         -2.578071   -1.054582   -0.592313
  Ag          0.140563    1.766096    2.130657
  Ag         -2.266115    1.596042    0.517190
  Ag         -0.249156   -2.760534    0.517190
  Ag          4.446351    0.128367   -1.562481
  S          3.669808    1.593951   -3.453850
  S          5.086458    1.114783    0.682401
  S          4.387019   -2.393614   -1.746816
  Ag          0.000000   -0.000000   -4.806442
  S          2.208907   -1.209648   -5.003315
  S         -0.056868    2.517794   -5.003315
  S         -2.152039   -1.308146   -5.003315
  S          4.570318   -2.638800    1.770923
  Ag          2.331388   -3.806589    1.611507
  S          2.951283    2.926090    3.842849
  Ag          2.130909    3.922336    1.611507
  Cd         -0.000000    0.000000    4.627171
  S          2.384714   -0.848728    4.640485
  P          3.495800    0.335896   -5.082021
  P         -2.038795    2.859504   -5.082021
  S         -3.215306    2.381171   -3.453850
  S         -0.454502   -3.975123   -3.453850
  P         -1.457005   -3.195400   -5.082021
  P          0.052642   -6.185278    0.352667
  S          1.788607   -5.381546   -0.268673
  Ag         -2.112007   -3.914836   -1.562481
  P          5.330286    3.138228    0.352667
  S          3.766252    4.239752   -0.268673
  S         -0.120579    4.996077   -1.746816
  P         -0.000000    6.152799   -0.043670
  Ag         -2.334344    3.786470   -1.562481
  P          1.406355    3.362318    5.020357
  S         -0.457337    2.489587    4.640485
  P          5.328480   -3.076399   -0.043670
  P          2.208675   -2.899098    5.020357
  S         -1.577798   -4.962394    0.682401
  P         -3.615030   -0.463220    5.020357
  S         -1.927377   -1.640859    4.640485
  S         -4.009709    1.092841    3.842849
  Ag         -4.462297   -0.115747    1.611507
  S          0.000108    5.277412    1.770923
  S          1.058427   -4.018930    3.842849
  S         -4.570427   -2.638612    1.770923
  P         -5.328480   -3.076399   -0.043670
  S         -4.266440   -2.602463   -1.746816
  S         -5.554859    1.141794   -0.268673
  P         -5.382929    3.047049    0.352667
  S         -3.508660    3.847610    0.682401
   H         -2.651882    2.198709   -6.178160
   H         -2.252451    4.226020   -5.397056
   H          3.230079    1.197243   -6.178160
   H          4.786067   -0.162330   -5.397056
   H         -0.578196   -3.395952   -6.178160
   H         -2.533615   -4.063690   -5.397056
   H         -6.606857   -2.490213   -0.233171
   H         -5.624343   -4.463193   -0.079517
   H         -6.069117    3.883126   -0.564987
   H          0.203852   -6.918798    1.558552
   H         -0.328327   -7.197573   -0.564987
   H          3.570312   -3.296831    5.052384
   H          1.815644   -3.031693    6.376992
   H          5.460016   -4.476599   -0.233171
   H          6.677410   -2.639227   -0.079517
   H         -4.640296   -1.443566    5.052384
   H         -3.533345   -0.056547    6.376992
   H          1.717701    3.088240    6.376992
   H          1.069984    4.740397    5.052384
   H          5.889929    3.635940    1.558552
   H          6.397444    3.314447   -0.564987
   H          1.146840    6.966812   -0.233171
   H         -1.053068    7.102420   -0.079517
   H         -6.093781    3.282858    1.558552
81
CdAg20_C3_I_S
  Cd           0.000000    0.000000   -0.047656
  Ag           1.067705    1.302631    2.245856
  Ag           1.805532    2.137682   -0.602195
  Ag          -0.965893    2.632276    0.448690
  Ag          -1.661964    0.273344    2.245856
  Ag           0.594259   -1.575975    2.245856
  Ag           2.762564   -0.479650    0.448690
  Ag          -0.634497    1.694594   -2.241527
  Ag          -2.754053    0.494796   -0.602195
  Ag          -1.796671   -2.152626    0.448690
  Ag           0.948521   -2.632478   -0.602195
  Ag           1.784810   -0.297806   -2.241527
  Ag          -1.150313   -1.396788   -2.241527
  Ag           4.140153    1.846382    1.767231
  Ag          -3.163466    3.306724   -1.715309
  Ag           0.000000    0.000000    4.749738
  Ag          -0.471063   -4.508669    1.767231
  Ag           0.000000    0.000000   -4.690895
  Ag           4.445440    1.086280   -1.715309
  Ag          -1.281974   -4.393004   -1.715309
  Ag          -3.669090    2.662287    1.767231
  P          3.564027    0.449347   -5.047912
  P         -1.392868   -3.311211   -5.047912
  P         -2.171159    2.861864   -5.047912
  P         -6.113627    1.551358   -0.612327
  P          1.713298   -6.070235   -0.612327
  P          4.400329    4.518877   -0.612327
  P         -2.078351    5.737622    0.614524
  P         -3.929751   -4.668716    0.614524
  P          6.008102   -1.068907    0.614524
  P          2.819369    2.002714    5.091950
  P          0.324716   -3.443002    5.091950
  P         -3.144085    1.440288    5.091950
  S          2.270757   -1.105094   -4.634090
  S          3.573638    2.063241   -3.841772
  S         -2.092418   -1.413986   -4.634090
  S         -0.000000   -4.126482   -3.841772
  S         -0.178339    2.519080   -4.634090
  S         -3.573638    2.063241   -3.841772
  S         -5.130090   -0.203863   -0.519167
  S         -5.187931    3.322371   -0.121858
  S          2.741595   -4.340857   -0.519167
  S         -0.283292   -6.154066   -0.121858
  S          5.471223    2.831695   -0.121858
  S          2.388495    4.544719   -0.519167
  S         -1.521103    5.142578   -1.238639
  S         -1.819339    4.403527    2.155171
  S         -3.693052   -3.888602   -1.238639
  S         -2.903897   -3.777357    2.155171
  S          5.214154   -1.253975   -1.238639
  S          4.723235   -0.626170    2.155171
  S          2.500121    0.020959    5.115984
  S          2.587343    3.047824    3.321068
  S         -1.231909   -2.175648    5.115984
  S          1.345821   -3.764617    3.321068
  S         -1.268212    2.154688    5.115984
  S         -3.933165    0.716793    3.321068
   H          2.373308   -7.035688    0.190797
   H          1.805002   -6.648927   -1.905160
   H          6.645996   -2.292752    0.941620
   H         -0.098429   -4.709744    5.570029
   H          1.327620   -3.085044    6.030178
   H          4.127973    2.269630    5.570029
   H          2.007917    2.692275    6.030178
   H         -3.335537    0.392770    6.030178
   H         -4.029544    2.440114    5.570029
   H         -1.337416    6.901978    0.941620
   H         -3.413718    6.220043    0.632963
   H         -2.429055    2.438258   -6.377022
   H         -2.293741    4.271514   -5.152505
   H         -6.660640    1.761286   -1.905160
   H         -7.279738    1.462499    0.190797
   H         -2.552369   -4.122195   -5.152505
   H         -0.897066   -3.322753   -6.377022
   H          3.326121    0.884495   -6.377022
   H         -3.679856   -6.066389    0.632963
   H         -5.308580   -4.609226    0.941620
   H          4.846111   -0.149319   -5.152505
   H          7.093575   -0.153655    0.632963
   H          4.855639    4.887641   -1.905160
   H          4.906431    5.573189    0.190797
81
CdAg20_C3_IIb_S
  Ag          0.010906    0.034381    0.034650
  Cd         -0.606264    0.199657   -2.693145
  Ag         -0.903797    2.586955   -0.797147
  Ag          1.827889    1.559092   -1.526476
  Ag          1.613980   -1.492470   -1.723416
  Ag         -1.158857   -2.262913   -1.131134
  Ag         -2.759723    0.262161   -0.541471
  Ag          1.272575    2.294754    1.165954
  Ag          2.778398   -0.171541    0.673519
  Ag          0.932479   -2.503124    0.975091
  Ag         -1.779045   -1.468190    1.658916
  Ag         -1.659258    1.479891    1.794647
  Ag          0.673381   -0.279348    2.745111
  Ag         -3.478052    1.872227   -2.995944
  Ag          4.205654    2.502662    0.284356
  Ag         -0.186485   -2.451019   -3.989233
  Ag         -1.164454   -4.680332    0.798400
  Ag          0.204910    2.441810    4.006946
  Ag         -3.715261    3.146932    0.269052
  Ag         -0.267417   -3.006125    3.818735
  Ag          4.299482    0.072418   -2.338440
  P        -2.929011    4.148306    3.518089
  P         0.336586   -0.475122    6.141422
  P         3.275898    4.167700    3.211209
  P         6.309412   -0.407171    0.592678
  P        -3.668157   -4.010496    3.273547
  P        -2.592376    5.280093   -2.385077
  P         3.919023    3.627627   -3.056742
  P         2.067234   -5.249266    2.332860
  P        -6.053873    0.704207   -0.757665
  P        -2.258961   -0.179424   -5.717306
  P        -1.670104   -5.307726   -2.697241
  P         3.180016   -2.380762   -4.710093
  S        -2.307311    2.284924    4.150416
  S        -2.436585    4.780390    1.669039
  S         1.643372    0.589943    4.948881
  S        -1.302825   -1.298758    5.310577
  S         1.276071    4.335378    2.726964
  S         4.253143    2.459118    2.782335
  S         4.772061   -1.527969    1.251328
  S         6.034453    1.061023   -0.823812
  S        -4.036818   -2.343186    2.208694
  S        -1.837927   -4.950344    3.197951
  S        -4.236542    4.079142   -2.089769
  S        -0.726100    4.523445   -2.343336
  S         3.303123    4.276960   -1.244718
  S         3.121984    1.867720   -3.762663
  S         2.156721   -3.552901    3.445975
  S         1.344582   -5.061280    0.426189
  S        -5.271847    1.319515    0.999380
  S        -4.777348   -0.141918   -2.135531
  S        -2.576758   -1.855118   -4.668221
  S        -1.643014    1.531000   -4.708743
  S         0.217713   -4.784026   -3.145746
  S        -2.672481   -4.326991   -1.179381
  S         1.619704   -1.264923   -5.311766
  S         3.787143   -2.347827   -2.734598
   H        -4.640893   -4.989521    2.944701
   H        -3.917568   -3.799698    4.654953
   H        -7.051159   -0.266285   -0.483602
   H        -1.699270   -6.694845   -2.402927
   H        -2.532949   -5.221316   -3.820901
   H        -3.433353    0.179660   -6.426477
   H        -1.309041   -0.350866   -6.757597
   H         2.993105   -3.754646   -5.011975
   H         4.308160   -2.046255   -5.501648
   H         3.616700    4.631858   -4.011749
   H         5.334339    3.552477   -3.142560
   H         3.418030    4.431232    4.597979
   H         3.896051    5.301589    2.625750
   H         6.970286    0.238706    1.670164
   H         7.323120   -1.267638    0.098091
   H         1.139543   -1.436052    6.808763
   H        -0.074217    0.365094    7.207936
   H        -2.474344    5.110762    4.455879
   H         1.372040   -6.282434    3.015413
   H         3.379820   -5.780356    2.247491
   H        -4.332076    4.163758    3.728897
   H        -6.801542    1.727885   -1.397139
   H        -2.738472    6.344152   -1.457259
   H        -2.776392    5.940327   -3.626871
81
CdAg20_C3_IIIb_S
  Ag         0.013470   -0.000287    0.000463
  Ag         2.216750   -1.751383    0.275895
  Ag        -0.580482   -2.756344    0.232069
  Ag         0.616387   -1.621594   -2.226335
  Ag         2.374155    0.635791   -1.421472
  Ag         2.232654    0.917557    1.494847
  Ag         0.386062   -1.164384    2.540973
  Ag        -2.098596   -0.984893   -1.556318
  Ag        -0.324614    1.172655   -2.551001
  Ag         0.641923    2.738694   -0.231536
  Ag        -0.556885    1.626594    2.243892
  Ag        -2.246917   -0.667897    1.518257
  Ag        -2.081864    1.838639   -0.289731
  Ag         1.488607   -3.918503    2.490212
  Ag        -1.539005   -0.773024   -4.515775
  Ag         4.761747   -0.140346    0.244446
  Ag         1.734433    3.969622    2.238986
  Cd        -4.597081    0.133609   -0.234001
  Ag        -1.991520   -3.375820    2.829216
  Ag        -1.692729    4.299367    1.415412
  Ag         1.955630   -0.200703   -4.462371
  P        -5.274990   -2.282031    2.384197
  P        -5.009812    3.655188    0.523112
  P        -4.924184   -0.932439   -3.683380
  P        -0.142506    2.301863   -5.913330
  P        -0.650070    3.985682    4.901232
  P        -0.734686   -6.237537    0.935104
  P         0.540049   -3.554978   -4.992315
  P         0.595726    6.100093   -0.532026
  P         0.023309   -2.576763    5.583011
  P         4.933458   -3.314676    1.656323
  P         5.078396    2.649818    2.300476
  P         5.287579    0.216590   -3.175930
  S        -4.790539   -0.252939    2.265112
  S        -4.111376   -3.612410    1.458590
  S        -4.537844    2.498137   -1.150945
  S        -3.943125    3.423493    2.193539
  S        -4.626458   -1.840675   -1.825734
  S        -3.696036    0.532719   -4.252942
  S        -0.485422    3.110612   -4.103900
  S         0.149218    0.275936   -6.141201
  S        -0.972577    2.014613    4.667335
  S        -0.189174    5.191040    3.295984
  S        -0.475396   -5.447596    2.819344
  S        -0.900547   -5.050351   -0.680053
  S        -1.329809   -3.260287   -4.281561
  S         2.130110   -2.735368   -3.979773
  S        -1.252507    5.335149   -0.824044
  S         2.157163    4.813995   -0.169248
  S        -1.764451   -1.950135    4.877935
  S         1.709759   -2.252492    4.453737
  S         4.909937   -1.448687    2.401663
  S         3.250605   -4.056930    0.715078
  S         5.129104    2.359062    0.313027
  S         3.309931    2.355574    3.327256
  S         5.136988   -1.357895   -1.937471
  S         3.631901    1.403655   -3.521550
   H         0.366518    4.213560    5.864926
   H        -1.775554    4.589904    5.520464
   H         0.242483   -1.938237    6.830222
   H         5.527404    3.964501    2.587044
   H         6.028926    1.849017    2.985380
   H         5.281016   -4.220913    2.690792
   H         5.983025   -3.506690    0.720679
   H         6.301651    1.123377   -2.771697
   H         5.765232   -0.230328   -4.434576
   H         0.767854   -4.953978   -5.040279
   H         0.638922   -3.191272   -6.361337
   H        -6.271861   -0.489572   -3.716077
   H        -4.947132   -2.049230   -4.557724
   H        -1.198361    2.636125   -6.801436
   H         0.968282    2.927621   -6.536814
   H        -4.983534    4.969367   -0.010153
   H        -6.390293    3.458333    0.785787
   H        -6.618974   -2.412276    1.948122
   H         0.590435    7.101973    0.474200
   H         0.942631    6.843196   -1.689052
   H        -5.386923   -2.477308    3.784715
   H        -0.015998   -3.946931    5.953850
   H        -1.868669   -7.086280    1.030139
   H         0.314759   -7.176651    0.758907
81
CdAg20_C3_IIId_S
 Ag        -0.011539    0.003990   -0.002559
 Ag        -2.257501    0.964122    1.424618
 Ag         0.427894    0.780657    2.679930
 Ag        -0.063240    2.770655    0.549232
 Ag        -1.910151    1.538129   -1.430134
 Ag        -2.516457   -1.191321   -0.545648
 Ag        -1.055874   -1.697167    1.991970
 Ag         2.403634    1.306562    0.561322
 Ag         0.999609    1.713165   -2.014536
 Ag        -0.487666   -0.755448   -2.677889
 Ag         0.000881   -2.769625   -0.552042
 Ag         1.763542   -1.576622    1.482164
 Ag         2.132311   -0.960252   -1.527048
 Ag        -2.184342   -0.285480    4.347725
 Ag         2.634869    3.967622   -0.847148
 Ag        -4.666120    0.910969   -0.384037
 Ag        -2.144371   -3.199947   -2.982932
 Cd         4.495908   -0.878200    0.372982
 Ag         1.105046   -1.584613    4.429565
 Ag         1.383162   -3.387169   -3.163339
 Ag        -0.744330    4.475214   -1.782430
 P         4.425649   -2.353075    3.683832
 P         4.791466   -3.092923   -2.482969
 P         5.685843    2.530758    0.042637
 P         1.716760    4.274615   -4.370161
 P        -0.548165   -6.102737   -1.654307
 P         0.302945    1.543240    6.147365
 P         0.680676    5.986235    1.251528
 P        -0.277852   -1.870256   -5.854624
 P        -1.528116   -3.897485    4.504442
 P        -5.281480    0.972073    3.039506
 P        -5.423512   -1.967791   -2.176788
 P        -4.284014    3.912931   -2.088722
 S         4.041808   -2.975842    1.726923
 S         3.492226   -0.733406    4.383012
 S         4.741979   -1.031405   -2.147617
 S         3.318298   -4.227281   -1.758172
 S         4.896667    1.329166    1.557843
 S         4.678964    2.715167   -1.670565
 S         1.608281    2.266157   -4.365791
 S         1.442365    5.362548   -2.642934
 S        -0.213814   -5.164420    0.093082
 S        -0.535651   -5.073752   -3.438033
 S        -0.411277   -0.388486    6.122275
 S         0.923800    2.447487    4.461032
 S         2.311313    4.814052    1.487963
 S        -1.098283    5.117969    0.696061
 S         1.563584   -1.727925   -5.031579
 S        -1.913420   -1.318562   -4.738310
 S         0.396824   -3.924439    3.885475
 S        -2.859922   -2.650048    3.557980
 S        -5.396333   -0.445559    1.620257
 S        -3.437727    1.738786    3.568388
 S        -4.970339   -0.078204   -2.689038
 S        -3.985648   -3.153648   -1.285098
 S        -4.492315    3.419253   -0.151979
 S        -2.566049    3.369309   -3.099968
  H        -1.782104   -6.802804   -1.617516
  H         0.381339   -7.162867   -1.819120
  H        -2.041456   -5.212887    4.371702
  H        -5.896584   -2.656156   -3.323345
  H        -6.538106   -2.034669   -1.300896
  H        -5.900668    0.492574    4.222334
  H        -6.068345    2.110983    2.726818
  H        -5.345639    3.414695   -2.887770
  H        -4.435405    5.316830   -2.225296
  H         0.441708    6.643904    2.485213
  H         0.945125    7.075889    0.380467
  H         7.005052    2.071369   -0.206183
  H         5.910770    3.755007    0.723112
  H         2.971329    4.691786   -4.886995
  H         0.816066    4.820750   -5.321226
  H         4.942027   -3.159806   -3.891885
  H         6.048499   -3.558307   -2.017521
  H         5.831699   -2.204688    3.804051
  H        -0.510316   -3.165024   -6.388912
  H        -0.292012   -1.061287   -7.019433
  H         4.177868   -3.536687    4.425440
  H        -1.621217   -3.681860    5.904804
  H         1.344069    1.552131    7.112313
  H        -0.695400    2.318679    6.792542
81
CdAg20_C3_IIa_S
   Ag           0.018190    0.024856    0.017405
   Ag          -0.524728   -2.557434    1.037637
   Ag           2.017794   -1.027481    1.755602
   Cd           -0.641549   -0.086733    2.740501
   Ag          -2.693610   -0.601627    0.508814
   Ag          -1.263150   -1.842638   -1.680493
   Ag           1.647411   -2.081571   -0.961789
   Ag           1.272127    1.880841    1.716748
   Ag          -1.559045    2.203415    0.927935
   Ag          -1.899740    1.098871   -1.783457
   Ag           0.743312    0.139854   -2.709609
   Ag           2.748439    0.545744   -0.584662
   Ag           0.490931    2.582022   -1.126803
   Ag           2.109683   -4.268497    1.040473
   Ag          -0.729847    2.948350    3.779404
   Ag          -3.156708   -3.525862   -0.018523
   Ag          -2.131967   -0.427747   -4.358714
   Ag           3.161135    3.509034    0.039104
   Ag           4.560388   -1.768521    0.269459
   Ag          -0.371628    2.661291   -4.046756
   Ag          -3.620811    0.798888    3.230278
   P           6.049616    1.356291   -0.165163
   P           1.923394    5.065253   -2.944931
   P           2.197664    4.812766    3.281964
   P          -3.838101    4.298676    2.672851
   P           0.882833    0.112265   -6.236799
   P           4.235651   -3.011150    3.649325
   P          -1.267634    0.189091    6.008904
   P          -3.886703    2.734446   -3.884320
   P           3.879098   -4.237477   -2.154597
   P          -1.055727   -5.900951    1.415457
   P          -3.645570   -3.545890   -3.452079
   P          -5.515837   -1.959845    1.964244
   S           4.617394    2.091723   -1.456378
   S           5.471451    0.253612    1.418254
   S           1.389542    5.006954   -0.956107
   S           2.032695    3.330124   -3.968266
   S           3.299731    3.229101    2.555498
   S           0.257481    4.989723    2.766361
   S          -3.454752    3.809364    0.764103
   S          -3.265727    3.062640    4.223818
   S           1.778439   -0.861075   -4.716016
   S          -0.926286    1.057293   -5.986732
   S           4.471463   -3.853792    1.788785
   S           2.734789   -1.723583    4.035110
   S           0.336073    1.189813    5.283134
   S          -2.306640   -0.959037    4.657193
   S          -2.376186    3.854399   -3.135528
   S          -4.067360    0.805747   -3.203555
   S           4.516545   -2.318347   -2.174253
   S           1.964705   -4.603055   -1.501161
   S          -1.566690   -5.435251   -0.469945
   S           0.094465   -4.572055    2.503136
   S          -4.617555   -2.704612   -1.908879
   S          -1.757378   -2.871278   -3.959998
   S          -4.051275   -3.273603    2.345946
   S          -5.033705   -0.033672    1.369621
    H           0.730993   -0.790369   -7.320800
    H           1.744437    1.095642   -6.789438
    H           3.965667   -4.743439   -3.476837
    H          -4.453939   -3.452605   -4.614002
    H          -3.500841   -4.949071   -3.296224
    H          -0.382997   -7.149866    1.420518
    H          -2.186302   -6.163563    2.232331
    H          -6.413628   -2.421189    0.966684
    H          -6.357525   -1.845284    3.100335
    H          -0.828525   -0.669752    7.048374
    H          -2.169020    1.051739    6.686272
    H           2.857400    6.017365    2.927700
    H           2.374615    4.777557    4.689420
    H          -3.301316    5.569203    3.008272
    H          -5.231600    4.514666    2.827411
    H           1.033240    5.987800   -3.552898
    H           3.170842    5.731202   -3.059954
    H           6.824474    2.447319    0.305865
    H          -3.883123    2.730008   -5.304318
    H          -5.107251    3.395839   -3.593333
    H           6.974944    0.665603   -0.989763
    H           4.777371   -5.084776   -1.453459
    H           5.490583   -2.424711    3.958767
    H           4.171941   -4.080479    4.579557
81
CdAg20_C3_IIIa_S
 Ag         -0.122169    0.002997   -0.008659
 Ag          2.019522    0.418506    1.757365
 Ag         -0.809866    0.834065    2.617410
 Ag          0.195055   -1.929728    2.061457
 Ag          2.108998   -1.681330   -0.254986
 Ag          2.232673    1.111154   -1.060617
 Ag          0.402809    2.720081    0.671549
 Ag         -2.372048   -1.201205    1.163521
 Ag         -0.666197   -2.703181   -0.673015
 Ag          0.550420   -0.817733   -2.653556
 Ag         -0.457965    1.915693   -2.079592
 Ag         -2.237751    1.829188    0.270491
 Ag         -2.141265   -0.466328   -1.903266
 Ag          1.640648    3.071903    3.382089
 Ag         -1.911968   -4.185877    1.689110
 Cd          4.545140   -0.108885    0.316909
 Ag          2.126243    1.221903   -4.190314
 Ag         -4.680610    0.111472   -0.324922
 Ag         -1.788557    3.726657    2.634218
 Ag         -1.353297    0.579770   -4.675111
 Ag          1.615294   -4.422951    1.182936
 P         -5.083135    3.208864    1.530590
 P         -4.772619    0.205383   -3.956252
 P         -5.223091   -3.051469    1.375243
 P         -0.612017   -6.227664   -0.975214
 P         -0.085755    3.939678   -4.957245
 P         -0.878306    2.324943    5.824454
 P          0.231479   -4.154410    4.514398
 P          1.004107   -1.832211   -5.773833
 P          0.690169    5.939637    1.392915
 P          4.961718    1.524358    3.447402
 P          5.388917    1.735847   -2.604545
 P          5.059348   -3.626585    0.227882
 S         -4.569102    2.630577   -0.385445
 S         -3.968851    2.586702    3.087346
 S         -4.515784   -1.206929   -2.469021
 S         -3.487339    1.748535   -4.090913
 S         -4.815735   -1.091413    1.887729
 S         -3.928555   -4.064055    0.212757
 S         -0.358387   -4.644001   -2.191880
 S         -0.274304   -6.082411    1.048243
 S         -0.098694    4.208854   -2.962608
 S          0.400360    2.121460   -5.786935
 S         -0.290080    3.963643    4.729140
 S         -0.748948    0.462642    5.071602
 S         -1.603535   -3.436000    4.070105
 S          1.837371   -3.370989    3.496623
 S         -0.921109   -1.849483   -5.162624
 S          2.437828   -1.301712   -4.398566
 S         -1.167859    5.374741    0.837770
 S          2.175663    4.518308    1.349881
 S          5.429841    2.004517    1.545643
 S          3.031805    1.067942    4.005376
 S          5.627075   -0.187367   -2.046735
 S          3.532372    2.627395   -2.646048
 S          5.319879   -2.209308    1.638626
 S          3.234584   -3.928851   -0.679108
  H          0.782615    4.900507   -5.536820
  H         -1.336496    4.288365   -5.530833
  H          1.106647    6.992458    0.538487
  H          5.971706    1.864008   -3.890000
  H          6.192564    2.603396   -1.819626
  H          5.419263    2.589646    4.262291
  H          5.742390    0.432858    3.909470
  H          5.975256   -3.460175   -0.843514
  H          5.480905   -4.853595    0.797840
  H          0.472688   -3.931298    5.894138
  H          0.283911   -5.570623    4.427736
  H         -6.502038   -3.088741    0.762468
  H         -5.461687   -3.708393    2.609961
  H         -1.919768   -6.765849   -1.098376
  H          0.192476   -7.294766   -1.451489
  H         -4.842869   -0.540993   -5.160957
  H         -6.088256    0.724694   -3.847421
  H         -6.429492    2.824717    1.758858
  H          1.184573   -1.050590   -6.945530
  H          1.336456   -3.133343   -6.230086
  H         -5.180355    4.623310    1.470872
  H          0.697342    6.568370    2.665941
  H         -2.201237    2.616210    6.248685
  H         -0.160017    2.368371    7.047010
81
CdAg20_C3_IIIc_S
  Ag         0.016716    0.032530    0.025200
  Ag         0.899151   -1.371476   -2.287445
  Ag        -0.771894    1.150306   -2.410617
  Ag         2.038703    1.293301   -1.518185
  Ag         2.540877   -1.212078    0.055810
  Ag         0.129824   -2.811763    0.152325
  Ag        -1.952961   -1.353380   -1.384033
  Ag         0.042661    2.862823   -0.158485
  Ag         1.986251    1.475078    1.432684
  Ag         0.752698   -1.051437    2.512056
  Ag        -1.988558   -1.230744    1.602159
  Ag        -2.549351    1.135462   -0.054556
  Ag        -0.791312    1.349897    2.410012
  Ag        -1.591474   -1.563280   -4.325583
  Ag         2.850078    3.987373   -0.079572
  Ag         2.438767   -3.824282   -1.483505
  Ag        -0.484806   -3.705407    3.127083
  Ag        -2.409939    3.771922    1.399285
  Cd        -3.682710    0.761777   -2.756900
  Ag        -1.663773   -0.626846    4.560327
  Ag         4.785872    0.993102   -0.397217
  P        -5.323668    3.280786   -0.845118
  P        -2.902774    2.629007    4.801936
  P         0.168845    6.155726    0.598094
  P         4.945754    2.896758    2.641603
  P        -4.006809   -3.216968    3.663635
  P        -1.853574    1.725112   -5.809613
  P         4.183484    3.203370   -3.242543
  P         1.424547   -1.893631    5.672733
  P        -4.894065   -2.572692   -3.057382
  P         1.182295   -3.791033   -4.721252
  P         1.045075   -6.013780    0.850004
  P         5.571525   -2.487274   -0.831705
  S        -4.536676    2.469467    0.872971
  S        -4.293250    3.261422   -2.584149
  S        -1.399041    3.503215    3.688689
  S        -3.655176    0.855408    4.223296
  S        -1.270427    5.082267   -0.419797
  S         1.533452    5.166503    1.698986
  S         3.596683    1.551490    3.299555
  S         5.210201    3.250278    0.633504
  S        -4.021858   -2.652502    1.731187
  S        -2.286635   -3.121697    4.786961
  S        -3.164011    0.209552   -5.285881
  S        -0.390061    2.318873   -4.576569
  S         2.586084    4.238790   -2.567241
  S         4.239146    1.177379   -2.897407
  S         0.571370   -0.068015    5.544548
  S         1.828532   -2.906588    3.925023
  S        -5.558422   -0.891253   -2.148833
  S        -2.943108   -3.193073   -2.866432
  S         0.712576   -4.804817   -3.060092
  S         0.837579   -1.747616   -4.817678
  S         2.728371   -4.920161    0.777692
  S        -0.773646   -5.050875    1.032997
  S         4.435366   -2.632834   -2.479603
  S         4.988375   -1.238647    0.716257
   H        -4.483962   -4.550279    3.751474
   H        -4.981457   -2.505184    4.410904
   H        -5.711281   -3.628058   -2.580895
   H         1.143750   -6.948734    1.912400
   H         0.902623   -6.858290   -0.281829
   H         0.521183   -4.371413   -5.834053
   H         2.549776   -3.926199   -5.075773
   H         5.789611   -3.746528   -0.214544
   H         6.884766   -2.100617   -1.203075
   H         4.263017    3.378740   -4.647833
   H         5.406129    3.776965   -2.803672
   H        -0.487437    7.098210    1.431025
   H         0.769458    6.986928   -0.382427
   H         4.719608    4.172318    3.221635
   H         6.215221    2.551068    3.172470
   H        -2.402667    2.593895    6.129302
   H        -3.967398    3.560793    4.907135
   H        -5.670214    4.633844   -0.604224
   H         0.701732   -2.758519    6.536316
   H         2.660044   -1.757231    6.355902
   H        -6.594137    2.665945   -0.994037
   H        -5.202166   -2.556779   -4.442963
   H        -2.687956    2.813762   -6.174972
   H        -1.328332    1.322580   -7.064604
81
HgAg20_T_I_S
  Hg         0.000000    0.000000    0.000000
  Ag         1.472161    2.452838   -0.067801
  Ag         0.067801   -1.472161    2.452838
  Ag        -0.067801    1.472161    2.452838
  Ag         2.452838    0.067801   -1.472161
  Ag         2.452838   -0.067801    1.472161
  Ag        -1.472161    2.452838    0.067801
  Ag        -1.472161   -2.452838   -0.067801
  Ag         0.067801    1.472161   -2.452838
  Ag        -0.067801   -1.472161   -2.452838
  Ag        -2.452838    0.067801    1.472161
  Ag        -2.452838   -0.067801   -1.472161
  Ag         1.472161   -2.452838    0.067801
  Ag         2.710649    2.710649    2.710649
  S         2.412951    4.567457    1.024277
  S         1.024277    2.412951    4.567457
  S         4.567457    1.024277    2.412951
  Ag         2.773917    2.773917   -2.773917
  S         4.668646    2.908148   -1.109311
  S         1.109311    4.668646   -2.908148
  S         2.908148    1.109311   -4.668646
  S         2.908148   -1.109311    4.668646
  Ag         2.773917   -2.773917    2.773917
  S        -2.908148    1.109311    4.668646
  Ag        -2.773917    2.773917    2.773917
  Ag        -2.710649   -2.710649    2.710649
  S        -1.024277   -2.412951    4.567457
  P         4.158084    4.561958   -0.084229
  P         0.084229    4.158084   -4.561958
  S        -1.024277    2.412951   -4.567457
  S         4.567457   -1.024277   -2.412951
  P         4.561958    0.084229   -4.158084
  P         4.158084   -4.561958    0.084229
  S         4.668646   -2.908148    1.109311
  Ag         2.710649   -2.710649   -2.710649
  P        -0.084229    4.158084    4.561958
  S        -1.109311    4.668646    2.908148
  S        -2.412951    4.567457   -1.024277
  P        -4.158084    4.561958    0.084229
  Ag        -2.710649    2.710649   -2.710649
  P        -4.561958    0.084229    4.158084
  S        -4.567457   -1.024277    2.412951
  P         4.561958   -0.084229    4.158084
  P         0.084229   -4.158084    4.561958
  S         2.412951   -4.567457   -1.024277
  P        -4.158084   -4.561958   -0.084229
  S        -2.412951   -4.567457    1.024277
  S        -4.668646   -2.908148   -1.109311
  Ag        -2.773917   -2.773917   -2.773917
  S        -4.668646    2.908148    1.109311
  S         1.109311   -4.668646    2.908148
  S        -1.109311   -4.668646   -2.908148
  P        -0.084229   -4.158084   -4.561958
  S         1.024277   -2.412951   -4.567457
  S        -2.908148   -1.109311   -4.668646
  P        -4.561958   -0.084229   -4.158084
  S        -4.567457    1.024277   -2.412951
   H        0.921832    4.059929   -5.703332
   H       -0.780114    5.226493   -4.913365
   H        4.059929    5.703332   -0.921832
   H        5.226493    4.913365    0.780114
   H        5.703332    0.921832   -4.059929
   H        4.913365   -0.780114   -5.226493
   H       -0.921832   -4.059929   -5.703332
   H        0.780114   -5.226493   -4.913365
   H       -4.913365    0.780114   -5.226493
   H        4.059929   -5.703332    0.921832
   H        5.226493   -4.913365   -0.780114
   H        0.921832   -4.059929    5.703332
   H       -0.780114   -5.226493    4.913365
   H        5.703332   -0.921832    4.059929
   H        4.913365    0.780114    5.226493
   H       -4.059929   -5.703332   -0.921832
   H       -5.226493   -4.913365    0.780114
   H       -4.913365   -0.780114    5.226493
   H       -5.703332    0.921832    4.059929
   H       -0.921832    4.059929    5.703332
   H        0.780114    5.226493    4.913365
   H       -4.059929    5.703332    0.921832
   H       -5.226493    4.913365   -0.780114
   H       -5.703332   -0.921832   -4.059929
81
HgAg20_T_II_S
  Ag        -0.046261    0.035620    0.009667
  Hg         2.428323   -1.264876    0.243129
  Ag        -1.996285   -0.419299    2.032165
  Ag         0.808137   -0.199403    2.718018
  Ag         0.355893   -2.159781   -1.742643
  Ag        -0.357398   -2.584578    1.103425
  Ag         2.203003    1.611373    0.813508
  Ag        -2.432481    1.442841   -0.388131
  Ag         1.803892    0.382888   -2.142531
  Ag        -1.017702    0.395839   -2.665497
  Ag        -0.419746    2.239644    1.757772
  Ag         0.122905    2.639973   -1.108407
  Ag        -2.356013   -1.494022   -0.658393
  Ag         2.120533   -3.036986    2.888445
  S         4.310770   -2.503293    1.680858
  S         1.378823   -1.596278    4.795486
  S         0.662380   -4.814657    1.872452
  Ag         3.329615   -2.280413   -2.463451
  S         3.262195   -4.423607   -1.093946
  S         5.229621   -0.668717   -2.006591
  S         2.120407   -2.209470   -4.663865
  S        -2.005162   -3.634233    3.850028
  Ag        -3.246043   -3.166238    1.699450
  S        -0.082886    2.294917    5.154920
  Ag         1.948176    2.429157    3.670597
  Ag        -3.384381    2.275229    2.395954
  S        -3.404538    0.361770    4.033452
  P         4.626089   -4.046968    0.325875
  P         5.003127    0.595671   -3.552517
  S         3.263000    1.694638   -3.763949
  S        -0.362205   -4.193081   -3.146836
  P         1.085561   -3.935804   -4.595754
  P        -4.417085   -4.104776   -1.472205
  S        -3.012762   -4.802890   -0.215363
  Ag        -2.027187   -2.339370   -3.584650
  P         3.031053   -0.471642    5.331930
  S         3.848950    0.782509    3.992925
  S         4.543613    2.582451    0.314788
  P         4.260406    4.155526    1.622499
  Ag         3.092159    3.114237   -1.681685
  P        -1.061064    3.976555    4.640010
  S        -1.772942    4.193781    2.711617
  P        -0.813872   -5.150501    3.284082
  P        -5.060555   -0.758588    3.511463
  S        -4.192999   -2.222912   -2.301306
  P        -4.622681    4.061503   -0.539195
  S        -4.774259    2.170550    0.289928
  S        -2.817375    4.762710   -1.080980
  Ag        -2.216810    3.144937   -2.918730
  S         2.408176    4.520085    2.322373
  S        -5.174546   -1.537949    1.660799
  S        -3.920907    1.420224   -3.635028
  P        -3.075161    0.666766   -5.305919
  S        -1.348303   -0.436722   -5.107223
  S        -0.225977    3.584063   -4.396236
  P         0.609110    5.140574   -3.434440
  S         1.309536    4.890943   -1.506726
   H        5.162041   -0.061171   -4.800308
   H        6.087180    1.509994   -3.551632
   H        5.913604   -3.783628   -0.209452
   H        4.845445   -5.218593    1.094218
   H        1.938255   -5.063279   -4.469862
   H        0.486934   -4.150981   -5.863454
   H       -2.777260    1.680624   -6.253161
   H       -4.042661   -0.111581   -5.992272
   H        1.672572    5.646005   -4.225299
   H       -5.706791   -4.086518   -0.880151
   H       -4.586374   -5.030019   -2.533961
   H       -5.161206   -1.752034    4.519889
   H       -6.215980    0.029250    3.749588
   H       -1.548483   -6.251983    2.773180
   H       -0.196678   -5.706596    4.433874
   H       -5.543916    4.057256   -1.618650
   H       -5.220044    4.978067    0.363577
   H       -2.148435    4.159802    5.532293
   H       -0.282189    5.140080    4.871177
   H        2.637497    0.192906    6.522456
   H        4.028266   -1.364764    5.800934
   H        5.194758    3.936382    2.667980
   H        4.759833    5.336191    1.015208
   H       -0.266143    6.255196   -3.358816
81
HgAg20_T_IIIa_S
   Ag       0.169907    0.113596    0.240112
   Ag      -2.115453    1.114322   -1.294179
   Ag       0.159202   -2.797681    0.240757
   Ag      -0.299462   -1.315644   -2.105391
   Ag      -1.970474    1.435794    1.471923
   Ag      -2.391829   -1.211154    0.383292
   Ag       1.288687    1.197412   -2.175196
   Ag       2.158828   -1.337593    1.752216
   Ag      -0.139737    2.934273   -0.395428
   Ag       0.690104    2.236011    2.180203
   Ag       2.414581   -1.449721   -1.132920
   Ag       2.854795    1.054329    0.193532
   Ag      -0.739279   -1.379625    2.665418
   Hg      -3.421024   -1.516265   -3.119765
   S      -3.800857    0.932895   -3.111380
   S      -1.124952   -1.845070   -4.377339
   S      -4.442436   -3.659704   -2.480512
   Ag      -2.729571    4.114212   -1.867927
   S      -4.730993    4.604952   -0.649208
   S      -0.695414    4.261691   -3.128181
   S      -3.049422    3.769708    3.884824
   S      -1.399519   -4.880053   -0.967355
   Ag      -2.459196   -4.065863    1.179753
   S       2.060070   -3.202415   -3.908469
   Ag       2.665535   -0.785100   -3.966701
   Ag       3.312389   -3.726933    0.601685
   S       1.286924   -5.075832    1.053951
   P      -6.358780    4.035469   -1.986856
   P       0.112742    5.817359   -2.083557
   S       0.601637    5.451367   -0.141944
   S      -4.455509    1.878269    1.402679
   P      -4.875189    2.922614    3.208843
   P      -5.193038   -1.925158    2.637601
   S      -4.502080   -2.605834    0.811868
   Ag      -2.839122    0.104465    4.049981
   P      -0.939704    0.144127   -5.178944
   S       0.963583    0.924320   -4.656514
   S       3.003508    3.222021   -2.829418
   P       4.723226    2.123331   -3.085445
   Ag       2.712397    3.906404   -0.447293
   P       3.736014   -4.047440   -3.159460
   S       4.562792   -3.198545   -1.491503
   P      -2.794935   -4.885635   -2.455123
   P       0.638149   -4.888215    2.992588
   S      -4.058791   -1.931338    4.316987
   P       5.751242   -0.981015    1.369742
   S       4.785467   -2.498495    2.296065
   S       5.069728    0.973837    1.492830
   Ag       3.254116    0.995394    3.270360
   S       4.721767    0.122960   -2.762018
   S      -1.169830   -4.000894    3.347248
   S       2.350551   -1.127040    4.266546
   P       0.347610   -0.675638    4.818898
   S      -1.632123    2.203950    3.863738
   S       2.232040    3.205173    3.902396
   P       3.368583    4.652281    2.945851
   S       4.425936    4.273285    1.284172
    H     -0.720958    6.964722   -2.114732
    H      1.247147    6.243587   -2.820967
    H     -7.382019    4.285585   -1.018226
    H     -6.317281    2.637166   -1.684814
    H     -4.685227    3.464901    0.246052
    H     -4.837464    1.785158    4.097154
    H      0.427458    0.554501    5.533496
    H      0.153221   -1.518242    5.951337
    H      2.498464    5.761975    2.788362
    H     -6.324163   -2.732365    2.916252
    H     -5.744335   -0.642321    2.386174
    H      0.609042   -6.197041    3.537933
    H      1.616782   -4.232237    3.783666
    H     -3.370131   -6.179475   -2.521529
    H     -2.106313   -4.773031   -3.690045
    H      7.066642   -0.932507    1.895397
    H      5.970577   -1.252907   -0.006646
    H      3.487601   -5.424548   -2.924578
    H      4.785529   -4.095552   -4.114077
    H     -0.602988   -0.288962   -6.502447
    H     -2.866293    1.062623   -4.126293
    H      5.133940    2.415705   -4.411618
    H      5.769603    2.687714   -2.312087
    H      4.269501    5.104009    3.942704
81
HgAg20_T_IIIb_S
   Ag        0.150727   -0.000246    0.000013
   Ag        2.414189    0.631830    1.564444
   Ag       -2.031720   -1.079939    1.398593
   Ag       -0.420548    1.026199    2.572993
   Ag        2.411373   -1.675041   -0.234918
   Ag        0.687279   -1.819238    2.107816
   Ag        0.690336    2.734166    0.520334
   Ag       -2.033241   -0.667789   -1.634238
   Ag        2.413201    1.036771   -1.332972
   Ag        0.685735   -0.917166   -2.628986
   Ag       -2.030057    1.752695    0.238664
   Ag       -0.421957    1.715342   -2.174680
   Ag       -0.425091   -2.740709   -0.397792
   Ag        1.663075   -0.108403    4.442023
   S        3.549139    1.402770    3.745121
   S       -0.583587    0.841010    5.136795
   S        1.842752   -2.623660    4.249153
   Ag        4.910740   -0.003294   -0.002144
   S        5.113865   -1.317300    2.146827
   S        5.113539    2.514942    0.061345
   S        5.111137   -1.207262   -2.214939
   S       -1.675453   -2.888482    4.437501
   Ag       -1.513361   -3.917638    2.129728
   S       -3.756028    2.785495    3.089846
   Ag       -1.507250    3.804254    2.329225
   Hg       -4.634897    0.003868    0.002434
   S       -4.549307   -0.950670    2.345480
   P        5.184301    0.163458    3.507379
   P        5.183106    2.952457   -1.901469
   S        3.546758    2.539350   -3.092207
   S        3.543275   -3.950108   -0.659100
   P        5.179309   -3.126211   -1.613496
   P       -0.269259   -6.178324   -0.279771
   S        0.353441   -5.474897    1.498468
   Ag        1.656432   -3.795361   -2.314884
   P       -0.257132    2.848739    5.489347
   S        0.364228    4.034393    3.988374
   S        1.846353    4.990778    0.144885
   P        0.148623    6.148321    0.327086
   Ag        1.663108    3.899674   -2.129328
   P       -4.923080    3.301227    1.564976
   S       -4.548374    2.510234   -0.342447
   P        0.144501   -3.358719    5.160825
   P       -4.927177   -2.997542    2.077234
   S       -0.592896   -4.867111   -1.841261
   P       -4.928961   -0.291768   -3.634066
   S       -4.553230   -1.548328   -1.995739
   S       -3.761034    1.285720   -3.951518
   Ag       -1.514058    0.116464   -4.456899
   S       -1.671598    5.287152    0.283520
   S       -3.762215   -4.062190    0.867833
   S       -1.679766   -2.396469   -4.718235
   P        0.139029   -2.790340   -5.488528
   S        1.838454   -2.371043   -4.397098
   S        0.356533    1.437256   -5.489043
   P       -0.262061    3.330609   -5.210960
   S       -0.585631    4.028704   -3.295290
    H        6.272610    2.317645   -2.552665
    H        5.502741    4.326426   -2.050932
    H        6.274588    1.043974    3.283708
    H        5.503227   -0.394731    4.771887
    H        6.269390   -3.374379   -0.739321
    H        5.496998   -3.942216   -2.729506
    H        0.333535   -2.136985   -6.733140
    H        0.179212   -4.159456   -5.857080
    H        0.654701    4.201805   -5.853241
    H       -1.477929   -6.914764   -0.170494
    H        0.644975   -7.171599   -0.715116
    H       -4.938729   -3.443373    3.424724
    H       -6.289478   -3.110144    1.698568
    H        0.338918   -4.763283    5.217182
    H        0.187050   -2.993191    6.530677
    H       -4.942550   -1.235681   -4.694002
    H       -6.290482    0.095151   -3.541962
    H       -6.285032    3.029946    1.853814
    H       -4.934547    4.691165    1.277569
    H       -1.464257    3.313616    6.074066
    H        0.659110    2.968547    6.565506
    H        0.344357    6.899701    1.514894
    H        0.190369    7.151684   -0.674641
    H       -1.469487    3.606598   -5.904573
81
HgAg20_C3_I_S
 Hg        0.000000    0.000000   -0.047082
 Ag         1.086568    1.305668    2.251763
 Ag         1.819985    2.140536   -0.593096
 Ag        -0.945946    2.647875    0.463631
 Ag        -1.674026    0.288161    2.251763
 Ag         0.587458   -1.593829    2.251763
 Ag         2.766100   -0.504724    0.463631
 Ag        -0.617911    1.706618   -2.248044
 Ag        -2.763751    0.505886   -0.593096
 Ag        -1.820154   -2.143151    0.463631
 Ag         0.943766   -2.646421   -0.593096
 Ag         1.786930   -0.318183   -2.248044
 Ag        -1.169019   -1.388435   -2.248044
 Ag         4.172133    1.803332    1.772999
 Ag        -3.139081    3.324759   -1.716929
 Ag         0.000000    0.000000    4.745783
 Ag        -0.524335   -4.514839    1.772999
 Ag         0.000000    0.000000   -4.692874
 Ag         4.448866    1.056144   -1.716929
 Ag        -1.309786   -4.380903   -1.716929
 Ag        -3.647798    2.711507    1.772999
 P        3.564640    0.459345   -5.047393
 P       -1.384516   -3.316741   -5.047393
 P       -2.180124    2.857397   -5.047393
 P       -6.107650    1.625289   -0.609925
 P        1.646284   -6.102025   -0.609925
 P        4.461367    4.476736   -0.609925
 P       -2.035181    5.768214    0.575080
 P       -3.977829   -4.646625    0.575080
 P        6.013010   -1.121589    0.575080
 P        2.864970    1.916330    5.107869
 P        0.227105   -3.439301    5.107869
 P       -3.092075    1.522972    5.107869
 S        2.274943   -1.100251   -4.640014
 S        3.574828    2.063928   -3.829608
 S       -2.090317   -1.420033   -4.640014
 S       -0.000000   -4.127855   -3.829608
 S       -0.184626    2.520284   -4.640014
 S       -3.574828    2.063928   -3.829608
 S       -5.147618   -0.142931   -0.515917
 S       -5.159389    3.382798   -0.117012
 S        2.697591   -4.386503   -0.515917
 S       -0.349895   -6.159561   -0.117012
 S        5.509284    2.776763   -0.117012
 S        2.450027    4.529434   -0.515917
 S       -1.483414    5.154990   -1.272832
 S       -1.779603    4.447533    2.128793
 S       -3.722646   -3.862170   -1.272832
 S       -2.961875   -3.764948    2.128793
 S        5.206060   -1.292821   -1.272832
 S        4.741478   -0.682585    2.128793
 S        2.501266   -0.057569    5.106893
 S        2.640220    2.993153    3.354612
 S       -1.300489   -2.137375    5.106893
 S        1.272037   -3.783074    3.354612
 S       -1.200777    2.194944    5.106893
 S       -3.912257    0.789921    3.354612
  H        2.296471   -7.076111    0.190760
  H        1.727888   -6.680443   -1.903553
  H        6.648742   -2.349113    0.892499
  H       -0.231400   -4.697163    5.576608
  H        1.222265   -3.104582    6.062750
  H        4.183562    2.148183    5.576608
  H        2.077514    2.610804    6.062750
  H       -3.299780    0.493778    6.062750
  H       -3.952162    2.548979    5.576608
  H       -1.289979    6.932536    0.892499
  H       -3.368879    6.255312    0.592599
  H       -2.441585    2.425241   -6.373044
  H       -2.305220    4.266192   -5.160334
  H       -6.649377    1.843827   -1.903553
  H       -7.276328    1.549253    0.190760
  H       -2.542020   -4.129475   -5.160334
  H       -0.879528   -3.327095   -6.373044
  H        3.321113    0.901854   -6.373044
  H       -3.732820   -6.045191    0.592599
  H       -5.358762   -4.583423    0.892499
  H        4.847240   -0.136717   -5.160334
  H        7.101699   -0.210121    0.592599
  H        4.921489    4.836616   -1.903553
  H        4.979856    5.526858    0.190760
81
HgAg20_C3_IIb_S
  Ag        -0.081802   -0.068409   -0.016830
  Hg        1.855264    1.786898   -0.862574
  Ag         0.690217   -0.387959   -2.733721
  Ag        -1.029296    1.932806   -1.813192
  Ag        -0.226667    2.531052    1.125513
  Ag         1.895111    0.630057    1.903373
  Ag         2.488460   -1.219272   -0.480773
  Ag        -2.109476   -0.679156   -1.900846
  Ag        -2.676636    1.012654    0.441624
  Ag        -0.918789    0.152814    2.715598
  Ag         0.802733   -2.105422    1.763029
  Ag         0.134279   -2.688144   -1.065396
  Ag        -2.021077   -1.818940    0.971836
  Ag         4.197681    0.133190   -2.619395
  Ag        -4.113764    1.623272   -2.184589
  Ag         2.671210    3.558966    1.419947
  Ag         1.296872   -0.501730    4.691633
  Ag        -2.757876   -3.598222   -1.379701
  Ag         2.392936   -2.903543   -3.107891
  Ag        -1.338317   -2.742500    3.833927
  Ag        -2.377009    4.236116   -0.437367
  P       -0.182087   -5.270349   -3.266125
  P       -3.508577   -4.731695    1.964177
  P       -5.181502   -1.568469   -3.123004
  P       -5.537061    3.056196    0.803602
  P        1.929298   -4.028604    4.545832
  P        2.555357   -0.468334   -5.742659
  P       -2.299934    3.988740   -4.079954
  P       -2.099542    0.182227    5.743487
  P        5.275369   -2.942267   -1.059602
  P        4.972294    3.406942   -1.231903
  P        3.665382    2.164885    4.431751
  P        0.210450    5.985520    1.363331
  S       -0.732432   -5.095326   -1.284024
  S        0.308756   -3.614469   -4.303211
  S       -4.136218   -3.219179    0.704350
  S       -1.566532   -4.827453    2.491347
  S       -3.292051   -2.318963   -3.485080
  S       -5.474320   -0.369666   -1.532384
  S       -4.435279    1.849759    1.980091
  S       -4.792015    3.794697   -0.966417
  S        2.488055   -3.705431    2.640261
  S        0.614295   -2.769813    5.508670
  S        3.938725   -1.428992   -4.562629
  S        1.102833    0.669332   -4.936997
  S       -2.863867    2.062470   -4.317456
  S       -0.961456    4.416542   -2.578360
  S       -3.036811   -0.960331    4.344008
  S       -0.504444    1.284137    5.093937
  S        3.606920   -4.063635   -1.239887
  S        5.064929   -0.969850   -0.498239
  S        4.950814    2.717014    0.646414
  S        3.672093    2.602439   -2.642527
  S        2.226992    3.460197    3.890997
  S        3.544994    0.198170    3.811526
  S        1.643818    5.440736    0.069648
  S       -1.351546    4.697835    1.801321
   H        3.086842   -4.102058    5.362934
   H        1.376724   -5.326975    4.700662
   H        6.114279   -3.548315   -0.089862
   H        3.768921    2.161512    5.846417
   H        4.957150    2.599279    4.035336
   H        6.272951    3.270681   -1.780541
   H        4.751872    4.807003   -1.304086
   H        0.741042    6.345388    2.629472
   H       -0.371097    7.201089    0.921144
   H       -1.713015    4.429710   -5.293605
   H       -3.416352    4.857699   -3.957388
   H       -6.081337   -2.661777   -3.036269
   H       -5.574188   -0.952523   -4.339417
   H       -6.771108    2.444444    0.460375
   H       -5.964530    4.173686    1.566257
   H       -4.368874   -4.660232    3.090323
   H       -3.878878   -5.971136    1.382099
   H       -1.221241   -5.942610   -3.959497
   H       -1.739664   -0.588694    6.880631
   H       -3.061749    1.074953    6.281657
   H        0.859486   -6.233751   -3.276876
   H        6.083396   -2.993648   -2.225982
   H        2.015400   -1.479251   -6.579890
   H        3.278031    0.329680   -6.666285
81
HgAg20_C3_IIIb_S
  Ag          -0.205407   -0.000629   -0.001641
  Ag           2.034752   -0.854236   -1.461517
  Ag          -0.711401   -1.452420   -2.393267
  Ag           0.316990    1.365832   -2.450607
  Ag           2.024174    1.704590    0.013648
  Ag           2.011712   -0.852774    1.491870
  Ag           0.297459   -2.808784    0.046809
  Ag          -2.323430    0.890510   -1.617055
  Ag          -0.727906    2.793477   -0.068524
  Ag           0.280482    1.441195    2.412028
  Ag          -0.749335   -1.342581    2.445135
  Ag          -2.336356   -1.830972    0.011189
  Ag          -2.347312    0.940590    1.555106
  Ag           1.738064   -3.819581   -2.397036
  Ag          -1.752722    3.651272   -2.822734
  Hg          4.375345   -0.001591    0.031306
  Ag           1.686094   -0.178317    4.524594
  Ag          -4.766629    0.002425   -0.034433
  Ag          -1.760938   -4.258910   -1.765246
  Ag          -1.808535    0.611537    4.548769
  Ag           1.735852    3.998682   -2.086259
  P         -5.116263   -3.463609   -1.064106
  P         -5.151182    0.841591    3.473492
  P         -5.104175    2.622149   -2.526705
  P         -0.624927    6.286974   -0.646770
  P         -0.680225   -2.580879    5.764208
  P         -0.592400   -3.705535   -5.125486
  P          0.633228    2.900422   -5.353041
  P          0.548648    3.190607    5.190001
  P          0.585524   -6.089885    0.173939
  P          5.069845   -2.310591   -2.623402
  P          5.028423   -1.146132    3.365397
  P          5.058081    3.456057   -0.636216
  S         -4.726199   -2.417234    0.674995
  S         -3.880478   -3.260165   -2.639386
  S         -4.732018    1.827052    1.704440
  S         -3.932588   -0.632940    4.101511
  S         -4.703538    0.594191   -2.484109
  S         -3.887923    3.892702   -1.546467
  S         -0.551202    5.054033    0.943348
  S         -0.126441    5.635868   -2.533717
  S         -0.573752   -3.345081    3.904761
  S         -0.194550   -0.618771    6.144111
  S         -0.119598   -5.014051   -3.610314
  S         -0.508748   -1.712443   -4.854035
  S         -1.248125    2.315626   -4.895739
  S          2.129022    2.400292   -4.034369
  S         -1.319372    3.076051    4.424041
  S          2.067325    2.309675    4.121314
  S         -1.292162   -5.385813    0.435724
  S          2.096036   -4.710996   -0.035353
  S          5.400652   -2.356011   -0.637406
  S          3.183078   -2.037519   -3.411527
  S          5.379169    0.593049    2.411906
  S          3.135262   -1.954635    3.501535
  S          5.405901    1.758714   -1.664109
  S          3.163105    3.992263   -0.023101
   H          0.119335   -3.374975    6.626021
   H         -1.975846   -2.758044    6.316123
   H          0.914781   -6.897523    1.292304
   H          5.538792   -1.006037    4.680264
   H          5.828087   -2.193854    2.839141
   H          5.595604   -3.513832   -3.156851
   H          5.868019   -1.323224   -3.257800
   H          5.845883    3.517651    0.542527
   H          5.584097    4.521521   -1.409085
   H          0.979591    2.334286   -6.606574
   H          0.705335    4.292311   -5.624324
   H         -6.429613    2.817312   -2.060354
   H         -5.219837    2.942306   -3.904097
   H         -1.912436    6.868904   -0.781929
   H          0.184374    7.420723   -0.377969
   H         -5.290875    1.871380    4.439263
   H         -6.471251    0.329510    3.388052
   H         -6.434124   -3.146177   -1.481972
   H          0.600705    2.728772    6.531548
   H          0.883572    4.561448    5.332637
   H         -5.248122   -4.815507   -0.653914
   H          0.659492   -7.018767   -0.897361
   H         -1.877744   -4.106043   -5.575194
   H          0.226641   -4.046754   -6.232530
81
HgAg20_C3_IIId_S
   Ag        -0.152679   -0.002981   -0.031792
   Ag         2.096838    1.236157    1.106970
   Ag         1.716863    0.975430   -1.888518
   Ag         0.004504    2.813083   -0.284023
   Ag        -0.484909    1.444496    2.371585
   Ag         0.873840   -1.123685    2.357820
   Ag         2.244651   -1.429185   -0.256784
   Ag        -1.174372    1.234870   -2.360085
   Ag        -2.565783    1.441555    0.192266
   Ag        -2.056559   -1.038665    1.781828
   Ag        -0.337343   -2.833689    0.200364
   Ag         0.257936   -1.526607   -2.356172
   Ag        -2.471410   -1.248475   -1.042540
   Hg        4.837663    0.249820   -0.473983
   Ag        -2.595621    3.840642   -1.709194
   Ag         1.989944    1.043358    4.069795
   Ag        -1.048166   -3.356784    3.403583
   Ag        -2.190848   -1.062296   -4.076163
   Ag         3.095961   -1.393338   -3.214971
   Ag        -3.213308   -3.732838    0.577785
   Ag        -1.613846    4.334658    1.704641
   P         0.849906   -2.148383   -5.731532
   P        -4.451900   -3.516550   -2.680946
   P        -3.379001    2.274632   -4.735587
   P        -5.075079    3.806925    0.899986
   P        -0.650151   -6.185853    1.232193
   P         4.738084    1.887052   -3.624725
   P         0.009965    6.090656   -1.055725
   P        -4.539782   -2.337934    3.545643
   P         5.059734   -3.369675   -1.053482
   P         5.181452    1.678801    2.823101
   P         1.425806   -2.019972    5.637218
   P         0.092776    3.819731    4.820365
   S        -0.502567   -2.922231   -4.385212
   S         1.934748   -0.518951   -5.245939
   S        -4.329342   -1.459099   -2.806165
   S        -2.975812   -4.543013   -1.776126
   S        -1.598207    1.248689   -4.908017
   S        -4.255761    2.415346   -2.928064
   S        -4.693061    1.887975    1.374001
   S        -3.572126    5.088783    0.325587
   S         0.761814   -5.060794    0.342428
   S        -2.170972   -5.328373    2.319544
   S         5.400642    0.033975   -2.929816
   S         3.216993    2.815809   -2.733985
   S        -0.536841    4.950179   -2.626892
   S         0.607475    5.144972    0.671487
   S        -4.922307   -2.183634    1.565052
   S        -2.742048   -1.615937    4.228798
   S         3.586042   -3.703035   -2.359820
   S         4.709573   -2.110127    0.573281
   S         4.366645    0.084054    3.671700
   S         4.526431    2.300675    0.920891
   S         0.539551   -0.219569    5.694865
   S         1.403807   -3.117827    3.887180
   S         1.884401    3.571373    3.944063
   S        -1.625098    3.134037    3.897795
    H        -0.015388   -7.125055    2.085530
    H        -1.293956   -7.031491    0.291242
    H         5.455917   -4.587998   -0.446218
    H         0.875739   -2.834289    6.660119
    H         2.794171   -1.957921    6.010630
    H         6.589882    1.548547    2.716555
    H         5.029644    2.886772    3.553366
    H         0.057729    3.253432    6.121098
    H        -0.094936    5.200291    5.086021
    H         1.088839    6.918606   -1.459608
    H        -0.985319    7.047272   -0.722588
    H        -4.308754    1.708188   -5.645367
    H        -3.134205    3.547977   -5.311914
    H        -6.050574    3.897194   -0.127240
    H        -5.741280    4.417094    1.993994
    H        -5.719512   -3.774293   -2.097760
    H        -4.616844   -4.028278   -3.993771
    H         0.171872   -1.868706   -6.945473
    H        -4.714459   -3.666980    4.014278
    H        -5.558696   -1.641345    4.244594
    H         1.679756   -3.240315   -6.096188
    H         6.265852   -2.925025   -1.657512
    H         4.526284    1.616469   -5.002196
    H         5.876792    2.732185   -3.647231
81
HgAg20_C3_IIa_S
  Ag          0.043449    0.005010    0.048076
  Ag          0.133445   -0.252381   -2.788309
  Ag          0.171643   -2.686468   -0.922602
  Hg        -2.300244   -0.944525   -1.133890
  Ag         -1.377080    1.967702   -1.452774
  Ag          1.491578    1.916302   -1.462198
  Ag          2.484602   -0.910848   -1.088538
  Ag         -1.445996   -1.906786    1.505842
  Ag         -2.353970    0.921274    1.320009
  Ag         -0.018301    2.659513    1.060068
  Ag          2.402847    0.933763    1.239651
  Ag          1.608094   -1.905119    1.465210
  Ag          0.044967    0.380820    2.862644
  Ag          2.153558   -2.538342   -3.581227
  Ag         -4.473925   -1.360339    1.304207
  Ag          0.021200    2.440350   -4.072228
  Ag          2.465257    4.236959    0.445066
  Ag          0.099917   -2.420875    4.057815
  Ag          2.865968   -3.982770   -0.386965
  Ag          1.785023    2.772593    3.619976
  Ag         -4.627427    1.132191   -1.368170
  P          2.597873   -4.789805    3.001939
  P          1.116022    0.357134    6.074777
  P         -3.385609   -3.285440    3.978773
  P         -5.703921    1.945955    1.943142
  P          5.145495    2.839331    2.384720
  P          0.688221   -5.690915   -2.687665
  P         -5.370119   -2.463767   -1.907593
  P         -0.100201    5.577310    2.657844
  P          5.424695   -2.172366   -1.998348
  P          1.010422   -0.228567   -6.071084
  P          2.377159    4.785669   -3.093928
  P         -3.348301    3.233439   -3.976291
  S          2.556130   -2.840122    3.678151
  S          1.578541   -5.265281    1.331168
  S         -0.647695   -0.323315    5.262350
  S          2.650753    0.766567    4.826353
  S         -1.657193   -3.944042    3.066578
  S         -3.950742   -1.365281    3.738060
  S         -3.856261    2.708713    2.155736
  S         -6.102737    0.487822    0.544006
  S          4.849130    1.210328    1.232228
  S          3.670344    4.244023    2.652587
  S          2.577862   -4.884542   -2.784869
  S         -0.894107   -4.584302   -2.117429
  S         -4.557827   -3.317031   -0.279110
  S         -4.317071   -0.970283   -2.883115
  S         -0.393895    3.973816    3.857234
  S          0.111535    5.231886    0.644492
  S          4.925106   -2.584389   -0.082794
  S          4.144119   -0.987959   -3.085655
  S          1.979381    1.292841   -5.186609
  S          0.184613   -1.715680   -4.897035
  S          0.368880    4.754707   -3.125446
  S          3.403631    3.565188   -1.773975
  S         -2.299644    1.770427   -4.855913
  S         -3.514282    3.277131   -1.909082
   H          6.289424    3.522102    1.897061
   H          5.555105    2.469773    3.692509
   H          6.684984   -1.521546   -1.995143
   H          2.815740    6.114769   -2.863194
   H          2.938807    4.497295   -4.364901
   H          1.878327   -0.852454   -7.003652
   H         -0.051852    0.218664   -6.899319
   H         -2.871302    4.525533   -4.318126
   H         -4.668715    3.250587   -4.494181
   H         -5.603227   -3.467813   -2.881254
   H         -6.676889   -1.963017   -1.668022
   H         -3.284192   -3.549636    5.368812
   H         -4.397826   -4.193184    3.573031
   H         -6.194171    1.419188    3.166562
   H         -6.607417    3.010821    1.693937
   H          0.771329    1.476414    6.875704
   H          1.568834   -0.576513    7.042421
   H          2.160378   -5.635523    4.053630
   H          0.979925    6.381524    3.108331
   H         -1.206725    6.450109    2.817158
   H          3.974081   -5.120972    2.903647
   H          5.702614   -3.352907   -2.736910
   H          0.816753   -6.848819   -1.876865
   H          0.414473   -6.251436   -3.961827
81
HgAg20_C3_IIIa_S
 Ag          -0.113899    0.000181    0.000437
 Ag          -2.379843   -0.574542    1.591268
 Ag           0.396248   -0.951762    2.614014
 Ag          -0.637884    1.779018    2.121497
 Ag          -2.376476    1.670960   -0.290768
 Ag          -2.382641   -1.081649   -1.294311
 Ag          -0.648191   -2.724298    0.479510
 Ag           2.050186    1.135459    1.373502
 Ag           0.401603    2.738351   -0.483713
 Ag          -0.643024    0.949024   -2.599196
 Ag           0.392332   -1.789165   -2.130630
 Ag           2.043724   -1.763933    0.298858
 Ag           2.047166    0.616417   -1.674991
 Ag          -1.831971   -3.307978    3.134247
 Ag           1.654473    4.071475    1.917076
 Ag          -4.872485    0.010740    0.002957
 Ag          -1.832585   -1.055778   -4.432399
 Hg          4.606054   -0.009201   -0.002758
 Ag           1.637713   -3.703522    2.567019
 Ag           1.640755   -0.377408   -4.488797
 Ag          -1.816521    4.373887    1.302605
 P           4.976860   -3.200879    1.671015
 P           4.981165    0.136094   -3.602912
 P           4.990535    3.035843    1.920595
 P           0.420532    6.283147   -0.724473
 P           0.396563   -3.768933   -5.080631
 P           0.406603   -2.517624    5.802942
 P          -0.463324    3.964765    4.701408
 P          -0.477948    2.087160   -5.783668
 P          -0.490071   -6.052058    1.081273
 P          -5.209624   -2.141813    2.715541
 P          -5.211645   -1.263956   -3.214985
 P          -5.199242    3.436990    0.510253
 S           4.563988   -2.530148   -0.271036
 S           3.832850   -2.579875    3.179452
 S           4.570805    1.484306   -2.051862
 S           3.832076   -1.476996   -3.820357
 S           4.573370    1.020277    2.314270
 S           3.845553    4.033078    0.630542
 S           0.686247    4.719912   -1.961856
 S           0.091333    6.008908    1.289925
 S           0.668620   -4.060223   -3.109178
 S           0.069581   -1.886133   -5.848387
 S           0.071316   -4.123032    4.557232
 S           0.685004   -0.665864    5.068717
 S           1.379364    3.255343    4.271810
 S          -2.076825    3.275365    3.628944
 S           1.366820    2.069919   -4.959103
 S          -2.088671    1.508311   -4.643981
 S           1.355517   -5.332499    0.682088
 S          -2.097961   -4.771730    1.019726
 S          -5.179056   -2.392790    0.722896
 S          -3.496464   -1.523225    3.692924
 S          -5.174216    0.588525   -2.439368
 S          -3.502429   -2.425435   -3.166433
 S          -5.170193    1.837313    1.724620
 S          -3.486765    3.968834   -0.517943
  H          -0.667763   -4.575528   -5.561078
  H           1.502042   -4.288664   -5.803857
  H          -0.761823   -7.084688    0.147943
  H          -5.640526   -1.191849   -4.565221
  H          -6.213347   -2.075683   -2.621884
  H          -5.638318   -3.347734    3.327270
  H          -6.208636   -1.221647    3.127032
  H          -6.200608    3.335209   -0.490237
  H          -5.623521    4.571185    1.249060
  H          -0.731360    3.673400    6.063225
  H          -0.490065    5.384421    4.690635
  H           6.354512    3.101430    1.535828
  H           5.011273    3.576788    3.232257
  H           1.529931    7.164483   -0.812506
  H          -0.639854    7.107105   -1.183663
  H           5.001151    1.002715   -4.726338
  H           6.344630   -0.233177   -3.471138
  H           6.341748   -2.906008    1.921842
  H          -0.508565    1.364319   -7.005489
  H          -0.745464    3.411220   -6.215651
  H           4.992400   -4.607096    1.481680
  H          -0.519861   -6.752557    2.316053
  H           1.511922   -2.888308    6.612933
  H          -0.656138   -2.525993    6.743534
81
HgAg20_C3_IIIc_S
  Ag          0.101600   -0.041872    0.015550
  Ag          0.039024    2.806922    0.066486
  Ag         -1.751207    1.063639    1.797906
  Ag          1.132122    1.204005    2.354805
  Ag          2.497160    1.395901   -0.314835
  Ag          0.527242    1.353030   -2.436876
  Ag         -2.124282    1.163614   -1.159860
  Ag         -0.220622   -1.337483    2.519785
  Ag          2.332015   -1.258743    1.233939
  Ag          1.931638   -1.231666   -1.758680
  Ag         -0.889711   -1.304073   -2.337961
  Ag         -2.319906   -1.416305    0.217257
  Ag          0.279878   -2.882327   -0.118521
  Ag         -3.047466    3.757759    0.008449
  Ag          2.226869   -1.037015    4.281041
  Ag          2.011862    3.917733   -1.926216
  Ag          1.327688   -0.771719   -4.653018
  Ag         -1.829971   -3.853206    1.915391
  Hg        -4.402470    0.543436    0.665492
  Ag          0.610648   -3.873734   -2.978685
  Ag          4.115236    1.350650    2.407132
  P         -5.370183   -2.784731    1.543856
  P         -0.669203   -6.141140   -0.642969
  P         -0.115495   -3.538841    5.073176
  P          5.370058   -1.989361    2.793127
  P         -1.650238   -2.603493   -5.494483
  P         -4.226971    3.106992    3.375603
  P          2.160695    2.328200    5.327603
  P          3.981044   -3.082971   -3.633285
  P         -5.363486    2.202082   -2.363949
  P         -0.480962    6.082085   -0.877171
  P          1.957705    2.710100   -5.202737
  P          4.986248    3.710349   -0.156143
  S         -3.827588   -3.498092    0.384024
  S         -5.205513   -1.057533    2.581282
  S          0.105395   -5.190117    1.018623
  S         -1.439821   -5.040723   -2.140059
  S         -1.738765   -2.674920    4.136236
  S          1.682778   -3.480431    4.168870
  S          4.569536   -2.257412    0.961972
  S          4.726286   -0.477212    4.028093
  S         -2.553161   -1.375663   -4.179179
  S          0.369030   -2.980566   -5.386355
  S         -5.024555    3.057717    1.468344
  S         -2.359517    2.482718    3.754458
  S          0.905819    0.749822    5.456774
  S          2.555727    3.089136    3.459966
  S          2.993580   -4.198943   -2.271131
  S          3.676443   -1.044594   -3.630292
  S         -5.753820    0.385702   -1.561257
  S         -3.456825    2.972402   -2.403862
  S         -0.101022    5.134019   -2.599897
  S         -1.046104    4.997795    0.798932
  S          3.331620    2.742738   -3.736647
  S          0.303942    1.490533   -4.996136
  S          3.283782    4.741140    0.098840
  S          4.987544    1.650749    0.079405
   H         -1.911639   -2.136829   -6.808662
   H         -2.268729   -3.881044   -5.506750
   H         -5.813247    2.140394   -3.706956
   H          2.591405    2.373204   -6.426510
   H          1.434849    4.000285   -5.479274
   H         -1.485037    7.061514   -1.088418
   H          0.616597    6.864127   -0.432282
   H          5.561985    3.926411   -1.435254
   H          5.980346    4.226228    0.714271
   H          1.616862    3.389933    6.094886
   H          3.389504    2.080006    5.994639
   H         -0.434997   -4.891863    5.355971
   H         -0.084085   -2.959346    6.367796
   H          5.280014   -3.175022    3.568110
   H          6.772976   -1.837571    2.645712
   H          0.366694   -7.003414   -1.086619
   H         -1.655979   -7.059602   -0.201183
   H         -5.737567   -3.777861    2.486510
   H          3.787602   -3.562725   -4.955690
   H          5.372622   -3.283751   -3.446011
   H         -6.494432   -2.757392    0.678279
   H         -6.211419    3.195693   -1.808569
   H         -5.175909    2.423062    4.179721
   H         -4.387008    4.449186    3.806249
81
CuAg20_T_I_S
  Cu          0.000000    0.000000    0.000000
  Ag          1.429248    2.363549   -0.040225
  Ag          0.040225   -1.429248    2.363549
  Ag         -0.040225    1.429248    2.363549
  Ag          2.363549    0.040225   -1.429248
  Ag          2.363549   -0.040225    1.429248
  Ag         -1.429248    2.363549    0.040225
  Ag         -1.429248   -2.363549   -0.040225
  Ag          0.040225    1.429248   -2.363549
  Ag         -0.040225   -1.429248   -2.363549
  Ag         -2.363549    0.040225    1.429248
  Ag         -2.363549   -0.040225   -1.429248
  Ag          1.429248   -2.363549    0.040225
  Ag          2.698808    2.698808    2.698808
  S          2.361579    4.546031    1.014899
  S          1.014899    2.361579    4.546031
  S          4.546031    1.014899    2.361579
  Ag          2.730797    2.730797   -2.730797
  S          4.678270    2.956204   -1.120142
  S          1.120142    4.678270   -2.956204
  S          2.956204    1.120142   -4.678270
  S          2.956204   -1.120142    4.678270
  Ag          2.730797   -2.730797    2.730797
  S         -2.956204    1.120142    4.678270
  Ag         -2.730797    2.730797    2.730797
  Ag         -2.698808   -2.698808    2.698808
  S         -1.014899   -2.361579    4.546031
  P          4.096405    4.582626   -0.098782
  P          0.098782    4.096405   -4.582626
  S         -1.014899    2.361579   -4.546031
  S          4.546031   -1.014899   -2.361579
  P          4.582626    0.098782   -4.096405
  P          4.096405   -4.582626    0.098782
  S          4.678270   -2.956204    1.120142
  Ag          2.698808   -2.698808   -2.698808
  P         -0.098782    4.096405    4.582626
  S         -1.120142    4.678270    2.956204
  S         -2.361579    4.546031   -1.014899
  P         -4.096405    4.582626    0.098782
  Ag         -2.698808    2.698808   -2.698808
  P         -4.582626    0.098782    4.096405
  S         -4.546031   -1.014899    2.361579
  P          4.582626   -0.098782    4.096405
  P          0.098782   -4.096405    4.582626
  S          2.361579   -4.546031   -1.014899
  P         -4.096405   -4.582626   -0.098782
  S         -2.361579   -4.546031    1.014899
  S         -4.678270   -2.956204   -1.120142
  Ag         -2.730797   -2.730797   -2.730797
  S         -4.678270    2.956204    1.120142
  S          1.120142   -4.678270    2.956204
  S         -1.120142   -4.678270   -2.956204
  P         -0.098782   -4.096405   -4.582626
  S          1.014899   -2.361579   -4.546031
  S         -2.956204   -1.120142   -4.678270
  P         -4.582626   -0.098782   -4.096405
  S         -4.546031    1.014899   -2.361579
   H         0.941005    3.956840   -5.717626
   H        -0.757365    5.154307   -4.986303
   H         3.956840    5.717626   -0.941005
   H         5.154307    4.986303    0.757365
   H         5.717626    0.941005   -3.956840
   H         4.986303   -0.757365   -5.154307
   H        -0.941005   -3.956840   -5.717626
   H         0.757365   -5.154307   -4.986303
   H        -4.986303    0.757365   -5.154307
   H         3.956840   -5.717626    0.941005
   H         5.154307   -4.986303   -0.757365
   H         0.941005   -3.956840    5.717626
   H        -0.757365   -5.154307    4.986303
   H         5.717626   -0.941005    3.956840
   H         4.986303    0.757365    5.154307
   H        -3.956840   -5.717626   -0.941005
   H        -5.154307   -4.986303    0.757365
   H        -4.986303   -0.757365    5.154307
   H        -5.717626    0.941005    3.956840
   H        -0.941005    3.956840    5.717626
   H         0.757365    5.154307    4.986303
   H        -3.956840    5.717626    0.941005
   H        -5.154307    4.986303   -0.757365
   H        -5.717626   -0.941005   -3.956840
81
CuAg20_T_II_S
  Ag        0.004230    0.006452    0.046718
  Cu       -0.567542   -0.091853    2.625531
  Ag        2.734719   -0.121534   -0.641922
  Ag        1.655862   -1.721626    1.535587
  Ag       -0.830554    2.350994    1.366998
  Ag        1.838626    1.332199    1.715797
  Ag       -1.123268   -2.351102    1.100222
  Ag        0.520201    0.167379   -2.730616
  Ag       -2.686306    0.189742    0.840843
  Ag       -1.683305    1.620804   -1.516706
  Ag        0.782011   -2.432412   -1.127658
  Ag       -1.800065   -1.259154   -1.713948
  Ag        1.231144    2.340096   -0.940640
  Ag        1.998682   -0.361609    4.150176
  S       -0.377232   -0.931611    4.774033
  S        3.491666   -2.216295    3.293864
  S        2.738338    2.043567    4.041809
  Ag       -2.968483    1.739093    3.320300
  S       -1.233636    2.489449    5.008330
  S       -4.255746   -0.394543    3.797691
  S       -4.075958    3.504232    1.858584
  S        5.287151    1.074737    1.797785
  Ag        4.071996    2.478234    0.063715
  S        3.212901   -4.687826   -0.100290
  Ag        0.910787   -4.572633    0.963294
  Ag        2.868361   -1.704163   -3.232282
  S        4.796380   -1.298845   -1.652507
  P       -1.051909    0.694252    5.870545
  P       -5.703563   -0.256384    2.415363
  S       -5.213846   -0.260062    0.414562
  S       -0.852885    4.923319    1.621812
  P       -2.832286    5.041855    2.190700
  P        2.611031    5.502875   -0.979635
  S        3.092872    4.701945    0.796292
  Ag       -0.910853    4.485477   -0.858114
  P        2.648188   -3.975443    3.961712
  S        0.754366   -4.445978    3.494385
  S       -3.095494   -3.769796    1.973113
  P       -2.449111   -5.549584    1.153509
  Ag       -3.985458   -2.432514    0.029963
  P        2.715326   -5.156182   -1.986599
  S        1.570510   -3.866215   -3.119090
  P        4.726111    1.984209    3.496123
  P        5.701940    0.438200   -2.298490
  S        1.224213    4.587683   -2.201904
  P        0.741283   -0.725653   -6.056534
  S        2.105785    0.140812   -4.776547
  S       -0.910399   -1.608072   -5.337143
  Ag       -2.063331    0.368025   -4.228336
  S       -1.060728   -5.561603   -0.294555
  S        4.669431    2.156988   -2.381879
  S       -1.256044    2.706048   -4.809429
  P       -2.713849    3.809197   -3.985400
  S       -3.061688    3.747077   -1.950760
  S       -4.466349    0.060425   -3.463229
  P       -4.630179   -1.937670   -3.546359
  S       -3.459308   -3.132876   -2.340175
   H      -6.500858    0.905829    2.590420
   H      -6.648282   -1.291666    2.640559
   H      -2.271968    0.247037    6.444500
   H      -0.213709    0.790052    7.013058
   H      -2.787640    5.403762    3.563464
   H      -3.380002    6.211422    1.601370
   H      -3.981159    3.537086   -4.565929
   H      -2.517422    5.168183   -4.345262
   H      -5.986195   -2.293459   -3.323160
   H       3.750331    5.682202   -1.808286
   H       2.189610    6.842609   -0.773512
   H       6.862617    0.553845   -1.488185
   H       6.264899    0.184610   -3.576603
   H       5.144735    3.340644    3.537286
   H       5.457188    1.422181    4.575274
   H       0.433421    0.298061   -6.991602
   H       1.438821   -1.657971   -6.868526
   H       3.900960   -5.434262   -2.715917
   H       2.030109   -6.397760   -2.063100
   H       3.562540   -4.982995    3.554523
   H       2.788170   -4.013840    5.373902
   H      -2.058137   -6.334175    2.270902
   H      -3.594562   -6.250763    0.693806
   H      -4.413091   -2.435073   -4.858783
81
CuAg20_T_IIIa_S
  Ag         0.000213    0.000911   -0.015775
  Ag        -1.024067   -1.404623   -2.235561
  Ag         1.577932    2.264432   -0.626501
  Ag        -0.764725    1.591566   -2.215570
  Ag         1.157740   -2.494790   -0.657337
  Ag         1.701909   -0.132032   -2.261218
  Ag        -2.756722    0.245716   -0.584474
  Ag         1.023928    1.337241    2.236333
  Ag        -1.503995   -2.328159    0.478121
  Ag         0.703927   -1.554442    2.218352
  Ag        -1.250677    2.467973    0.511267
  Ag        -1.640435    0.166698    2.261946
  Ag         2.775529   -0.150223    0.440063
  Cu        -0.062586    0.040051   -4.606805
  S        -1.798758   -1.452963   -4.685724
  S        -0.493770    2.290434   -4.673521
  S         2.098589   -0.720092   -4.731914
  Ag        -0.972698   -4.343135   -1.706913
  S         0.357503   -4.137753   -3.860675
  S        -3.495611   -4.099334   -1.765424
  S         0.062826   -5.664491    0.202325
  S         3.361344    2.465075   -3.844394
  Ag         4.232117    1.365995   -1.726752
  S        -1.847559    5.077413   -1.716601
  Ag        -3.323493    3.015182   -1.617175
  Ag         0.960432    4.304575    1.533079
  S         2.058649    4.800707   -0.689321
  P        -0.973674   -3.304861   -5.108169
  P        -3.968129   -4.717185    0.084862
  S        -3.274863   -3.706305    1.743999
  S         3.114166   -4.176302   -0.771319
  P         1.955042   -5.849213   -0.438655
  P         6.070589   -1.086633   -0.009736
  S         5.277468   -0.941693   -1.847858
  Ag         3.285444   -2.984548    1.450920
  P        -2.522100    2.497255   -5.041631
  S        -3.875660    1.760755   -3.757382
  S        -5.193307   -0.610226   -0.634730
  P        -6.054115    1.229270   -0.275747
  Ag        -4.186060   -1.359998    1.559369
  P        -2.091714    5.798796    0.140488
  S        -1.521290    4.692411    1.785190
  P         3.289179    0.927256   -5.129416
  P         4.089678    4.624405   -0.377636
  S         4.867370   -1.027743    1.664622
  P         1.097465    3.307835    5.069595
  S         2.301710    3.257426    3.394807
  S        -0.676491    2.371161    5.079597
  Ag         0.060088   -0.036116    4.729755
  S        -4.932504    2.776610    0.337028
  S         4.883289    2.877895    0.210477
  S         2.519430   -0.604464    5.021214
  P         2.441568   -2.608928    5.010306
  S         1.754416   -3.622307    3.350047
  S        -1.653208   -1.884067    5.066026
  P        -3.351246   -0.816717    5.096521
  S        -3.927324    0.285495    3.450247
   H       -3.581494   -6.065486    0.307269
   H       -5.381430   -4.800164    0.188108
   H       -2.099102   -4.141190   -5.334596
   H       -0.398328   -3.232257   -6.403709
   H        2.037252   -6.582991   -1.651972
   H        2.657723   -6.695975    0.458087
   H        1.659742   -3.118024    6.081199
   H        3.728982   -3.117130    5.325134
   H       -4.426184   -1.679116    5.437082
   H        7.050238   -0.085679    0.225280
   H        6.846835   -2.273170    0.057369
   H        4.674151    5.094907   -1.583455
   H        4.478862    5.632075    0.543414
   H        4.572894    0.374409   -5.382309
   H        2.926341    1.421339   -6.409554
   H        1.939748    2.861686    6.122509
   H        0.895768    4.669042    5.417799
   H       -1.448587    7.061345    0.224953
   H       -3.444309    6.144471    0.401040
   H       -2.691542    3.889835   -5.264371
   H       -2.779924    1.961760   -6.330520
   H       -6.763445    1.526603   -1.469846
   H       -7.114074    1.042187    0.649745
   H       -3.376165    0.114058    6.168838
81
CuAg20_T_IIIb_S
Ag        -0.000454    0.000026   -0.015222
Ag        -0.046719   -1.679276    2.239625
Ag         1.479274   -0.884749   -2.247544
Ag        -0.043510   -2.758952   -0.624726
Ag         1.497617    0.785180    2.231238
Ag         2.432355   -1.336336    0.458589
Ag        -2.369157   -1.436497    0.489084
Ag         0.005882    1.738492   -2.236066
Ag        -1.408468    0.889965    2.250509
Ag        -0.055034    2.772005    0.477351
Ag        -1.529678   -0.848801   -2.228108
Ag        -2.374352    1.413986   -0.606201
Ag         2.405113    1.345742   -0.637902
Ag         1.659286   -4.096471    1.502539
S        -0.007540   -3.987989    3.391138
S         0.997861   -5.120189   -0.712159
S         3.930899   -3.015232    1.715018
Ag         0.031836   -0.002797    4.729999
S         1.992521   -1.589229    5.045123
S        -2.318645   -0.905129    5.076132
S         0.429555    2.485749    5.060330
S         4.351732   -3.162796   -1.794882
Ag         4.405973   -0.628379   -1.713235
S        -1.479641   -3.926530   -3.820904
Ag        -2.763901   -3.509482   -1.669290
Cu        -0.029762    0.003479   -4.604392
S         1.581422   -1.624093   -4.705922
P         1.045665   -3.357584    5.049473
P        -3.376765    0.799000    5.082093
S        -3.415890    2.015772    3.416315
S         3.489554    1.964822    3.370750
P         2.434356    2.549124    5.044646
P         5.686749    2.394571   -0.415187
S         5.651429    0.486034    0.203192
Ag         2.731500    3.475421    1.500040
P        -0.772920   -6.123562   -0.379321
S        -2.401015   -5.135022    0.251861
S        -4.560835   -1.890364    1.767909
P        -5.624805   -2.523339    0.117744
Ag        -4.362092    0.616414    1.544815
P        -2.313879   -2.609043   -5.081903
S        -2.246184   -0.578280   -4.680477
P         4.998420   -3.608218    0.052328
P         3.370920   -0.665632   -5.117036
S         3.929192    3.428013   -0.725636
P        -1.157064    3.285604   -5.084578
S         0.572180    2.213689   -4.696818
S        -2.701646    3.227068   -3.806865
Ag        -1.675261    4.140762   -1.670248
S        -4.932325   -2.195305   -1.737413
S         4.107488    0.706401   -3.853410
S         0.547474    5.358919   -1.767971
P         0.630068    6.131935    0.082580
S         0.662458    4.902376    1.738735
S        -3.244865    4.649641    0.264104
P        -4.921180    3.729898   -0.344439
S        -4.940374    1.693216   -0.668306
 H        -2.987955    1.663488    6.139664
 H        -4.719867    0.500569    5.431291
 H         0.114847   -3.460544    6.117151
 H         1.979479   -4.374007    5.380814
 H         2.999459    1.785797    6.100559
 H         2.851676    3.863223    5.382135
 H        -0.442991    7.028574    0.330297
 H         1.753665    6.995588    0.163072
 H        -5.963960    4.036360    0.568602
 H         6.404765    2.546478   -1.631163
 H         6.483108    3.148929    0.485759
 H         4.284757   -1.726736   -5.354615
 H         3.259303   -0.082456   -6.406269
 H         6.312154   -3.121693    0.285093
 H         5.189858   -5.012030    0.139256
 H        -0.698409    4.609640   -5.317076
 H        -1.617895    2.906005   -6.372302
 H        -1.766336   -2.809411   -6.376011
 H        -3.691907   -2.872180   -5.303906
 H        -1.013354   -6.826377   -1.589877
 H        -0.509092   -7.186762    0.523431
 H        -5.860823   -3.902830    0.358748
 H        -6.934332   -1.984235    0.214553
 H        -5.423353    4.283836   -1.552001
81
CuAg20_C3_I_S
 Cu           0.000000    0.000000   -0.036740
 Ag           1.640725   -0.189538    2.183251
 Ag           2.700521   -0.334787   -0.561896
 Ag           1.617625    2.164889    0.470727
 Ag          -0.656218    1.515678    2.183251
 Ag          -0.984507   -1.326140    2.183251
 Ag           1.066036   -2.483349    0.470727
 Ag           1.038165    1.376822   -2.180651
 Ag          -1.060326    2.506114   -0.561896
 Ag          -2.683662    0.318460    0.470727
 Ag          -1.640195   -2.171326   -0.561896
 Ag           0.673281   -1.587488   -2.180651
 Ag          -1.711445    0.210666   -2.180651
 Ag           3.742195   -2.510120    1.754789
 Ag           1.053131    4.371092   -1.697406
 Ag           0.000000    0.000000    4.694081
 Ag          -4.044925   -1.985776    1.754789
 Ag           0.000000    0.000000   -4.673333
 Ag           3.258911   -3.097585   -1.697406
 Ag          -4.312043   -1.273507   -1.697406
 Ag           0.302730    4.495896    1.754789
 P          2.313977   -2.738686   -5.014880
 P         -3.528760   -0.634620   -5.014880
 P          1.214783    3.373306   -5.014880
 P         -1.985140    5.930903   -0.608381
 P         -4.143743   -4.684633   -0.608381
 P          6.128883   -1.246270   -0.608381
 P          3.710060    4.865707    0.505904
 P         -6.068855    0.780153    0.505904
 P          2.358796   -5.645859    0.505904
 P          3.170445   -1.301012    5.087561
 P         -2.711932   -2.095180    5.087561
 P         -0.458514    3.396192    5.087561
 S          0.312328   -2.500004   -4.591466
 S          3.699994   -1.870223   -3.848760
 S         -2.321231    0.979517   -4.591466
 S         -3.469658   -2.269177   -3.848760
 S          2.008903    1.520486   -4.591466
 S         -0.230336    4.139400   -3.848760
 S         -2.925579    4.164865   -0.443606
 S          0.000000    6.148554   -0.124621
 S         -2.144090   -4.616058   -0.443606
 S         -5.324804   -3.074277   -0.124621
 S          5.324804   -3.074277   -0.124621
 S          5.069668    0.451193   -0.443606
 S          3.536092    4.161550   -1.371431
 S          2.779761    3.871705    2.046161
 S         -5.372054    0.981571   -1.371431
 S         -4.742875    0.471491    2.046161
 S          1.835962   -5.143121   -1.371431
 S          1.963114   -4.343196    2.046161
 S          1.339749   -2.110448    5.156660
 S          3.922603   -0.560870    3.312731
 S         -2.497576   -0.105033    5.156660
 S         -2.447029   -3.116639    3.312731
 S          1.157827    2.215481    5.156660
 S         -1.475574    3.677509    3.312731
  H         -4.625292   -5.786614    0.146528
  H         -4.539343   -5.047615   -1.923518
  H          1.706871   -6.862255    0.837070
  H         -3.998615   -2.440992    5.577447
  H         -1.860613   -2.757000    6.011828
  H          4.113268   -2.242407    5.577447
  H          3.317939   -0.232838    6.011828
  H         -1.457326    2.989839    6.011828
  H         -0.114653    4.683398    5.577447
  H          5.089451    4.909321    0.837070
  H          3.353280    6.238675    0.589093
  H          0.749259    3.354858   -6.355941
  H          2.335432    4.240073   -5.110412
  H         -2.101691    6.454994   -1.923518
  H         -2.698709    6.898927    0.146528
  H         -4.839726   -0.097493   -5.110412
  H         -3.280022   -1.028551   -6.355941
  H          2.530763   -2.326307   -6.355941
  H         -7.079491   -0.215312    0.589093
  H         -6.796322    1.952934    0.837070
  H          2.504295   -4.142579   -5.110412
  H          3.726211   -6.023363    0.589093
  H          6.641035   -1.407379   -1.923518
  H          7.324001   -1.112313    0.146528
81
CuAg20_C3_IIb_S
  Ag           0.010101   -0.023497    0.009210
  Cu           0.530734    0.743463    2.486384
  Ag           2.547126   -0.748786    1.008354
  Ag           1.900235    2.036739    0.328879
  Ag          -0.960914    2.461454    0.902542
  Ag          -2.059007   -0.021483    1.921799
  Ag           0.066593   -2.037692    1.957784
  Ag           2.178404    0.094809   -1.771019
  Ag          -0.020237    2.019465   -1.935609
  Ag          -2.507916    0.701185   -0.978949
  Ag          -1.882193   -2.091301   -0.299872
  Ag           0.983332   -2.557968   -0.706403
  Ag          -0.678537   -0.760544   -2.621997
  Ag           2.025137   -1.501989    4.046247
  Ag           2.805795    2.934437   -2.579191
  Ag          -1.759232    2.294120    3.718529
  Ag          -4.800915   -0.620074    0.359637
  Ag           1.748818   -2.281476   -3.631974
  Ag           2.693638   -3.731045    1.496376
  Ag          -3.549997   -1.647814   -2.799239
  Ag           0.855932    4.759550   -0.256080
  P          3.184347   -4.999020   -1.722814
  P         -1.412745   -2.773093   -5.320583
  P          3.898318    0.415392   -4.730776
  P          0.156191    5.028203   -3.778590
  P         -4.756736   -4.117411   -0.477214
  P          5.395492   -1.758810    2.867174
  P          4.448709    4.282130    0.187472
  P         -5.409145    1.291080   -2.695190
  P          0.422310   -4.779327    3.939428
  P          0.615389    1.280424    5.803751
  P         -4.906025    0.834443    3.645842
  P         -1.433889    5.497244    2.424172
  S          1.324382   -4.455922   -2.424204
  S          4.205632   -3.761510   -0.514624
  S         -0.039437   -1.255671   -5.083392
  S         -2.272190   -3.617649   -3.713973
  S          3.927852   -1.054038   -3.287244
  S          2.405284    1.759662   -4.767562
  S         -1.239516    3.641223   -3.382527
  S          1.773373    5.314096   -2.543831
  S         -3.047231   -4.113381    0.575254
  S         -5.527405   -2.393027   -1.284447
  S          3.979793   -3.027646    3.652112
  S          4.891164   -0.210658    1.693934
  S          4.806454    2.751037   -1.070599
  S          2.772842    4.239199    1.375875
  S         -4.056860    0.522401   -3.968465
  S         -4.866373    1.700884   -0.751689
  S          0.760893   -5.253657    2.011494
  S         -0.143263   -2.863977    4.416088
  S         -1.272515    0.660569    5.605056
  S          1.979734    0.991694    4.266285
  S         -4.187826    2.584054    2.989624
  S         -4.293431   -0.940695    2.785833
  S         -0.355426    4.423919    3.725299
  S         -1.541096    4.927971    0.443305
   H         -5.780651   -4.690413    0.322353
   H         -4.695035   -5.035501   -1.559384
   H         -0.599000   -5.633874    4.430232
   H         -6.323931    0.859288    3.581308
   H         -4.681658    0.650771    5.036166
   H          1.200874    0.703006    6.961781
   H          0.702473    2.668080    6.094687
   H         -2.787664    5.631308    2.832048
   H         -0.986727    6.844156    2.450521
   H          5.556806    4.400233    1.066375
   H          4.483138    5.533500   -0.484852
   H          3.967246   -0.214760   -6.001011
   H          5.172036    1.037236   -4.647023
   H          0.709901    4.847723   -5.074227
   H         -0.480750    6.289710   -3.916219
   H         -2.374673   -2.254807   -6.227381
   H         -0.806218   -3.795863   -6.096259
   H          3.999928   -5.310202   -2.842311
   H         -6.599390    0.515749   -2.656681
   H         -5.884605    2.514865   -3.234279
   H          2.994836   -6.279417   -1.138915
   H          1.518062   -5.138829    4.769796
   H          6.330753   -2.608403    2.217982
   H          6.162788   -1.285088    3.964279
81
CuAg20_C3_IIIb_S
  Ag          0.000000    0.000000   -0.014332
  Ag         -1.064141    1.280668   -2.301151
  Ag         -1.795337    2.110931    0.498399
  Ag          0.937083    2.597479   -0.533580
  Ag          1.641161    0.281239   -2.301151
  Ag         -0.577020   -1.561907   -2.301151
  Ag         -2.718025   -0.487202   -0.533580
  Ag          0.599280    1.678707    2.163145
  Ag          2.725789    0.499342    0.498399
  Ag          1.780941   -2.110278   -0.533580
  Ag         -0.930452   -2.610273    0.498399
  Ag         -1.753443   -0.320362    2.163145
  Ag          1.154163   -1.358345    2.163145
  Ag         -4.129875    1.783160   -1.825572
  Ag          3.115133    3.274288    1.655110
  Cu          0.000000    0.000000   -4.689672
  Ag          0.520675   -4.468157   -1.825572
  Ag          0.000000    0.000000    4.618332
  Ag         -4.393183    1.060640    1.655110
  Ag          1.278050   -4.334928    1.655110
  Ag          3.609200    2.684997   -1.825572
  P        -3.574811    0.450487    4.985918
  P         1.397272   -3.321121    4.985918
  P         2.177539    2.870634    4.985918
  P         6.097451    1.574068    0.523209
  P        -1.685543   -6.067581    0.523209
  P        -4.411908    4.493513    0.523209
  P         2.130515    5.782884   -0.567297
  P         3.942867   -4.736522   -0.567297
  P        -6.073382   -1.046362   -0.567297
  P        -2.775812    1.815918   -5.164849
  P        -0.184725   -3.311882   -5.164849
  P         2.960536    1.495965   -5.164849
  S        -2.275297   -1.094763    4.578599
  S        -3.606601    2.082272    3.814389
  S         2.085741   -1.423083    4.578599
  S         0.000000   -4.164544    3.814389
  S         0.189556    2.517846    4.578599
  S         3.606601    2.082272    3.814389
  S         5.127177   -0.181875    0.491699
  S         5.155134    3.338453    0.049471
  S        -2.721097   -4.349328    0.491699
  S         0.313618   -6.133704    0.049471
  S        -5.468752    2.795251    0.049471
  S        -2.406080    4.531203    0.491699
  S         1.616221    5.265590    1.308227
  S         1.770605    4.472134   -2.109143
  S         3.752024   -4.032484    1.308227
  S         2.987679   -3.769456   -2.109143
  S        -5.368246   -1.233106    1.308227
  S        -4.758285   -0.702678   -2.109143
  S        -2.272179   -0.132616   -5.097259
  S        -2.647000    2.965136   -3.462104
  S         1.250938   -1.901457   -5.097259
  S        -1.244383   -3.774937   -3.462104
  S         1.021241    2.034073   -5.097259
  S         3.891383    0.809801   -3.462104
   H        -2.330092   -7.018160   -0.312130
   H        -1.781655   -6.698803    1.792261
   H        -6.772370   -2.235814   -0.900723
   H         0.379545   -4.509103   -5.678288
   H        -1.171100   -3.007446   -6.140299
   H        -4.094770    1.925856   -5.678288
   H        -2.018974    2.517925   -6.140299
   H         3.190074    0.489520   -6.140299
   H         3.715225    2.583247   -5.678288
   H         1.449913    6.982952   -0.900723
   H         3.488372    6.194566   -0.646999
   H         2.426035    2.473851    6.326267
   H         2.285585    4.283436    5.078785
   H         6.692162    1.806443    1.792261
   H         7.242951    1.491161   -0.312130
   H         2.566772   -4.121092    5.078785
   H         0.929400   -3.337933    6.326267
   H        -3.355435    0.864082    6.326267
   H         3.620465   -6.118302   -0.646999
   H         5.322457   -4.747138   -0.900723
   H        -4.852357   -0.162344    5.078785
   H        -7.108837   -0.076264   -0.646999
   H        -4.910506    4.892360    1.792261
   H        -4.912859    5.526999   -0.312130
81
CuAg20_C3_IIId_S
  Ag         -0.012357    0.034138    0.035387
  Ag          0.121593   -2.215181    1.728295
  Ag         -1.363693    0.263739    2.505071
  Ag         -2.398373   -1.432519    0.333926
  Ag         -0.042937   -2.523657   -1.152757
  Ag          2.378929   -1.475362    0.060491
  Ag          1.577979    0.274426    2.351555
  Ag         -2.456832    1.418958    0.035373
  Ag         -1.641685   -0.222577   -2.252977
  Ag          1.321238   -0.191240   -2.424535
  Ag          2.376541    1.507471   -0.243586
  Ag          0.124375    2.517087    1.340611
  Ag         -0.065879    2.217011   -1.726688
  Cu          0.809824   -1.270919    4.597626
  Ag         -4.582817   -0.068707   -1.502616
  Ag          1.714188   -4.374789    0.408207
  Ag          4.280254   -0.401098   -2.234680
  Ag         -1.689020    4.344164   -0.257198
  Ag          0.110247    2.138789    4.341638
  Ag          2.608729    2.622305   -3.059281
  Ag         -3.042108   -3.240652   -1.927793
  P        -0.903183    5.259437    3.160721
  P         0.511303    5.399750   -2.922995
  P        -5.071601    3.357568   -1.077215
  P        -3.846081   -1.254829   -4.819758
  P         5.591073    2.734044   -1.053629
  P        -2.256155   -0.370325    5.836306
  P        -5.568214   -2.639814    0.654096
  P         2.741831    0.133144   -5.503217
  P         3.311656    1.002430    5.192384
  P         1.415454   -4.590549    3.881510
  P         4.873243   -3.674951   -0.848208
  P        -0.614197   -5.887655   -1.657205
  S         0.091963    5.100463    1.361663
  S        -1.833395    3.661867    3.950395
  S        -1.220401    4.300189   -2.738088
  S         2.172820    4.833827   -1.946225
  S        -3.900677    3.490123    0.611874
  S        -4.500543    2.188637   -2.608560
  S        -1.937945   -0.647611   -4.693590
  S        -4.845380   -2.017355   -3.193695
  S         4.581959    2.287665    0.622522
  S         5.098273    1.899946   -2.865243
  S        -0.274989    0.178255    6.000947
  S        -3.229634   -0.233624    4.088849
  S        -5.605302   -0.628916    0.725241
  S        -3.765415   -3.618352    0.518756
  S         1.541351    1.707778   -5.144873
  S         2.845577   -1.392140   -4.128368
  S         2.573001    2.680534    4.365470
  S         3.030844   -0.805303    4.232034
  S         2.938189   -4.233853    2.635456
  S        -0.167090   -3.261388    4.035156
  S         3.210970   -4.447648   -1.655023
  S         4.918751   -1.712753   -0.205396
  S        -0.449675   -5.705981    0.331629
  S        -0.939662   -4.230954   -2.845787
   H         6.969203    2.465814   -0.841754
   H         5.607766    4.135185   -1.286592
   H         4.715475    1.152321    5.336501
   H         5.950071   -3.840464   -1.758105
   H         5.321264   -4.424811    0.271716
   H         1.921913   -4.770389    5.195172
   H         0.792926   -5.842502    3.631473
   H         0.523272   -6.516008   -2.229924
   H        -1.642298   -6.820901   -1.952345
   H        -6.201933   -3.135758    1.823117
   H        -6.418774   -3.144283   -0.366370
   H        -5.284506    4.671702   -1.570277
   H        -6.364540    3.015049   -0.600518
   H        -4.684432   -0.219474   -5.312818
   H        -3.953457   -2.221636   -5.854174
   H         0.728441    5.508604   -4.322002
   H         0.218036    6.743324   -2.570731
   H        -1.844165    6.316255    3.047178
   H         4.068890    0.540101   -5.807500
   H         2.339241   -0.462429   -6.726934
   H         0.050997    5.817672    4.051945
   H         2.897511    0.846601    6.542686
   H        -2.942162    0.372998    6.833846
   H        -2.331431   -1.686881    6.364424
81
CuAg20_C3_IIa_S
  Ag        0.029877   -0.031742    0.011682
  Ag       -2.533241    0.507161    1.094097
  Ag       -1.740615   -2.220818    0.202014
  Cu       -0.471398   -0.927620    2.412897
  Ag       -0.185625    1.874199    2.087254
  Ag       -1.155934    2.452081   -0.587063
  Ag       -2.099423   -0.088216   -1.817171
  Ag        1.079578   -2.519009    0.820656
  Ag        2.118611   -0.024070    1.905011
  Ag        1.786519    2.149662   -0.138822
  Ag        0.584785    0.971564   -2.572639
  Ag        0.105188   -1.889406   -2.077497
  Ag        2.610566   -0.446480   -0.985726
  Ag       -4.708893   -0.950447   -0.696315
  Ag        2.137287   -2.506278    3.609853
  Ag       -2.729391    3.417650    1.782668
  Ag        0.993622    4.274595   -2.044160
  Ag        2.704931   -3.387628   -1.674116
  Ag       -2.614990   -3.094736   -2.589990
  Ag        3.476393    1.844720   -2.757486
  Ag        0.596261    0.393024    4.656087
  P        0.133710   -4.934007   -3.683196
  P        5.121033   -1.182058   -3.241755
  P        3.569371   -4.839663    1.495231
  P        4.154578    0.163186    4.809644
  P        1.296579    2.985021   -5.385201
  P       -4.505056   -4.436419    0.158464
  P       -0.968802   -2.926121    5.053305
  P        4.306939    4.395982   -0.517007
  P       -4.352706   -0.595517   -4.309454
  P       -5.742592    1.750621    1.441996
  P       -1.896179    5.823795   -0.553109
  P       -1.269881    3.506782    4.934070
  S        1.384347   -3.302859   -3.819915
  S       -1.152086   -5.092832   -2.147727
  S        4.709914   -1.891002   -1.349225
  S        3.732163   -0.157546   -4.266816
  S        1.961445   -4.881764    0.206544
  S        4.195911   -3.096953    2.271738
  S        4.037080    1.108632    3.042856
  S        2.568187   -0.901265    5.573746
  S       -0.183581    1.756005   -4.817303
  S        2.520916    3.906582   -4.014905
  S       -4.962237   -3.326665   -1.508822
  S       -3.168684   -3.792721    1.510336
  S        0.188864   -4.072481    3.887302
  S       -1.542571   -1.033516    4.436834
  S        4.988400    2.535172   -0.865004
  S        2.363578    4.658098    0.101720
  S       -2.687697   -1.670132   -4.661316
  S       -4.418254    0.659308   -2.682116
  S       -4.801054    3.125734    0.331176
  S       -4.953954   -0.145783    1.658264
  S       -1.272449    5.447162    1.312940
  S       -1.497584    4.496926   -2.085831
  S       -2.928176    2.655462    4.201405
  S        0.598817    2.892505    4.308687
   H        0.750326    4.012431   -6.198904
   H        2.181460    2.344593   -6.293278
   H       -4.605773    0.214580   -5.446987
   H       -1.399740    7.089173   -0.962185
   H       -3.300336    6.026997   -0.615815
   H       -7.069837    1.596456    0.962763
   H       -5.963254    2.198017    2.771761
   H       -1.261756    4.914063    4.743166
   H       -1.287940    3.406266    6.349995
   H       -2.182089   -3.614623    5.315147
   H       -0.435947   -2.776064    6.362359
   H        4.663885   -5.467596    0.844798
   H        3.252003   -5.787207    2.504364
   H        5.251466   -0.738729    4.840006
   H        4.531259    1.099828    5.808116
   H        6.326543   -0.445731   -3.097223
   H        5.547471   -2.280937   -4.032938
   H        0.933802   -6.105995   -3.721828
   H        4.535674    5.257360   -1.623842
   H        5.124155    4.990300    0.479640
   H       -0.527745   -4.994166   -4.938241
   H       -5.513291   -1.414912   -4.279217
   H       -4.162845   -5.722862   -0.337260
   H       -5.731375   -4.705155    0.821745
81
CuAg20_C3_IIIa_S
 Ag         0.000212    0.000100   -0.060147
 Ag         1.503421    0.735335    2.203624
 Ag         2.500225    1.212240   -0.604650
 Ag         0.190209    2.757128    0.422375
 Ag        -1.398493    0.937332    2.195869
 Ag        -0.122577   -1.676919    2.197442
 Ag         2.291352   -1.544540    0.424974
 Ag         0.124874    1.749998   -2.254849
 Ag        -2.297138    1.558366   -0.616927
 Ag        -2.484870   -1.213011    0.412722
 Ag        -0.198329   -2.769167   -0.614307
 Ag         1.460746   -0.975554   -2.253109
 Ag        -1.567666   -0.769812   -2.260808
 Ag         4.533357   -0.103795    1.719221
 Ag        -1.498856    4.238587   -1.799729
 Ag        -0.012617   -0.003246    4.675460
 Ag        -2.362459   -3.879084    1.698431
 Cu        0.012523    0.002884   -4.611433
 Ag         4.426567   -0.815276   -1.787496
 Ag        -2.913290   -3.419986   -1.808235
 Ag        -2.184618    3.979785    1.704737
 P         3.337360   -0.803255   -5.136951
 P        -2.346044   -2.471401   -5.152737
 P        -0.949626    3.284474   -5.145391
 P        -4.905011    3.936148   -0.639583
 P        -0.953422   -6.216944   -0.635338
 P         5.864367    2.282430   -0.610663
 P         0.427759    6.161405    0.375373
 P        -5.552119   -2.708063    0.354375
 P         5.120883   -3.452479    0.382126
 P         3.389588    0.549107    5.080730
 P        -1.236523   -3.227326    5.065514
 P        -2.194297    2.666240    5.067327
 S         1.528320   -1.714137   -4.715953
 S         4.105190    0.555139   -3.873785
 S        -2.232171   -0.450717   -4.724728
 S        -1.558308   -3.819720   -3.890949
 S         0.741939    2.174108   -4.715524
 S        -2.515387    3.271169   -3.888992
 S        -4.757145    1.943739   -0.451544
 S        -3.328459    5.178076   -0.201511
 S         0.697232   -5.092130   -0.443166
 S        -2.819345   -5.471994   -0.207109
 S         6.149630    0.294169   -0.179980
 S         4.063718    3.149447   -0.429592
 S         0.672060    5.461752   -1.495576
 S         0.232928    4.840293    1.939731
 S        -5.059419   -2.150369   -1.515349
 S        -4.317074   -2.215297    1.923613
 S         4.399720   -3.307898   -1.490953
 S         4.068495   -2.628225    1.945296
 S         2.242845   -1.091595    5.138274
 S         3.643969    1.597805    3.318651
 S        -2.084379   -1.414152    5.126436
 S        -0.449349   -3.965700    3.303474
 S        -0.200160    2.494743    5.133745
 S        -3.221527    2.360341    3.300690
  H        -0.795968   -7.396424    0.139313
  H        -1.063485   -6.752469   -1.946454
  H         5.274975   -4.828906    0.691757
  H        -2.165265   -4.190159    5.540152
  H        -0.178662   -3.354829    6.004409
  H         4.685433    0.226809    5.562215
  H         2.966568    1.530211    6.016319
  H        -2.836134    1.809486    6.000525
  H        -2.566244    3.949643    5.546356
  H         1.541096    6.983758    0.689057
  H        -0.644460    7.090616    0.453717
  H        -1.404575    2.900696   -6.434075
  H        -0.462545    4.596652   -5.385704
  H        -5.307995    4.302579   -1.951589
  H        -6.008351    4.387678    0.131647
  H        -3.724759   -2.705680   -5.399756
  H        -1.779847   -2.675227   -6.438365
  H         3.236947   -0.213329   -6.424135
  H        -5.822892   -4.100742    0.433813
  H        -6.821550   -2.152722    0.661427
  H         4.230514   -1.880815   -5.377666
  H         6.461456   -2.988952    0.467043
  H         6.390929    2.454451   -1.918770
  H         6.802469    3.008852    0.169287
81
CuAg20_C3_IIIc_S
   Ag        -0.004280   -0.037155    0.052506
   Ag         1.250168    2.375373    0.805574
   Ag         1.706356   -0.199138    2.308251
   Ag         2.749589    0.139633   -0.468284
   Ag         0.747753    1.747716   -1.998649
   Ag        -1.475232    2.351868   -0.219872
   Ag        -0.914806    1.141201    2.434771
   Ag         1.570995   -2.346985    0.315921
   Ag         0.917810   -1.236728   -2.329846
   Ag        -1.730161    0.094163   -2.162709
   Ag        -2.771909   -0.246355    0.586554
   Ag        -0.782120   -1.684832    2.205375
   Ag        -1.305125   -2.381270   -0.776346
   Ag         1.131867    2.631048    3.935843
   Ag         3.621427   -2.527488   -1.887635
   Ag         0.368887    4.561850   -1.030894
   Ag        -4.177697    1.724849   -1.735070
   Ag        -0.373610   -4.519311    1.169443
   Cu         0.201800   -0.636080    4.828416
   Ag        -4.160289   -1.824276   -1.593219
   Ag         3.465912    0.747500   -3.287048
   P        -0.546765   -3.912306    4.731175
   P        -3.419500   -5.105961   -0.702436
   P         2.775469   -5.516553   -0.310099
   P         2.613557   -2.106614   -5.316594
   P        -6.297487    0.034149    0.631274
   P         3.505659    0.220903    5.232357
   P         6.099847   -0.255221   -0.961231
   P        -3.918834   -0.331502   -4.738979
   P        -2.006266    1.780524    5.556060
   P         1.755081    5.584335    1.979801
   P        -3.006338    5.132099   -1.568278
   P         2.458404    4.170639   -3.768623
   S        -1.832680   -3.878598    3.128770
   S         1.097511   -2.740278    4.706966
   S        -1.403405   -4.946661   -1.095095
   S        -4.398089   -3.592069    0.183830
   S         2.136914   -4.613507    1.427831
   S         2.347287   -4.690612   -2.089713
   S         0.722451   -1.718655   -4.770358
   S         4.215673   -1.484087   -4.189786
   S        -4.792864    0.379951    1.913325
   S        -5.995448    0.008210   -1.400475
   S         1.642461    0.946965    5.746326
   S         4.001544   -0.034151    3.310356
   S         5.339003   -1.930222   -0.146569
   S         4.884140    1.380940   -1.230761
   S        -3.412998   -2.123214   -3.974250
   S        -3.024454    1.368675   -4.008430
   S        -2.020760   -0.204676    5.164717
   S        -1.411564    3.078900    4.084395
   S        -0.106365    5.612039    1.243623
   S         2.698366    3.792052    2.392651
   S        -1.458857    4.774603   -2.788860
   S        -3.669736    3.679850   -0.258246
   S         2.777177    4.649800   -1.849491
   S         1.773942    2.292482   -4.286153
    H        -7.334303    0.972173    0.878897
    H        -6.951032   -1.193304    0.921263
    H        -3.320155    2.160708    5.934448
    H        -4.124379    5.536166   -2.343987
    H        -2.790484    6.273964   -0.751793
    H         1.797404    6.358426    3.168904
    H         2.672421    6.278121    1.146787
    H         1.551868    5.064069   -4.398592
    H         3.650419    4.397303   -4.505365
    H         7.179879    0.182551   -0.151043
    H         6.757404   -0.520198   -2.192823
    H         2.302552   -6.855104   -0.308421
    H         4.171676   -5.702967   -0.130705
    H         2.819474   -3.499602   -5.503719
    H         2.824675   -1.611456   -6.630572
    H        -4.006478   -5.462790   -1.945139
    H        -3.624768   -6.284163    0.062564
    H        -0.132870   -5.250649    4.962819
    H        -5.325440   -0.130073   -4.722546
    H        -3.650764   -0.353727   -6.132505
    H        -1.353143   -3.653154    5.870740
    H        -1.271009    2.067375    6.737787
    H         3.641275   -0.980707    5.978029
    H         4.453068    1.063914    5.871447
81
Ag21_T_S
 Ag         0.000000    0.000000    0.000000
 Ag         1.453001    2.417313   -0.058001
 Ag         0.058001   -1.453001    2.417313
 Ag        -0.058001    1.453001    2.417313
 Ag         2.417313    0.058001   -1.453001
 Ag         2.417313   -0.058001    1.453001
 Ag        -1.453001    2.417313    0.058001
 Ag        -1.453001   -2.417313   -0.058001
 Ag         0.058001    1.453001   -2.417313
 Ag        -0.058001   -1.453001   -2.417313
 Ag        -2.417313    0.058001    1.453001
 Ag        -2.417313   -0.058001   -1.453001
 Ag         1.453001   -2.417313    0.058001
 Ag         2.703343    2.703343    2.703343
 S         2.399178    4.563022    1.023327
 S         1.023327    2.399178    4.563022
 S         4.563022    1.023327    2.399178
 Ag         2.749646    2.749646   -2.749646
 S         4.699786    2.978080   -1.138628
 S         1.138628    4.699786   -2.978080
 S         2.978080    1.138628   -4.699786
 S         2.978080   -1.138628    4.699786
 Ag         2.749646   -2.749646    2.749646
 S        -2.978080    1.138628    4.699786
 Ag        -2.749646    2.749646    2.749646
 Ag        -2.703343   -2.703343    2.703343
 S        -1.023327   -2.399178    4.563022
 P         4.129948    4.596104   -0.098012
 P         0.098012    4.129948   -4.596104
 S        -1.023327    2.399178   -4.563022
 S         4.563022   -1.023327   -2.399178
 P         4.596104    0.098012   -4.129948
 P         4.129948   -4.596104    0.098012
 S         4.699786   -2.978080    1.138628
 Ag         2.703343   -2.703343   -2.703343
 P        -0.098012    4.129948    4.596104
 S        -1.138628    4.699786    2.978080
 S        -2.399178    4.563022   -1.023327
 P        -4.129948    4.596104    0.098012
 Ag        -2.703343    2.703343   -2.703343
 P        -4.596104    0.098012    4.129948
 S        -4.563022   -1.023327    2.399178
 P         4.596104   -0.098012    4.129948
 P         0.098012   -4.129948    4.596104
 S         2.399178   -4.563022   -1.023327
 P        -4.129948   -4.596104   -0.098012
 S        -2.399178   -4.563022    1.023327
 S        -4.699786   -2.978080   -1.138628
 Ag        -2.749646   -2.749646   -2.749646
 S        -4.699786    2.978080    1.138628
 S         1.138628   -4.699786    2.978080
 S        -1.138628   -4.699786   -2.978080
 P        -0.098012   -4.129948   -4.596104
 S         1.023327   -2.399178   -4.563022
 S        -2.978080   -1.138628   -4.699786
 P        -4.596104   -0.098012   -4.129948
 S        -4.563022    1.023327   -2.399178
  H        0.927313    3.992818   -5.740860
  H       -0.757912    5.193566   -4.984865
  H        3.992818    5.740860   -0.927313
  H        5.193566    4.984865    0.757912
  H        5.740860    0.927313   -3.992818
  H        4.984865   -0.757912   -5.193566
  H       -0.927313   -3.992818   -5.740860
  H        0.757912   -5.193566   -4.984865
  H       -4.984865    0.757912   -5.193566
  H        3.992818   -5.740860    0.927313
  H        5.193566   -4.984865   -0.757912
  H        0.927313   -3.992818    5.740860
  H       -0.757912   -5.193566    4.984865
  H        5.740860   -0.927313    3.992818
  H        4.984865    0.757912    5.193566
  H       -3.992818   -5.740860   -0.927313
  H       -5.193566   -4.984865    0.757912
  H       -4.984865   -0.757912    5.193566
  H       -5.740860    0.927313    3.992818
  H       -0.927313    3.992818    5.740860
  H        0.757912    5.193566    4.984865
  H       -3.992818    5.740860    0.927313
  H       -5.193566    4.984865   -0.757912
  H       -5.740860   -0.927313   -3.992818
81
Ag21_C3_S
  Ag        0.000000    0.000000    0.043098
  Ag       -1.666430   -0.191892   -2.229818
  Ag       -2.753557   -0.341585    0.579868
  Ag       -1.654589    2.215848   -0.471032
  Ag        0.667031    1.539117   -2.229818
  Ag        0.999399   -1.347225   -2.229818
  Ag       -1.091686   -2.540840   -0.471032
  Ag       -1.074009    1.424697    2.217367
  Ag        1.080957    2.555443    0.579868
  Ag        2.746275    0.324992   -0.471032
  Ag        1.672600   -2.213858    0.579868
  Ag       -0.696819   -1.642467    2.217367
  Ag        1.770828    0.217770    2.217367
  Ag       -3.761061   -2.523677   -1.767147
  Ag       -1.050554    4.400447    1.705676
  Ag        0.000000    0.000000   -4.712886
  Ag        4.066099   -1.995336   -1.767147
  Ag        0.000000    0.000000    4.679870
  Ag       -3.285622   -3.110030    1.705676
  Ag        4.336176   -1.290417    1.705676
  Ag       -0.305038    4.519013   -1.767147
  P      -2.349264   -2.727547    5.039663
  P       3.536757   -0.670749    5.039663
  P      -1.187493    3.398296    5.039663
  P       1.988588    5.967948    0.595146
  P       4.174101   -4.706142    0.595146
  P      -6.162689   -1.261807    0.595146
  P      -3.702480    4.937847   -0.495493
  P       6.127541    0.737518   -0.495493
  P      -2.425061   -5.675365   -0.495493
  P      -3.171405   -1.333942   -5.113946
  P       2.740930   -2.079546   -5.113946
  P       0.430474    3.413488   -5.113946
  S      -0.342634   -2.499341    4.632560
  S      -3.723902   -1.869516    3.852373
  S       2.335809    0.952941    4.632560
  S       3.480999   -2.290236    3.852373
  S      -1.993175    1.546400    4.632560
  S       0.242903    4.159752    3.852373
  S       2.941206    4.209646    0.425725
  S       0.000000    6.168016    0.118611
  S       2.175058   -4.651982    0.425725
  S       5.341658   -3.084008    0.118611
  S      -5.341658   -3.084008    0.118611
  S      -5.116263    0.442336    0.425725
  S      -3.539002    4.230860    1.381472
  S      -2.795361    3.926733   -2.039024
  S       5.433533    0.949435    1.381472
  S       4.798331    0.457487   -2.039024
  S      -1.894531   -5.180295    1.381472
  S      -2.002970   -4.384220   -2.039024
  S      -1.330214   -2.119645   -5.175901
  S      -3.940090   -0.592704   -3.345778
  S       2.500773   -0.092176   -5.175901
  S       2.483342   -3.115866   -3.345778
  S      -1.170559    2.211821   -5.175901
  S       1.456748    3.708570   -3.345778
   H       4.665957   -5.801062   -0.163302
   H       4.571280   -5.070561    1.909394
   H      -1.797557   -6.905137   -0.824411
   H       4.033358   -2.406235   -5.601704
   H       1.900866   -2.748821   -6.043063
   H      -4.100540   -2.289873   -5.601704
   H      -3.330982   -0.271788   -6.043063
   H       1.430116    3.020609   -6.043063
   H       0.067182    4.696108   -5.601704
   H      -5.081246    5.009299   -0.824411
   H      -3.318246    6.303335   -0.579789
   H      -0.703006    3.381824    6.373989
   H      -2.305465    4.266847    5.148806
   H       2.105595    6.494125    1.909394
   H       2.690889    6.941368   -0.163302
   H       4.847930   -0.136832    5.148806
   H       3.280248   -1.082091    6.373989
   H      -2.577242   -2.299733    6.373989
   H       7.117971   -0.277982   -0.579789
   H       6.878803    1.895839   -0.824411
   H      -2.542465   -4.130015    5.148806
   H      -3.799725   -6.025353   -0.579789
   H      -6.676875   -1.423564    1.909394
   H      -7.356845   -1.140306   -0.163302
81
AuAg20_T_I_S
  Au          0.000000    0.000000    0.000000
  Ag          1.452241    2.423237   -0.042298
  Ag          0.042298   -1.452241    2.423237
  Ag         -0.042298    1.452241    2.423237
  Ag          2.423237    0.042298   -1.452241
  Ag          2.423237   -0.042298    1.452241
  Ag         -1.452241    2.423237    0.042298
  Ag         -1.452241   -2.423237   -0.042298
  Ag          0.042298    1.452241   -2.423237
  Ag         -0.042298   -1.452241   -2.423237
  Ag         -2.423237    0.042298    1.452241
  Ag         -2.423237   -0.042298   -1.452241
  Ag          1.452241   -2.423237    0.042298
  Ag          2.711883    2.711883    2.711883
  S          2.436158    4.557437    1.008032
  S          1.008032    2.436158    4.557437
  S          4.557437    1.008032    2.436158
  Ag          2.744338    2.744338   -2.744338
  S          4.710689    2.932524   -1.148930
  S          1.148930    4.710689   -2.932524
  S          2.932524    1.148930   -4.710689
  S          2.932524   -1.148930    4.710689
  Ag          2.744338   -2.744338    2.744338
  S         -2.932524    1.148930    4.710689
  Ag         -2.744338    2.744338    2.744338
  Ag         -2.711883   -2.711883    2.711883
  S         -1.008032   -2.436158    4.557437
  P          4.170034    4.560738   -0.108971
  P          0.108971    4.170034   -4.560738
  S         -1.008032    2.436158   -4.557437
  S          4.557437   -1.008032   -2.436158
  P          4.560738    0.108971   -4.170034
  P          4.170034   -4.560738    0.108971
  S          4.710689   -2.932524    1.148930
  Ag          2.711883   -2.711883   -2.711883
  P         -0.108971    4.170034    4.560738
  S         -1.148930    4.710689    2.932524
  S         -2.436158    4.557437   -1.008032
  P         -4.170034    4.560738    0.108971
  Ag         -2.711883    2.711883   -2.711883
  P         -4.560738    0.108971    4.170034
  S         -4.557437   -1.008032    2.436158
  P          4.560738   -0.108971    4.170034
  P          0.108971   -4.170034    4.560738
  S          2.436158   -4.557437   -1.008032
  P         -4.170034   -4.560738   -0.108971
  S         -2.436158   -4.557437    1.008032
  S         -4.710689   -2.932524   -1.148930
  Ag         -2.744338   -2.744338   -2.744338
  S         -4.710689    2.932524    1.148930
  S          1.148930   -4.710689    2.932524
  S         -1.148930   -4.710689   -2.932524
  P         -0.108971   -4.170034   -4.560738
  S          1.008032   -2.436158   -4.557437
  S         -2.932524   -1.148930   -4.710689
  P         -4.560738   -0.108971   -4.170034
  S         -4.557437    1.008032   -2.436158
   H         0.937916    4.055485   -5.708244
   H        -0.749875    5.238203   -4.930051
   H         4.055485    5.708244   -0.937916
   H         5.238203    4.930051    0.749875
   H         5.708244    0.937916   -4.055485
   H         4.930051   -0.749875   -5.238203
   H        -0.937916   -4.055485   -5.708244
   H         0.749875   -5.238203   -4.930051
   H        -4.930051    0.749875   -5.238203
   H         4.055485   -5.708244    0.937916
   H         5.238203   -4.930051   -0.749875
   H         0.937916   -4.055485    5.708244
   H        -0.749875   -5.238203    4.930051
   H         5.708244   -0.937916    4.055485
   H         4.930051    0.749875    5.238203
   H        -4.055485   -5.708244   -0.937916
   H        -5.238203   -4.930051    0.749875
   H        -4.930051   -0.749875    5.238203
   H        -5.708244    0.937916    4.055485
   H        -0.937916    4.055485    5.708244
   H         0.749875    5.238203    4.930051
   H        -4.055485    5.708244    0.937916
   H        -5.238203    4.930051   -0.749875
   H        -5.708244   -0.937916   -4.055485
81
AuAg20_T_II_S
   Ag     -0.067636   -0.001944    0.003736
   Au      2.687843    0.287081   -0.372749
   Ag     -1.723019    1.817121   -1.386301
   Ag      0.673617    0.744535   -2.628218
   Ag      1.483221    1.115327    2.098946
   Ag      0.783744    2.687664   -0.248393
   Ag      1.272106   -1.919101   -1.610013
   Ag     -2.804016   -0.364862    0.492027
   Ag      1.688492   -1.720563    1.419499
   Ag     -0.850833   -0.847676    2.575934
   Ag     -1.463768   -1.147514   -2.163698
   Ag     -1.012216   -2.643078    0.296870
   Ag     -1.409003    1.976520    1.503657
   Ag      3.042402    2.658408   -2.272473
   S      4.736813    0.850481   -1.700520
   S      1.639919    2.406842   -4.350914
   S      2.589143    4.501916   -0.617232
   Ag      4.187565   -0.244587    2.199828
   S      5.193090    2.023840    1.618658
   S      5.091894   -2.340594    1.068986
   S      3.246079   -0.524278    4.553168
   S     -0.459434    5.224379   -2.251831
   Ag     -1.576088    4.523754   -0.080630
   S     -1.449936   -0.236980   -5.511347
   Ag      0.405169   -1.623346   -4.467873
   Ag     -4.191438    0.215145   -2.159875
   S     -3.478701    2.408276   -3.180542
   P      5.951881    1.550942   -0.167143
   P      4.330767   -3.763722    2.253886
   S      2.284930   -4.005263    2.425298
   S      1.770620    2.652710    4.134945
   P      3.084721    1.394693    5.110287
   P     -1.980358    4.795872    3.405144
   S     -0.525745    5.273918    2.109550
   Ag     -0.498692    1.577144    4.376705
   P      2.555413    0.965711   -5.508605
   S      2.814264   -0.895556   -4.805523
   S      2.823145   -3.956102   -1.942281
   P      1.785281   -4.730464   -3.548607
   Ag      1.424101   -4.446691    0.092956
   P     -3.026061   -1.443910   -5.221886
   S     -3.624451   -1.954067   -3.313399
   P      1.326944    5.828078   -1.567401
   P     -4.406791    3.877543   -2.068148
   S     -2.565167    2.832098    3.646529
   P     -5.961025   -1.747651    0.388384
   S     -5.286885    0.183602    0.112851
   S     -4.675440   -3.286767    0.366593
   Ag     -3.208098   -2.694377    2.353680
   S     -0.059276   -4.074280   -3.987495
   S     -4.068839    4.031111   -0.096857
   S     -4.016608   -0.911690    3.971851
   P     -2.698518   -1.145354    5.466494
   S     -0.686200   -0.817108    5.149927
   S     -1.590009   -4.449405    3.217597
   P     -1.616301   -5.750133    1.690341
   S     -0.982924   -5.175557   -0.186551
    H      4.778783   -3.643286    3.596316
    H      4.876825   -5.019328    1.879128
    H      6.974592    0.569350   -0.077195
    H      6.662158    2.661189   -0.694910
    H      4.331618    2.072644    5.056063
    H      2.784735    1.450787    6.496733
    H     -2.760329   -2.446953    6.031249
    H     -3.102271   -0.335768    6.560399
    H     -0.876282   -6.903057    2.061891
    H     -3.187146    5.493030    3.131920
    H     -1.636106    5.304814    4.684810
    H     -4.105487    5.083121   -2.755820
    H     -5.805274    3.764106   -2.283799
    H      1.209111    6.914803   -0.660761
    H      2.048290    6.420398   -2.636832
    H     -6.706092   -1.691911    1.596198
    H     -6.980518   -1.988253   -0.569553
    H     -4.149626   -0.895635   -5.894137
    H     -2.871355   -2.689827   -5.885785
    H      1.826384    0.977846   -6.727364
    H      3.814541    1.475866   -5.920138
    H      2.676034   -4.584827   -4.645102
    H      1.741275   -6.141162   -3.397512
    H     -2.910889   -6.294175    1.477633
81
AuAg20_T_IIIa_S
 Ag           -0.105277    0.001310    0.000365
 Ag            2.088590   -1.742317    0.338669
 Ag            0.503249    2.706774   -0.531090
 Ag            2.092316    0.556222   -1.681962
 Ag            0.496781   -0.897339    2.608027
 Ag            2.106406    1.156963    1.320417
 Ag            0.475502   -1.814413   -2.081824
 Ag           -2.365530    1.662831   -0.277728
 Ag           -0.627155   -2.698561    0.628201
 Ag           -2.369045   -0.566596    1.580753
 Ag           -0.621744    0.812812   -2.650062
 Ag           -2.381504   -1.061670   -1.279109
 Ag           -0.599186    1.897152    2.028749
 Au            4.567975   -0.022318   -0.016669
 S            4.530459   -2.493513   -0.181187
 S            4.542076    1.356178   -2.073813
 S            4.555893    1.067960    2.207133
 Ag            1.495666   -3.733457    2.488058
 S            3.684493   -2.691392    3.253019
 S            1.543349   -5.419646    0.590060
 S           -0.414358   -3.862897    4.159725
 S            3.713313    4.147290    0.670843
 Ag            1.535353    4.016979    1.975581
 S            1.560056    2.183288   -4.988831
 Ag            1.487256   -0.303966   -4.480064
 Ag           -1.645807    3.676334   -2.452632
 S            0.581940    4.793384   -2.048955
 P            4.903985   -3.177576    1.738022
 P           -0.327013   -6.138990    0.687805
 S           -1.948876   -4.899975    0.386107
 S            0.581620   -0.627977    5.173825
 P            0.248502   -2.620987    5.589090
 P           -0.258389    3.663591    4.977609
 S            1.603424    3.211405    4.382429
 Ag           -1.638102    0.304363    4.409491
 P            4.901113    0.032780   -3.626671
 S            3.665710   -1.509693   -3.963071
 S            0.535327   -4.172498   -3.128841
 P            0.206476   -3.533133   -5.062014
 Ag           -1.681583   -3.955479   -1.939689
 P           -0.307935    2.476944   -5.659460
 S           -1.932040    2.137197   -4.433190
 P            4.936852    3.070490    1.838195
 P            0.272861    6.150509   -0.526627
 S           -1.894049    2.792705    4.070501
 P           -5.183491    3.106092   -1.644609
 S           -3.505950    3.923803   -0.765459
 S           -5.199497    1.184014   -2.218496
 Ag           -4.864055    0.022366    0.016256
 S           -0.437550   -1.667642   -5.423439
 S           -0.373994    5.537289    1.270759
 S           -5.183266    1.378689    2.141525
 P           -5.179832   -0.080278    3.518308
 S           -3.512296   -1.265189    3.786048
 S           -5.208739   -2.492038    0.130474
 P           -5.212166   -2.956119   -1.821113
 S           -3.543370   -2.611105   -2.984120
  H           -0.590114   -6.766470    1.934368
  H           -0.442482   -7.228817   -0.214383
  H            5.030090   -4.583430    1.577004
  H            6.229204   -2.799509    2.076867
  H            1.467710   -3.071360    6.161679
  H           -0.634518   -2.691468    6.698262
  H           -6.240175   -1.003659    3.318298
  H           -5.518518    0.480491    4.777606
  H           -5.563057   -4.324151   -1.963520
  H           -0.515367    5.058333    4.903584
  H           -0.359974    3.424272    6.373087
  H            1.497118    6.864762   -0.436208
  H           -0.609970    7.151304   -1.010230
  H            5.077163    3.632012    3.135571
  H            6.258384    3.167777    1.330204
  H           -6.235594    3.399568   -0.736902
  H           -5.527242    3.917307   -2.757604
  H           -0.410049    3.803570   -6.154091
  H           -0.579898    1.711931   -6.824631
  H            5.035519    0.874273   -4.763348
  H            6.221349   -0.463348   -3.469173
  H            1.421900   -3.816901   -5.739731
  H           -0.686856   -4.449460   -5.676188
  H           -6.268017   -2.312452   -2.519582
81
AuAg20_T_IIIb_S
  Ag         0.105581    0.000457   -0.000007
  Ag         2.374994    0.097275    1.669481
  Ag        -2.090403   -1.509810    0.931105
  Ag        -0.486115    0.086532    2.759137
  Ag         2.374083   -1.488764   -0.763490
  Ag         0.626447   -2.402869    1.380092
  Ag         0.613286    2.400487    1.391150
  Ag        -2.099215   -0.056088   -1.761778
  Ag         2.366299    1.411095   -0.920089
  Ag         0.611441    0.008314   -2.774519
  Ag        -2.098929    1.548797    0.843620
  Ag        -0.500317    2.343584   -1.453395
  Ag        -0.487688   -2.433727   -1.301717
  Ag         1.669019   -1.573590    4.121163
  S         3.532895    0.120704    3.975493
  S        -0.550947   -0.922102    5.134272
  S         1.938898   -3.849912    3.063818
  Ag         4.864264    0.011957   -0.010092
  S         5.204166   -1.910672    1.615975
  S         5.193406    2.383260    0.840251
  S         5.193241   -0.435989   -2.489484
  S        -1.554063   -4.366657    3.251611
  Ag        -1.493169   -4.430443    0.713889
  S        -3.684370    1.583661    3.914397
  Ag        -1.507992    2.824467    3.481012
  Au         -4.568751   -0.012089    0.007950
  S        -4.536204   -1.710951    1.809879
  P         5.202906   -0.924100    3.362639
  P         5.183724    3.402532   -0.887513
  S         3.510852    3.403179   -2.094905
  S         3.528297   -3.496796   -1.901892
  P         5.194799   -2.441916   -2.507035
  P        -0.223440   -5.726932   -2.305662
  S         0.427363   -5.657838   -0.409105
  Ag         1.656504   -2.777354   -3.432807
  P        -0.227352    0.864263    6.113243
  S         0.413577    2.476582    5.105861
  S         1.911117    4.590890    1.802677
  P         0.278879    5.671301    2.454362
  Ag         1.644054    4.365316   -0.697210
  P        -4.917149    2.482551    2.613966
  S        -4.549191    2.397892    0.577117
  P         0.313627   -4.960594    3.681145
  P        -4.904052   -3.518014    0.866301
  S        -0.559610   -3.987504   -3.361812
  P        -4.924338    0.994759   -3.455247
  S        -4.546027   -0.724724   -2.363742
  S        -3.701930    2.578264   -3.325416
  Ag        -1.519900    1.595487   -4.184725
  S        -1.584483    4.989735    2.156425
  S        -3.675823   -4.192519   -0.567363
  S        -1.585866   -0.634984   -5.397305
  P         0.277240   -0.708806   -6.138101
  S         1.910960   -0.723833   -4.878265
  S         0.392275    3.187266   -4.697724
  P        -0.257380    4.861738   -3.803636
  S        -0.579889    4.904552   -1.766878
   H         6.239673    3.001223   -1.748282
   H         5.525562    4.754296   -0.621318
   H         6.259065    0.022206    3.440196
   H         5.550214   -1.830479    4.398411
   H         6.254452   -2.980144   -1.729587
   H         5.538118   -2.886177   -3.810776
   H         0.534411    0.361300   -7.035695
   H         0.381558   -1.836085   -6.994394
   H         0.629672    5.922300   -4.125061
   H        -1.437874   -6.453517   -2.425378
   H         0.668865   -6.529560   -3.063648
   H        -5.037181   -4.438960    1.939771
   H        -6.225985   -3.470857    0.352336
   H         0.578170   -6.270162    3.199498
   H         0.421620   -5.141416    5.084910
   H        -5.059540    0.525576   -4.789335
   H        -6.247103    1.410708   -3.153256
   H        -6.236947    2.007979    2.830370
   H        -5.056462    3.872041    2.874933
   H        -1.443987    1.115572    6.801527
   H         0.665816    0.614911    7.187971
   H         0.542314    5.913063    3.828802
   H         0.378257    6.977103    1.906728
   H        -1.477019    5.325525   -4.364421
81
AuAg20_C3_I_S
 Au         0.000000    0.000000   -0.034595
 Ag          1.008102    1.361991    2.231708
 Ag          1.656044    2.235696   -0.560863
 Ag         -1.096769    2.539928    0.493075
 Ag         -1.683570    0.192046    2.231708
 Ag          0.675468   -1.554037    2.231708
 Ag          2.748027   -0.320134    0.493075
 Ag         -0.694058    1.633857   -2.220732
 Ag         -2.764192    0.316329   -0.560863
 Ag         -1.651257   -2.219794    0.493075
 Ag          1.108147   -2.552025   -0.560863
 Ag          1.761991   -0.215857   -2.220732
 Ag         -1.067933   -1.418001   -2.220732
 Ag          4.077352    2.002507    1.772178
 Ag         -3.302620    3.084866   -1.711772
 Ag          0.000000    0.000000    4.709355
 Ag         -0.304454   -4.532343    1.772178
 Ag          0.000000    0.000000   -4.684896
 Ag          4.322882    1.317720   -1.711772
 Ag         -1.020262   -4.402586   -1.711772
 Ag         -3.772897    2.529837    1.772178
 P         3.525009    0.735129   -5.034145
 P        -1.125864   -3.420312   -5.034145
 P        -2.399145    2.685183   -5.034145
 P        -6.178067    1.272553   -0.596111
 P         1.986970   -5.986639   -0.596111
 P         4.191097    4.714086   -0.596111
 P        -2.447654    5.675100    0.438554
 P        -3.690953   -4.957281    0.438554
 P         6.138608   -0.717819    0.438554
 P         2.775708    2.005813    5.132770
 P         0.349232   -3.406740    5.132770
 P        -3.124939    1.400927    5.132770
 S         2.354966   -0.912177   -4.631562
 S         3.442423    2.344081   -3.834777
 S        -1.967452   -1.583372   -4.631562
 S         0.308822   -4.153266   -3.834777
 S        -0.387514    2.495549   -4.631562
 S        -3.751245    1.809185   -3.834777
 S        -5.132779   -0.433583   -0.442390
 S        -5.350891    3.089338   -0.112709
 S         2.941883   -4.228325   -0.442390
 S        -0.000000   -6.178676   -0.112709
 S         5.350891    3.089338   -0.112709
 S         2.190895    4.661908   -0.442390
 S        -1.910921    5.158707   -1.430055
 S        -2.015930    4.408201    1.999882
 S        -3.512111   -4.234259   -1.430055
 S        -2.809649   -3.949948    1.999882
 S         5.423032   -0.924448   -1.430055
 S         4.825580   -0.458254    1.999882
 S         2.504857    0.021636    5.157396
 S         2.506359    3.081321    3.390147
 S        -1.233691   -2.180088    5.157396
 S         1.415322   -3.711231    3.390147
 S        -1.271166    2.158451    5.157396
 S        -3.921682    0.629911    3.390147
  H         2.691346   -6.955056    0.166827
  H         2.098283   -6.522817   -1.906836
  H         6.904094   -1.870712    0.753577
  H        -0.045381   -4.685349    5.606398
  H         1.331359   -3.031763    6.087577
  H         4.080322    2.303374    5.606398
  H         1.959905    2.668872    6.087577
  H        -3.291263    0.362891    6.087577
  H        -4.034941    2.381976    5.606398
  H        -1.831963    6.914476    0.753577
  H        -3.825572    6.013560    0.517509
  H        -2.622024    2.244617   -6.365183
  H        -2.618733    4.083079   -5.151957
  H        -6.698067    1.444242   -1.906836
  H        -7.368928    1.146754    0.166827
  H        -2.226684   -4.309428   -5.151957
  H        -0.632884   -3.393049   -6.365183
  H         3.254908    1.148431   -6.365183
  H        -3.295109   -6.319823    0.517509
  H        -5.072131   -5.043765    0.753577
  H         4.845416    0.226350   -5.151957
  H         7.120682    0.306263    0.517509
  H         4.599784    5.078575   -1.906836
  H         4.677582    5.808302    0.166827
81
AuAg20_C3_IIb_S
 Ag       -0.110846    0.009059    0.018394
 Au        2.677634    0.190944    0.254175
 Ag        0.822690    1.183024    2.424312
 Ag        1.108153   -1.740658    1.878043
 Ag        1.501435   -2.061993   -1.069688
 Ag        1.427137    0.592017   -2.293605
 Ag        0.959617    2.619880   -0.156477
 Ag       -1.472028   -0.638995    2.393115
 Ag       -1.182094   -2.597185    0.226962
 Ag       -1.038951   -1.139929   -2.372145
 Ag       -1.328922    1.752765   -1.834673
 Ag       -1.567351    2.179053    1.069243
 Ag       -2.865955   -0.268189   -0.360227
 Ag        3.442226    3.053004    1.402622
 Ag       -1.140512   -3.551963    3.100502
 Ag        4.042853   -0.922090   -2.182746
 Ag       -0.496929    0.463064   -4.806853
 Ag       -4.091191    0.898045    2.176954
 Ag        0.233821    4.159436    2.462829
 Ag       -3.654856    0.370166   -3.209813
 Ag        1.459512   -4.524222    0.894637
 P       -3.142217    4.189463    3.368650
 P       -6.153986    0.641908   -0.791196
 P       -3.915494   -1.919306    4.446647
 P       -1.782708   -6.056126    0.590603
 P       -2.519588    3.434976   -4.706388
 P        2.587783    2.957027    4.908063
 P        2.072631   -3.805326    4.417182
 P       -2.690324   -2.442756   -5.040704
 P        1.792240    5.931799   -0.109331
 P        6.033833    0.989275   -0.177076
 P        3.066747    0.290654   -5.287582
 P        3.962139   -4.367792   -1.712963
 S       -3.808959    3.339591    1.612725
 S       -1.450875    3.535189    4.231063
 S       -5.248823   -0.639881    0.545424
 S       -5.049495    1.953926   -1.836339
 S       -3.102614   -0.030904    4.301833
 S       -3.639558   -3.252232    2.970228
 S       -2.066354   -4.672498   -0.836196
 S       -0.375348   -5.810856    2.066067
 S       -1.384181    3.891741   -3.115652
 S       -2.731383    1.498744   -5.360219
 S        2.648598    4.360604    3.408647
 S        2.140675    1.036577    4.536825
 S        0.401674   -2.817359    4.947283
 S        2.974366   -3.375902    2.620307
 S       -3.983530   -2.102252   -3.536586
 S       -0.683745   -2.102487   -4.745890
 S       -0.107405    5.717176    0.514029
 S        2.838283    4.287181   -0.767258
 S        5.344165    1.274718   -2.026704
 S        4.744955    0.905003    1.453870
 S        3.161214   -1.543045   -4.492006
 S        1.687556    1.663714   -4.591786
 S        4.938592   -2.879729   -0.803246
 S        1.903163   -4.525406   -1.569330
  H       -2.072409    4.195656   -5.818785
  H       -3.846625    3.916743   -4.549092
  H        1.806138    6.862022   -1.181034
  H        2.870317    0.183900   -6.689475
  H        4.311492    0.971064   -5.218580
  H        6.990620    1.987319    0.146032
  H        6.801136   -0.200311   -0.062327
  H        4.217422   -4.406735   -3.109626
  H        4.495531   -5.611840   -1.285240
  H        3.056344   -3.582308    5.415632
  H        1.899375   -5.213458    4.497677
  H       -5.309887   -1.778486    4.673190
  H       -3.467211   -2.412507    5.700384
  H       -2.992727   -6.341029    1.278014
  H       -1.510634   -7.303225   -0.031335
  H       -6.924172   -0.199017   -1.637209
  H       -7.164611    1.355870   -0.095326
  H       -4.193422    4.108944    4.319385
  H       -3.078432   -1.771644   -6.231607
  H       -2.809515   -3.802813   -5.428315
  H       -3.099370    5.583457    3.101947
  H        2.593652    6.597943    0.856647
  H        1.723540    3.509582    5.890767
  H        3.842004    3.011965    5.571326
81
AuAg20_C3_IIIb_S
  Ag            -0.132173   -0.000938   -0.000796
  Ag             2.144284   -0.246171   -1.658287
  Ag            -0.652475   -0.434043   -2.741016
  Ag             0.391208    2.155024   -1.726410
  Ag             2.136554    1.565401    0.626097
  Ag             2.138474   -1.318417    1.050475
  Ag             0.390461   -2.573028   -1.002443
  Ag            -2.305132    1.382241   -1.126010
  Ag            -0.662351    2.589099    0.991675
  Ag             0.378633    0.416476    2.730481
  Ag            -0.663140   -2.157108    1.742997
  Ag            -2.307493   -1.660213   -0.644405
  Ag            -2.314673    0.275264    1.747914
  Ag             1.675010   -2.650695   -3.671099
  Ag            -1.793740    4.357273   -1.205970
  Au            4.615594    0.004526    0.011816
  Ag             1.654185   -1.860504    4.137019
  Ag            -4.774214   -0.002456   -0.013082
  Ag            -1.789370   -3.218133   -3.173570
  Ag            -1.810116   -1.141436    4.363667
  Ag             1.655783    4.514970   -0.450758
  P           -5.126749   -2.810357   -2.265533
  P           -5.144385   -0.541768    3.544038
  P           -5.126758    3.354447   -1.315771
  P           -0.722039    6.032644    1.783955
  P           -0.713965   -4.563705    4.328700
  P           -0.688197   -1.476934   -6.115144
  P            0.421745    4.805075   -3.868589
  P            0.388196    0.943357    6.095485
  P            0.409892   -5.755054   -2.224869
  P            5.016406   -1.459534   -3.093336
  P            5.004196   -1.957834    2.832938
  P            4.999936    3.426278    0.301074
  S           -4.726190   -2.513173   -0.267276
  S           -3.935064   -1.997423   -3.664532
  S           -4.731400    1.036762    2.287329
  S           -3.960381   -2.164949    3.547553
  S           -4.720657    1.477229   -2.057691
  S           -3.941168    4.162283    0.090834
  S           -0.542369    4.309572    2.796373
  S           -0.225918    6.172539   -0.205221
  S           -0.531554   -4.579241    2.330884
  S           -0.233855   -2.903958    5.442187
  S           -0.204074   -3.267986   -5.231427
  S           -0.509682    0.263160   -5.132769
  S           -1.452579    4.096785   -3.683422
  S            1.963997    3.835883   -2.915655
  S           -1.482123    1.137739    5.378844
  S            1.940679    0.614544    4.788098
  S           -1.464959   -5.236512   -1.708516
  S            1.956607   -4.452927   -1.852234
  S            5.041870   -2.141715   -1.198521
  S            3.274864   -0.743230   -3.925586
  S            5.038964    0.024280    2.475052
  S            3.261763   -3.033916    2.619520
  S            5.039333    2.127014   -1.237874
  S            3.253438    3.781011    1.331516
   H            0.033259   -5.645705    4.864556
   H           -2.033251   -4.904733    4.730038
   H            0.737375   -6.962050   -1.553871
   H            5.488200   -2.177236    4.149352
   H            5.962964   -2.645432    2.042900
   H            5.509144   -2.487009   -3.939976
   H            5.972275   -0.427715   -3.287708
   H            5.953234    3.082365    1.295574
   H            5.488992    4.675629   -0.162630
   H            0.754603    4.823228   -5.248113
   H            0.499009    6.185121   -3.538694
   H           -6.461838    3.356845   -0.832641
   H           -5.233119    4.185875   -2.461739
   H           -2.043843    6.546278    1.867906
   H            0.016025    7.039188    2.460857
   H           -5.255345    0.037143    4.835846
   H           -6.478795   -0.960929    3.300241
   H           -6.460755   -2.393191   -2.514130
   H            0.460245   -0.039543    7.119262
   H            0.714750    2.124605    6.811214
   H           -5.232975   -4.218711   -2.412163
   H            0.490320   -6.154990   -3.586109
   H           -2.006309   -1.658896   -6.612374
   H            0.060405   -1.399778   -7.319202
81
AuAg20_C3_IIId_S
  Ag        -0.059356   -0.000035    0.000189
  Ag        -2.331813   -0.127477   -1.671183
  Ag         0.481934   -0.187069   -2.768644
  Ag        -0.564051   -2.489319   -1.204832
  Ag        -2.331675   -1.383659    0.946117
  Ag        -2.331808    1.510992    0.725289
  Ag        -0.564082    2.288119   -1.553507
  Ag         2.115236   -1.606224   -0.778405
  Ag         0.482155   -2.304024    1.546987
  Ag        -0.563466    0.201209    2.758583
  Ag         0.482365    2.491547    1.221891
  Ag         2.115581    1.476978   -1.001641
  Ag         2.115415    0.129100    1.780438
  Ag        -1.859625    1.775953   -4.169543
  Ag         1.620680   -4.514378   -0.201344
  Ag        -4.814506   -0.000250   -0.000265
  Ag        -1.859114    2.722071    3.623007
  Au        4.572604   -0.001518   -0.000257
  Ag         1.621397    2.432687   -3.807850
  Ag         1.622486    2.084591    4.009625
  Ag        -1.859915   -4.498852    0.546323
  P         4.969560    2.179632   -2.814789
  P         4.969902    1.347348    3.295006
  P         4.968512   -3.529273   -0.481087
  P         0.489836   -5.484301    3.082265
  P         0.484384    5.414649    3.205086
  P         0.490009    0.073390   -6.290719
  P        -0.572046   -5.559594   -2.703144
  P        -0.571259    0.439714    6.167328
  P        -0.573155    5.120600   -3.463227
  P        -5.210289    0.716761   -3.367755
  P        -5.210452    2.556367    2.306924
  P        -5.210763   -3.274518    1.063617
  S         4.568230    2.345377   -0.791950
  S         3.758308    1.112610   -4.007453
  S         4.567131   -0.487613    2.428113
  S         3.759915    2.914320    2.966011
  S         4.567279   -1.860311   -1.636126
  S         3.758178   -4.026796    1.040440
  S         0.322283   -3.577272    3.685221
  S         0.030977   -6.053333    1.162327
  S         0.324480    4.980176    1.252069
  S         0.031465    4.034986    4.658324
  S         0.031707    2.020650   -5.822934
  S         0.323966   -1.402531   -4.940717
  S         1.309078   -4.847889   -2.675254
  S        -2.114677   -4.386257   -2.013275
  S         1.310746    0.111000    5.538102
  S        -2.113644    0.449737    4.805772
  S         1.307943    4.741679   -2.859800
  S        -2.115439    3.936243   -2.791912
  S        -5.280030    1.831621   -1.705866
  S        -3.438962   -0.152203   -3.981640
  S        -5.279361    0.559608    2.439755
  S        -3.439801    3.522932    1.859760
  S        -5.280025   -2.393806   -0.733379
  S        -3.439109   -3.372035    2.122539
   H        -0.294064    6.569545    3.481314
   H         1.790865    5.870808    3.525919
   H        -0.902073    6.448154   -3.084271
   H        -5.694880    3.119654    3.516456
   H        -6.138123    3.061739    1.357768
   H        -5.696290    1.481047   -4.460722
   H        -6.136586   -0.359024   -3.329281
   H        -6.136492   -2.702239    1.975974
   H        -5.697644   -4.602979    0.949162
   H        -0.900354   -5.894384   -4.042672
   H        -0.667218   -6.824119   -2.061875
   H         6.291748   -3.402622    0.016063
   H         5.106593   -4.580588   -1.426098
   H         1.799837   -5.983904    3.310421
   H        -0.280657   -6.305391    3.947225
   H         5.109420    1.054891    4.677867
   H         6.292913    1.713919    2.935246
   H         6.292206    1.684161   -2.953689
   H        -0.668366    1.626485    6.942846
   H        -0.898756   -0.554404    7.125789
   H         5.109290    3.523633   -3.252339
   H        -0.667422    5.196552   -4.879061
   H         1.799517    0.125822   -6.838712
   H        -0.281457   -0.264835   -7.433739
81
AuAg20_C3_IIa_S
  Ag        -0.063204   -0.039823    0.045116
  Ag         0.687848    2.457815   -1.088802
  Ag         1.209291    1.788474    1.796009
  Au         2.660693    0.341575   -0.371745
  Ag         0.794807    0.013908   -2.669744
  Ag        -1.756270    1.117057   -1.901762
  Ag        -1.556835    2.197822    0.874052
  Ag         1.778833   -1.087642    1.917390
  Ag         1.470786   -2.276857   -0.778584
  Ag        -1.316387   -1.844456   -1.708674
  Ag        -2.807226   -0.474535    0.448016
  Ag        -0.997731    0.065202    2.694078
  Ag        -0.836188   -2.556100    1.024724
  Ag        -0.094737    4.771223    0.963761
  Ag         4.227105   -2.244129    0.555397
  Ag        -0.131906    2.552220   -3.967411
  Ag        -3.995976   -1.005640   -2.668348
  Ag        -0.008292   -2.516462    3.943952
  Ag        -0.776152    2.835444    3.841122
  Ag        -3.526449   -3.384000   -0.075255
  Ag         3.890988   -0.915418   -2.739591
  P        -0.941166    0.209040    6.130226
  P        -2.527865   -4.892948    2.902723
  P         3.456568   -3.488664    3.699102
  P         3.821177   -4.470752   -2.241792
  P        -6.270332   -1.080516    0.117483
  P         2.322779    4.611798    3.615519
  P         6.171589    0.486143   -0.163901
  P        -2.871130   -4.412278   -3.337513
  P        -3.438444    4.583816    2.419329
  P         0.497591    5.613189   -2.484135
  P        -3.380784    1.788288   -4.862008
  P         2.505268    0.930670   -5.522965
  S        -1.883812   -1.087868    4.835592
  S         0.524749    1.409779    5.464375
  S        -0.514396   -4.585483    2.589881
  S        -3.853532   -3.462842    2.420602
  S         2.390613   -1.830325    4.302731
  S         3.246866   -4.188376    1.828667
  S         1.826201   -4.231140   -2.268416
  S         5.096878   -2.923684   -1.802370
  S        -5.107656    0.400252    0.815491
  S        -5.595731   -2.403060   -1.301073
  S         0.346190    5.138684    3.422764
  S         3.151868    3.208016    2.446519
  S         5.651261   -0.413284    1.544988
  S         4.726181    1.212685   -1.463525
  S        -2.292267   -5.035310   -1.514777
  S        -2.374157   -2.517787   -3.966533
  S        -3.281556    2.975318    3.617363
  S        -2.624129    4.524303    0.531719
  S        -1.176885    4.709033   -3.108509
  S         1.576354    4.855270   -0.894287
  S        -1.597510    1.081492   -5.437977
  S        -4.069054    1.477989   -2.937943
  S         2.357678    2.639979   -4.491725
  S         2.223337   -0.892983   -4.592621
   H        -7.469921   -0.512339   -0.386499
   H        -6.762341   -1.892195    1.174284
   H        -4.816346    4.877436    2.247355
   H        -4.381491    1.298187   -5.741414
   H        -3.485934    3.191639   -5.052653
   H         0.206088    6.968279   -2.178317
   H         1.451283    5.748604   -3.527777
   H         1.622417    0.898195   -6.634850
   H         3.774239    0.876111   -6.156714
   H         6.995042    1.604583    0.129341
   H         7.046015   -0.312207   -0.950136
   H         3.180730   -4.539840    4.612637
   H         4.809490   -3.185443    4.005639
   H         4.200116   -5.518201   -1.360466
   H         4.225180   -4.996412   -3.497370
   H        -2.814615   -6.123473    2.254862
   H        -2.711660   -5.235464    4.268142
   H        -0.442750   -0.547566    7.223217
   H        -4.267442   -4.585640   -3.536263
   H        -2.333178   -5.301777   -4.303713
   H        -1.992809    0.941708    6.741281
   H        -2.973146    5.764646    3.058498
   H         2.489608    4.309936    4.993610
   H         3.079779    5.806710    3.493264
81
AuAg20_C3_IIIa_S
  Ag         0.061072    0.000918   -0.000619
  Ag         2.354706   -0.889764    1.384525
  Ag        -0.445991   -1.505861    2.337241
  Ag         0.593824   -2.755455   -0.148682
  Ag         2.328587   -0.731000   -1.513920
  Ag         2.313328    1.700457    0.073508
  Ag         0.569580    1.261678    2.460920
  Ag        -2.095859   -1.804398   -0.077017
  Ag        -0.485001   -1.276918   -2.462956
  Ag         0.528348    1.514034   -2.324070
  Ag        -0.512416    2.765736    0.137103
  Ag        -2.111016    0.787071    1.606592
  Ag        -2.136489    0.947506   -1.481747
  Ag         1.904408   -0.442430    4.489883
  Ag        -1.589456   -4.068696   -1.986306
  Ag         4.815452    0.055610   -0.037612
  Ag         1.788893    4.161054   -1.868182
  Au         -4.570851   -0.050300    0.035631
  Ag        -1.589890    0.274160    4.520665
  Ag        -1.683062    3.737431   -2.495957
  Ag         1.882432   -3.653875   -2.662411
  P        -4.950933    0.521728    3.552613
  P        -5.019123    2.701588   -2.213036
  P        -4.939927   -3.381410   -1.238222
  P        -0.497432   -3.328205   -5.339264
  P        -0.584104    6.279849   -0.189106
  P        -0.414521   -2.980571    5.545056
  P         0.640114   -6.167698   -0.321354
  P         0.499816    3.367084   -5.191904
  P         0.592129    2.809929    5.504718
  P         5.252360   -0.947484    3.252288
  P         5.160965    3.417802   -0.817353
  P         5.218052   -2.294935   -2.555845
  S        -4.569034    1.633434    1.849262
  S        -3.730801   -0.981126    4.079794
  S        -4.589732    0.681357   -2.331689
  S        -3.821067    3.934592   -1.177708
  S        -4.535055   -2.467038    0.572994
  S        -3.745767   -3.068945   -2.820038
  S        -0.351063   -1.364591   -4.951534
  S        -0.007260   -4.744082   -3.933893
  S        -0.382606    4.961607    1.310779
  S        -0.125203    5.784500   -2.129560
  S         0.028065   -1.044247    6.069208
  S        -0.264066   -3.618988    3.648506
  S        -1.245510   -5.552564    0.015104
  S         2.166491   -4.789189   -0.369687
  S        -1.371492    2.748849   -4.787872
  S         2.057077    2.744068   -4.000242
  S        -1.294351    2.755741    4.808822
  S         2.131743    2.116649    4.329275
  S         5.297231    0.833106    2.338690
  S         3.492539   -2.022370    3.382109
  S         5.246495    1.735672   -1.899840
  S         3.387689    4.025975    0.050186
  S         5.306015   -2.388056   -0.557205
  S         3.433632   -1.888917   -3.514902
   H         0.165793    7.444182    0.123074
   H        -1.904640    6.800402   -0.245277
   H         0.910656    4.156401    5.819889
   H         5.627552    4.501481   -1.606640
   H         6.093542    3.414036    0.253340
   H         5.750387   -0.805299    4.573704
   H         6.181092   -1.860995    2.686772
   H         6.129098   -1.345182   -3.089430
   H         5.711595   -3.509207   -3.100232
   H         0.988307   -7.105277    0.685265
   H         0.733837   -6.961863   -1.496127
   H        -6.270776   -3.049603   -1.601978
   H        -5.056661   -4.759595   -0.915449
   H        -1.807174   -3.673413   -5.767465
   H         0.265765   -3.622304   -6.499692
   H        -5.169626    3.106248   -3.566081
   H        -6.342530    2.832997   -1.717222
   H        -6.273463    0.016823    3.451781
   H         0.574285    4.782091   -5.300288
   H         0.826170    2.962865   -6.512616
   H        -5.083513    1.493203    4.580118
   H         0.701522    2.185962    6.776659
   H        -1.714505   -3.215203    6.066934
   H         0.377898   -3.818552    6.373270
81
AuAg20_C3_IIIc_S
  Ag        0.083243    0.017538   -0.028545
  Ag       -0.260683   -1.852060    2.062377
  Ag       -2.167610   -1.692124   -0.274161
  Ag        0.625697   -2.668402   -0.654664
  Ag        2.396212   -1.087287    1.153559
  Ag        0.742001    0.819850    2.592493
  Ag       -2.080326    0.469230    1.714930
  Ag       -0.528910   -0.941662   -2.598490
  Ag        2.255892   -0.462234   -1.769518
  Ag        2.297662    1.735354    0.219977
  Ag       -0.479280    2.710706    0.602860
  Ag       -2.281655    1.131393   -1.073360
  Ag        0.556262    1.923284   -2.029835
  Ag       -3.271906   -2.062307    2.809951
  Ag        1.653970   -2.750514   -3.667448
  Ag        1.918910   -1.489811    4.074870
  Ag        2.081552    3.660871    2.476426
  Ag       -1.655439    1.471377   -4.051649
  Au        -4.781362   -0.045399    0.021416
  Ag        1.366333    4.602476   -0.866250
  Ag        3.538696   -3.321575   -0.719998
  P       -5.115158    1.274668   -3.056179
  P        0.036467    4.649332   -4.087932
  P       -0.403690   -1.261796   -6.046579
  P        5.118301   -1.685996   -3.506555
  P       -0.538948    6.044857    1.859589
  P       -4.983421   -3.738838    0.147909
  P        1.121997   -5.766589   -1.963041
  P        4.729451    4.106168    0.000163
  P       -5.011382    1.074299    3.335378
  P       -0.841635   -3.327952    5.119811
  P        2.477451    1.659909    5.444474
  P        4.610056   -3.219344    2.712657
  S       -3.556345    2.587067   -2.821625
  S       -4.991619   -0.614174   -2.325538
  S        0.498124    2.682617   -4.498440
  S       -0.640277    5.162066   -2.267975
  S       -1.965854   -0.942981   -4.740713
  S        1.485479   -0.972726   -5.432664
  S        4.516788    0.053485   -2.708336
  S        4.110676   -3.446216   -3.170944
  S       -1.803125    4.490453    1.757698
  S        1.455391    5.854263    1.401480
  S       -5.398820   -2.225265    1.473167
  S       -3.157449   -3.962903   -0.651138
  S        0.049256   -4.636489   -3.238549
  S        1.659912   -4.990613   -0.138620
  S        3.673902    4.044030   -1.713155
  S        4.294869    2.774749    1.504108
  S       -5.057429    1.875399    1.469916
  S       -3.277486    0.231640    4.015281
  S       -0.165659   -1.489973    5.542482
  S       -1.518301   -3.780319    3.223662
  S        3.645154    0.332456    4.502958
  S        0.943407    2.600426    4.435843
  S        2.803815   -3.776313    3.375778
  S        4.784456   -2.039765    1.030399
   H       -0.595323    6.620778    3.156444
   H       -1.000713    7.121216    1.055705
   H       -5.366730    2.116774    4.230323
   H        3.294642    2.673185    6.010753
   H        1.859958    1.107957    6.598153
   H       -1.879595   -3.658181    6.030163
   H        0.122517   -4.331279    5.403814
   H        5.358422   -2.536649    3.707970
   H        5.400818   -4.378893    2.499647
   H        0.384354   -6.948587   -1.692909
   H        2.287437   -6.294006   -2.581844
   H       -0.634559   -0.470116   -7.202214
   H       -0.610300   -2.573055   -6.550927
   H        5.214372   -1.583102   -4.920132
   H        6.471781   -1.929366   -3.152249
   H        1.198588    5.379324   -4.452560
   H       -0.897311    5.090274   -5.062078
   H       -5.414366    1.158743   -4.439188
   H        4.747490    5.413254    0.557427
   H        6.099561    3.913790   -0.316092
   H       -6.263600    1.941776   -2.556551
   H       -6.077577    0.153420    3.516643
   H       -5.975333   -3.617751   -0.862403
   H       -5.370368   -4.951315    0.777836
81
NiAg20_T_I_S
 Ni         0.000000    0.000000    0.000000
 Ag         1.418551    2.346724   -0.023888
 Ag         0.023888   -1.418551    2.346724
 Ag        -0.023888    1.418551    2.346724
 Ag         2.346724    0.023888   -1.418551
 Ag         2.346724   -0.023888    1.418551
 Ag        -1.418551    2.346724    0.023888
 Ag        -1.418551   -2.346724   -0.023888
 Ag         0.023888    1.418551   -2.346724
 Ag        -0.023888   -1.418551   -2.346724
 Ag        -2.346724    0.023888    1.418551
 Ag        -2.346724   -0.023888   -1.418551
 Ag         1.418551   -2.346724    0.023888
 Ag         2.695443    2.695443    2.695443
 S         2.406348    4.544242    0.997582
 S         0.997582    2.406348    4.544242
 S         4.544242    0.997582    2.406348
 Ag         2.703758    2.703758   -2.703758
 S         4.730730    2.992272   -1.172538
 S         1.172538    4.730730   -2.992272
 S         2.992272    1.172538   -4.730730
 S         2.992272   -1.172538    4.730730
 Ag         2.703758   -2.703758    2.703758
 S        -2.992272    1.172538    4.730730
 Ag        -2.703758    2.703758    2.703758
 Ag        -2.695443   -2.695443    2.695443
 S        -0.997582   -2.406348    4.544242
 P         4.129110    4.588896   -0.125009
 P         0.125009    4.129110   -4.588896
 S        -0.997582    2.406348   -4.544242
 S         4.544242   -0.997582   -2.406348
 P         4.588896    0.125009   -4.129110
 P         4.129110   -4.588896    0.125009
 S         4.730730   -2.992272    1.172538
 Ag         2.695443   -2.695443   -2.695443
 P        -0.125009    4.129110    4.588896
 S        -1.172538    4.730730    2.992272
 S        -2.406348    4.544242   -0.997582
 P        -4.129110    4.588896    0.125009
 Ag        -2.695443    2.695443   -2.695443
 P        -4.588896    0.125009    4.129110
 S        -4.544242   -0.997582    2.406348
 P         4.588896   -0.125009    4.129110
 P         0.125009   -4.129110    4.588896
 S         2.406348   -4.544242   -0.997582
 P        -4.129110   -4.588896   -0.125009
 S        -2.406348   -4.544242    0.997582
 S        -4.730730   -2.992272   -1.172538
 Ag        -2.703758   -2.703758   -2.703758
 S        -4.730730    2.992272    1.172538
 S         1.172538   -4.730730    2.992272
 S        -1.172538   -4.730730   -2.992272
 P        -0.125009   -4.129110   -4.588896
 S         0.997582   -2.406348   -4.544242
 S        -2.992272   -1.172538   -4.730730
 P        -4.588896   -0.125009   -4.129110
 S        -4.544242    0.997582   -2.406348
  H        0.951871    3.977984   -5.735336
  H       -0.726133    5.190160   -4.999809
  H        3.977984    5.735336   -0.951871
  H        5.190160    4.999809    0.726133
  H        5.735336    0.951871   -3.977984
  H        4.999809   -0.726133   -5.190160
  H       -0.951871   -3.977984   -5.735336
  H        0.726133   -5.190160   -4.999809
  H       -4.999809    0.726133   -5.190160
  H        3.977984   -5.735336    0.951871
  H        5.190160   -4.999809   -0.726133
  H        0.951871   -3.977984    5.735336
  H       -0.726133   -5.190160    4.999809
  H        5.735336   -0.951871    3.977984
  H        4.999809    0.726133    5.190160
  H       -3.977984   -5.735336   -0.951871
  H       -5.190160   -4.999809    0.726133
  H       -4.999809   -0.726133    5.190160
  H       -5.735336    0.951871    3.977984
  H       -0.951871    3.977984    5.735336
  H        0.726133    5.190160    4.999809
  H       -3.977984    5.735336    0.951871
  H       -5.190160    4.999809   -0.726133
  H       -5.735336   -0.951871   -3.977984
81
NiAg20_T_II_S
  Ag        0.000969   -0.020046    0.011427
  Ni        1.226492   -0.113373    2.362741
  Ag       -2.808126    0.096047    0.103059
  Ag       -1.167170    1.498189    2.080062
  Ag        1.190362   -2.422712    0.909166
  Ag       -1.276774   -1.519814    1.992240
  Ag        1.384138    2.235825    1.042529
  Ag       -1.233404    0.040811   -2.527831
  Ag        2.806280   -0.170797    0.135696
  Ag        1.247012   -1.427682   -2.033457
  Ag       -1.051279    2.494712   -0.629326
  Ag        1.263498    1.447723   -2.001728
  Ag       -1.439340   -2.280046   -0.806193
  Ag       -0.785102   -0.109207    4.495395
  S        1.645227    0.479064    4.401984
  S       -2.528240    1.766626    4.283720
  S       -1.660247   -2.487266    4.389765
  Ag        3.695133   -1.832392    2.322484
  S        2.850476   -2.893101    4.505914
  S        5.327990    0.161447    2.551517
  S        4.448899   -3.546214    0.512884
  S       -4.730479   -1.417617    2.994779
  Ag       -3.860842   -2.557702    0.879551
  S       -3.176811    4.631261    1.144580
  Ag       -0.656541    4.390843    1.596538
  Ag       -3.605251    1.885932   -2.222000
  S       -5.069440    1.319738   -0.240914
  P        2.711133   -1.074982    5.314693
  P        6.192530    0.141619    0.753738
  S        5.089844    0.371551   -0.976243
  S        1.260755   -5.012090    0.931310
  P        3.317017   -5.097586    1.059876
  P       -2.785287   -5.470965   -0.817842
  S       -2.844946   -4.895121    1.096983
  Ag        0.691845   -4.363220   -1.431869
  P       -1.641519    3.525195    4.870490
  S        0.051034    4.195101    4.030063
  S        3.467027    3.742324    1.407582
  P        2.598122    5.550660    0.950087
  Ag        3.806067    2.531819   -0.776196
  P       -3.136038    5.242034   -0.759925
  S       -2.331882    4.064362   -2.248132
  P       -3.713516   -2.415981    4.402549
  P       -6.135102   -0.374024   -0.733979
  S       -1.705818   -4.421948   -2.225215
  P       -2.348174    1.180344   -5.631236
  S       -3.325165    0.218373   -4.096477
  S       -0.562435    2.043339   -5.366053
  Ag        0.855560    0.046430   -4.584686
  S        0.852991    5.665668   -0.023705
  S       -5.225950   -2.079860   -1.249596
  S        0.049516   -2.281941   -5.312617
  P        1.668776   -3.375732   -4.892914
  S        2.466795   -3.469282   -2.990464
  S        3.391552    0.420783   -4.594403
  P        3.472892    2.416329   -4.468682
  S        2.671835    3.429812   -2.865388
   H       6.926769   -1.054272    0.526274
   H       7.229874    1.112366    0.723358
   H       3.991354   -0.497645    5.544674
   H       2.219624   -1.168006    6.647561
   H       3.559769   -5.486585    2.405586
   H       3.737863   -6.257486    0.354514
   H       2.778917   -3.012632   -5.703070
   H       1.441850   -4.712483   -5.317051
   H       4.827649    2.825801   -4.595489
   H      -4.085183   -5.570343   -1.384064
   H      -2.354431   -6.823902   -0.873534
   H      -7.012770   -0.557853    0.368855
   H      -7.050050   -0.018673   -1.761182
   H      -4.119061   -3.776851    4.473114
   H      -4.123987   -1.939766    5.676559
   H      -2.317836    0.215714   -6.675008
   H      -3.239735    2.145171   -6.172926
   H      -4.453790    5.591475   -1.160066
   H      -2.463713    6.486358   -0.901965
   H      -2.683480    4.488883    4.786315
   H      -1.442558    3.459831    6.276033
   H       2.550758    6.236931    2.193886
   H       3.558949    6.322518    0.243375
   H       2.887850    3.040597   -5.603765
81
NiAg20_T_IIIa_S
  Ag      -0.000068    0.000093   -0.039803
  Ag      -1.456457   -0.907028   -2.287215
  Ag       2.364937    1.415949   -0.678569
  Ag      -0.068804    1.720184   -2.282609
  Ag       0.040546   -2.754367   -0.685797
  Ag       1.512795   -0.794773   -2.292355
  Ag      -2.408946    1.343842   -0.670109
  Ag       1.474398    0.788198    2.208637
  Ag      -2.343497   -1.478180    0.409478
  Ag      -0.043233   -1.676275    2.204693
  Ag      -0.106648    2.767775    0.416725
  Ag      -1.418720    0.870485    2.214258
  Ag       2.452198   -1.292571    0.401233
  Ni      -0.008499    0.012229   -4.515740
  S      -2.092545   -0.686217   -4.733414
  S       0.426958    2.166908   -4.730283
  S       1.638303   -1.441944   -4.741985
  Ag      -2.692894   -3.559252   -1.668506
  S      -1.472533   -4.097371   -3.807600
  S      -4.982872   -2.433200   -1.643316
  S      -2.282382   -5.223219    0.264635
  S       4.282344    0.796388   -3.804894
  Ag       4.428883   -0.542526   -1.673459
  S       0.376124    5.533958   -1.633437
  Ag      -1.744937    4.115583   -1.650007
  Ag       2.635160    3.510275    1.517769
  S       3.861206    3.530285   -0.686976
  P      -2.199035   -2.729703   -5.099129
  P      -5.548987   -2.737361    0.251867
  S      -4.463589   -1.980315    1.832427
  S       1.123184   -5.107416   -0.705720
  P      -0.635804   -6.139295   -0.409074
  P       5.146375   -3.436697    0.230527
  S       4.599524   -3.088420   -1.662683
  Ag       1.730182   -4.041503    1.498587
  P      -1.292149    3.280350   -5.084432
  S      -2.832904    3.331603   -3.784666
  S      -4.987930    1.582328   -0.676518
  P      -5.001515    3.620955   -0.375616
  Ag      -4.356889    0.518780    1.522246
  P       0.405330    6.173171    0.262627
  S       0.525795    4.852069    1.840452
  P       3.461060   -0.510065   -5.102732
  P       5.634931    2.521770   -0.398022
  S       3.947766   -2.885386    1.814421
  P       2.457098    2.491330    5.078750
  S       3.460849    1.979044    3.351921
  S       0.460539    2.459987    5.185509
  Ag       0.008331   -0.012777    4.652309
  S      -3.381792    4.588284    0.291393
  S       5.665929    0.634095    0.264839
  S       1.926499   -1.641644    5.171454
  P       0.955901   -3.386625    5.064888
  S       0.001011   -3.995252    3.341738
  S      -2.358733   -0.861129    5.180788
  P      -3.384669    0.852532    5.084534
  S      -3.442909    1.988659    3.364760
   H      -5.673120   -4.120770    0.553848
   H      -6.891379   -2.297933    0.405878
   H      -3.564230   -2.989371   -5.410996
   H      -1.580423   -2.979968   -6.353937
   H      -0.864209   -6.793813   -1.649661
   H      -0.344093   -7.241355    0.439066
   H      -0.045352   -3.497040    6.067765
   H       1.844168   -4.428483    5.444547
   H      -4.729103    0.603737    5.470845
   H       6.406056   -2.853203    0.535768
   H       5.438085   -4.819577    0.376703
   H       6.314572    2.658197   -1.638658
   H       6.444199    3.320683    0.453913
   H       4.368546   -1.560995   -5.419495
   H       3.368511    0.156614   -6.354443
   H       3.053084    1.672736    6.076364
   H       2.916109    3.778835    5.466443
   H       1.457797    7.115785    0.413012
   H      -0.729179    6.971874    0.571436
   H      -0.836900    4.593403   -5.395879
   H      -1.824497    2.871989   -6.337307
   H      -5.460911    4.148673   -1.612634
   H      -6.097207    3.916953    0.479253
   H      -2.973728    1.771816    6.087814
81
NiAg20_T_IIIb_S
 Ag        0.000282   -0.000121    0.039945
 Ag        1.009919    1.326345   -2.212061
 Ag        1.687117   -0.327841    2.285083
 Ag        1.765423    2.118558    0.672396
 Ag        0.641177   -1.544402   -2.208416
 Ag        2.718072   -0.536270   -0.413048
 Ag       -0.895740    2.621643   -0.411152
 Ag       -1.124062   -1.290354    2.290343
 Ag       -1.660632    0.210242   -2.206715
 Ag       -1.823616   -2.086962   -0.404428
 Ag       -0.552025    1.625261    2.286197
 Ag       -2.715037    0.469515    0.681155
 Ag        0.953117   -2.586241    0.679019
 Ag        3.878970    2.052706   -1.521132
 S        2.496183    3.098726   -3.360455
 S        4.086267    3.268179    0.679939
 S        4.877252   -0.240638   -1.835034
 Ag       -0.006876   -0.005042   -4.652483
 S        2.506408    0.053661   -5.182834
 S       -1.316483    2.142421   -5.179748
 S       -1.213580   -2.211689   -5.175349
 S        5.524581   -0.482806    1.640040
 Ag        3.793400   -2.357646    1.661325
 S        1.446970    4.120741    3.792664
 Ag        0.150241    4.464840    1.658640
 Ni         0.006566    0.005420    4.515361
 S        2.202493    0.103011    4.731943
 P        2.848998    2.021223   -5.082747
 P       -3.191219    1.454785   -5.073476
 S       -3.942700    0.610492   -3.348869
 S        1.430878   -3.721455   -3.351840
 P        0.318505   -3.492774   -5.073025
 P        2.800525   -5.501669    0.396739
 S        4.007744   -4.053888   -0.274579
 Ag       -0.162910   -4.390528   -1.507659
 P        3.365515    5.176013    0.383383
 S        1.505932    5.497829   -0.281951
 S       -2.236285    4.342346   -1.829687
 P       -2.598240    5.615200   -0.249065
 Ag       -3.722321    2.331464   -1.509936
 P        0.028286    3.515775    5.091752
 S       -1.174843    1.858900    4.734360
 P        6.162424   -0.559271   -0.255083
 P        3.037225   -1.765929    5.093648
 S        0.788319   -5.171219    0.694541
 P       -3.042721   -1.730705    5.101719
 S       -1.007154   -1.944165    4.739103
 S       -4.279191   -0.803680    3.806387
 Ag       -3.936787   -2.100996    1.672076
 S       -2.339150    5.025401    1.645670
 S        2.849745   -3.301152    3.799830
 S       -3.180213   -4.538412    1.657451
 P       -3.566912   -5.057094   -0.236204
 S       -2.648624   -4.108481   -1.819339
 S       -5.515484   -1.444449   -0.264215
 P       -6.164414    0.327052    0.402751
 S       -4.871549    1.905126    0.694620
  H       -3.454782    0.480304   -6.074174
  H       -4.082067    2.493135   -5.456652
  H        2.134999    2.734076   -6.084026
  H        4.192935    2.272586   -5.469153
  H        1.291363   -3.235170   -6.076875
  H       -0.137589   -4.783258   -5.454146
  H       -4.952452   -4.965528   -0.539959
  H       -3.341493   -6.452026   -0.385198
  H       -7.207168    0.783617   -0.447655
  H        3.249398   -6.032867    1.636086
  H        2.924258   -6.633180   -0.453757
  H        4.404936   -1.517706    5.403779
  H        2.552059   -2.224094    6.348442
  H        6.776121   -1.804719   -0.559431
  H        7.256694    0.334144   -0.407455
  H       -3.512043   -3.037977    5.416483
  H       -3.195474   -1.077375    6.354571
  H        0.672275    3.324314    6.344116
  H       -0.869054    4.576368    5.405350
  H        3.604935    5.830787    1.621799
  H        4.281047    5.848374   -0.470235
  H       -1.828062    6.769694   -0.556263
  H       -3.919825    6.115493   -0.397389
  H       -6.847242    0.207340    1.643365

81
NiAg20_C3_I_S
 Ni         0.000000    0.000000   -0.024026
 Ag         1.396568    0.887957    2.167306
 Ag         2.288434    1.450603   -0.534458
 Ag        -0.104622    2.681690    0.486224
 Ag        -1.467277    0.765485    2.167306
 Ag         0.070709   -1.653442    2.167306
 Ag         2.374722   -1.250240    0.486224
 Ag        -0.052333    1.694591   -2.164791
 Ag        -2.400476    1.256541   -0.534458
 Ag        -2.270100   -1.431450    0.486224
 Ag         0.112042   -2.707144   -0.534458
 Ag         1.493725   -0.801973   -2.164791
 Ag        -1.441392   -0.892617   -2.164791
 Ag         4.470243    0.384313    1.745319
 Ag        -1.912561    3.995290   -1.676445
 Ag         0.000000    0.000000    4.648096
 Ag        -1.902297   -4.063500    1.745319
 Ag         0.000000    0.000000   -4.664553
 Ag         4.416303   -0.341319   -1.676445
 Ag        -2.503742   -3.653971   -1.676445
 Ag        -2.567946    3.679188    1.745319
 P        3.555514   -0.647232   -5.012026
 P       -2.338276   -2.755550   -5.012026
 P       -1.217238    3.402782   -5.012026
 P       -5.268837    3.389511   -0.620713
 P       -0.300984   -6.257703   -0.620713
 P        5.569821    2.868192   -0.620713
 P       -0.269130    6.185823    0.423229
 P       -5.222514   -3.325985    0.423229
 P        5.491645   -2.859838    0.423229
 P        3.287828    0.912966    5.128265
 P       -0.853262   -3.303825    5.128265
 P       -2.434566    2.390859    5.128265
 S        1.850394   -1.716621   -4.597820
 S        4.103990    0.903686   -3.867843
 S       -2.411834   -0.744178   -4.597820
 S       -1.269380   -4.006003   -3.867843
 S        0.561440    2.460799   -4.597820
 S       -2.834610    3.102316   -3.867843
 S       -4.911737    1.430014   -0.432612
 S       -3.868538    4.801328   -0.116131
 S        1.217440   -4.968696   -0.432612
 S       -2.223803   -5.750916   -0.116131
 S        6.092341    0.949588   -0.116131
 S        3.694297    3.538682   -0.432612
 S        0.035937    5.598210   -1.469770
 S       -0.259974    4.821558    1.957175
 S       -4.866161   -2.767983   -1.469770
 S       -4.045604   -2.635923    1.957175
 S        4.830224   -2.830227   -1.469770
 S        4.305578   -2.185635    1.957175
 S        2.350310   -0.850612    5.217958
 S        3.419811    1.974429    3.367972
 S       -1.911806   -1.610122    5.217958
 S       -0.000000   -3.948858    3.367972
 S       -0.438503    2.460734    5.217958
 S       -3.419811    1.974429    3.367972
  H        0.010191   -7.444126    0.097944
  H       -0.396149   -6.762133   -1.946694
  H        5.834911   -4.197384    0.757187
  H       -1.650782   -4.372793    5.618430
  H        0.220812   -3.305731    6.059226
  H        4.612341    0.756778    5.618430
  H        2.752441    1.844094    6.059226
  H       -2.973253    1.461637    6.059226
  H       -2.961559    3.616015    5.618430
  H        0.717586    7.151873    0.757187
  H       -1.457829    6.957603    0.544433
  H       -1.559187    3.114092   -6.360802
  H       -0.883471    4.781550   -5.100113
  H       -5.658104    3.724142   -1.946694
  H       -6.451898    3.713237    0.097944
  H       -3.699208   -3.155884   -5.100113
  H       -1.917290   -2.907342   -6.360802
  H        3.476477   -0.206751   -6.360802
  H       -5.296546   -4.741319    0.544433
  H       -6.552496   -2.954489    0.757187
  H        4.582679   -1.625666   -5.100113
  H        6.754375   -2.216284    0.544433
  H        6.054254    3.037991   -1.946694
  H        6.441707    3.730889    0.097944
81
NiAg20_C3_IIb_S
Ag      0.003150        0.058880        -0.00463
Ni      -0.86914        -1.04936        2.24139
Ag      -2.78069        0.142940        0.54486
Ag      -1.47763        -2.34247        -0.1448
Ag      1.207670        -2.29879        0.95174
Ag      1.569820        0.192360        2.3339
Ag      -0.81928        1.762810        2.04673
Ag      -1.74722        -0.29619        -2.16362
Ag      0.790760        -1.75928        -2.01098
Ag      2.734840        -0.11158        -0.47592
Ag      1.433930        2.439580        0.23566
Ag      -1.34330        2.425900        -0.68204
Ag      0.996530        1.162450        -2.38235
Ag      -2.92660        0.594710        3.54602
Ag      -1.52653        -3.03898        -3.25728
Ag      1.296430        -2.32314        3.823
Ag      4.430110        1.389450        1.42114
Ag      -1.45711        2.344520        -3.71609
Ag      -3.61582        2.937650        1.19187
Ag      3.571750        2.478360        -1.84387
Ag      0.187880        -4.66937        -0.79692
P       -3.71916        4.575430        -1.92485
P       1.851980        3.552780        -4.74864
P       -2.80801        -0.56245        -5.41943
P       1.860290        -4.62122        -4.18813
P       3.875600        4.897490        0.80936
P       -5.98749        0.149850        1.96919
P       -3.37576        -5.14464        -1.23384
P       6.050870        0.055750        -1.55993
P       -2.29956        4.148350        4.18423
P       -1.55642        -2.26970        5.29007
P       4.082870        -0.31752        4.60636
P       2.141200        -5.35434        2.21326
S       -1.70193        4.428190        -2.31656
S       -4.70590        3.040180        -1.09643
S       0.716740        1.841020        -4.88388
S       2.299480        4.385680        -2.99169
S       -3.37404        0.711930        -3.91792
S       -1.07716        -1.56258        -5.3346
S       2.505390        -2.69509        -3.18485
S       -0.01543        -5.19761        -3.28841
S       2.067300        4.476870        1.54754
S       5.111660        3.443030        0.08392
S       -5.14322        1.704850        2.99443
S       -5.20842        -0.53112        0.27048
S       -3.84487        -3.68679        -2.47039
S       -2.11206        -4.80464        0.32878
S       4.959600        0.743360        -3.0962
S       5.148500        -0.71101        0.11304
S       -2.47961        4.891260        2.32884
S       -1.29987        2.396770        4.52044
S       0.111300        -1.34425        5.85916
S       -2.46080        -1.87412        3.45866
S       3.885040        -2.12224        3.75598
S       3.401300        1.393750        3.6802
S       0.639290        -4.81311        3.40604
S       2.410560        -4.50270        0.34015
H       4.607000        5.617400        1.79269
H       3.791210        5.863820        -0.22978
H       -1.67008        5.131650        4.99378
H       5.449210        -0.09760        4.93258
H       3.485610        -0.27072        5.89508
H       -2.57751        -2.09066        6.27815
H       -1.41568        -3.68429        5.29882
H       3.407430        -5.20443        2.8394
H       2.103730        -6.76102        2.02603
H       -4.58301        -5.62912        -0.64054
H       -2.91701        -6.30680        -1.9503
H       -2.83799        0.179970        -6.63677
H       -3.91767        -1.42202        -5.58429
H       1.938820        -4.98054        -5.54608
H       2.813410        -5.63724        -4.55382
H       3.023640        3.261440        -5.49453
H       1.245450        4.549390        -5.58216
H       -4.36843        4.936270        -3.13642
H       7.007160        1.007900        -1.10062
H       6.891410        -0.98171        -2.02083
H       -3.85252        5.773670        -1.17224
H       -3.56531        4.040170        4.82407
H       -7.34121        0.517050        1.73682
H       -6.15198        -0.90527        2.92895
81
NiAg20_C3_IIIb_S
  Ag         -0.000341    0.001366   -0.050542
  Ag          0.316649    1.638666   -2.378849
  Ag          0.511425    2.718018    0.412790
  Ag          2.583210    0.909400   -0.593763
  Ag          1.272274   -1.095269   -2.370148
  Ag         -1.572597   -0.555097   -2.378224
  Ag         -2.077503    1.781931   -0.605788
  Ag          1.644513    0.595617    2.143308
  Ag          2.095390   -1.800119    0.423501
  Ag         -0.502216   -2.690767   -0.594246
  Ag         -2.609826   -0.912378    0.410777
  Ag         -1.342620    1.136152    2.135822
  Ag         -0.317815   -1.719723    2.141804
  Ag         -1.217937    4.318225   -1.806289
  Ag          4.441987   -0.381691    1.662181
  Ni          0.009776   -0.010657   -4.596153
  Ag         -3.127613   -3.222643   -1.795134
  Ag         -0.012375    0.006186    4.588711
  Ag         -1.895243    4.040885    1.643590
  Ag         -2.557652   -3.653667    1.650793
  Ag          4.360698   -1.099075   -1.780884
  P        -1.905612    3.060302    4.988186
  P        -1.710041   -3.160744    4.995900
  P         3.579755    0.116866    5.004166
  P         5.033541   -3.802867    0.351213
  P        -5.813438   -2.455905    0.330223
  P         0.772673    6.262731    0.344870
  P         5.895263    1.946150   -0.495398
  P        -1.258692   -6.075360   -0.501296
  P        -4.629726    4.129214   -0.522647
  P        -0.343549    3.306676   -5.129351
  P        -2.684017   -1.976547   -5.121958
  P         3.064660   -1.362486   -5.106709
  S        -2.305473    1.087113    4.588234
  S        -0.643032    4.109187    3.831452
  S         0.199343   -2.521566    4.596985
  S        -3.246542   -2.594010    3.833803
  S         2.073192    1.450377    4.598464
  S         3.860538   -1.499955    3.846741
  S         3.113509   -4.056889    0.858375
  S         5.846932   -1.935716    0.089247
  S        -5.076818   -0.662416    0.831079
  S        -4.600617   -4.092372    0.069481
  S        -1.247248    6.024059    0.062061
  S         1.964342    4.727338    0.825573
  S         5.200118    2.009859    1.388478
  S         4.654119    1.457050   -2.053378
  S        -0.862731   -5.503857    1.383573
  S        -1.058460   -4.756062   -2.058609
  S        -4.343764    3.496514    1.362929
  S        -3.581392    3.296880   -2.076329
  S        -1.447730    1.618418   -4.988140
  S         0.620652    4.039114   -3.457840
  S        -0.670313   -2.092124   -4.979300
  S        -3.800945   -1.493473   -3.454087
  S         2.152999    0.436471   -4.975529
  S         3.203866   -2.559397   -3.431404
   H        -6.609150   -2.376078   -0.845141
   H        -6.789223   -2.847576    1.287243
   H        -6.003933    3.959970   -0.840251
   H        -3.214885   -3.180234   -5.669675
   H        -3.089363   -1.020223   -6.093650
   H        -1.119718    4.364916   -5.684621
   H         0.693588    3.179262   -6.094267
   H         2.443881   -2.199663   -6.074569
   H         4.372912   -1.219494   -5.653068
   H         6.435617    3.221889   -0.809182
   H         7.053737    1.126918   -0.592269
   H         3.431950   -0.319732    6.348339
   H         4.755074    0.910390    5.099451
   H         5.861665   -4.454622    1.305658
   H         5.357135   -4.532033   -0.825480
   H        -1.610399   -4.575529    5.088994
   H        -2.018447   -2.816703    6.339706
   H        -1.457307    3.155246    6.333277
   H        -2.545915   -6.671548   -0.601935
   H        -0.420799   -7.179774   -0.811393
   H        -3.180868    3.681513    5.077462
   H        -4.498508    5.542036   -0.619722
   H         0.905151    7.287442    1.321577
   H         1.245864    6.936059   -0.814306
81
NiAg20_C3_IIId_S
  Ag          -0.006756    0.047518    0.032457
  Ag          -0.032620   -1.829970    2.141940
  Ag          -2.267890    0.052669    1.818760
  Ag          -1.892559   -2.011881   -0.216406
  Ag           1.028677   -2.527073   -0.483657
  Ag           2.424131   -0.673170    1.278989
  Ag           0.343915    1.019963    2.660156
  Ag          -2.510425    0.640362   -1.061423
  Ag          -0.451351   -0.922486   -2.573405
  Ag           2.223430   -0.055012   -1.662644
  Ag           1.843816    2.122929    0.370300
  Ag          -1.016951    2.588872    0.756909
  Ag           0.160008    1.886682   -2.053898
  Ni          -1.066234   -0.445057    4.471207
  Ag          -3.343196   -1.535296   -2.960781
  Ag           2.321008   -3.614870    1.946747
  Ag           4.803470    0.590375   -0.387752
  Ag          -2.325011    3.609445   -1.767057
  Ag          -2.230922    2.440091    3.519509
  Ag           2.958427    2.825396   -2.351658
  Ag          -1.152218   -4.133394   -2.128611
  P         -3.216176    5.106217    1.412269
  P          0.490510    4.941553   -3.648291
  P         -4.728287    1.594830   -3.585860
  P         -1.132123   -2.838657   -5.492121
  P          4.790721    4.106732    0.446476
  P         -4.507150   -0.507096    4.196939
  P         -4.605014   -4.066110   -0.929046
  P          4.754503    0.372835   -4.017017
  P          0.321562    2.474523    5.822544
  P          0.614654   -3.453018    5.046508
  P          5.493254   -2.186007    1.855257
  P          1.566083   -5.944922   -0.542726
  S         -1.587824    5.063189    0.149722
  S         -4.052819    3.399526    2.046227
  S         -0.896600    3.436475   -3.847838
  S          1.704976    5.019559   -2.055501
  S         -4.451112    2.255690   -1.657698
  S         -3.340511    0.477238   -4.506200
  S          0.390754   -1.736619   -4.809083
  S         -2.507580   -3.680439   -4.223616
  S          3.392908    3.524709    1.756607
  S          5.298820    2.952896   -1.171744
  S         -2.956432    0.538148    5.088005
  S         -4.709091   -0.526008    2.199819
  S         -5.188704   -2.199956   -1.378009
  S         -2.747936   -4.438216   -0.128483
  S          3.258003    1.593908   -4.554616
  S          4.537359   -0.933416   -2.445593
  S         -0.433770    3.870562    4.586896
  S          0.820446    0.582165    5.127953
  S          2.436246   -2.920634    4.378820
  S         -1.133893   -2.642988    4.257260
  S          4.570674   -3.523349    0.692478
  S          4.855956   -0.224479    1.970277
  S          0.863641   -5.618934    1.298848
  S          1.310989   -4.564336   -2.054766
   H          5.993787    4.375253    1.153798
   H          4.501612    5.387688   -0.098088
   H          1.489165    3.014272    6.429320
   H          6.872046   -2.146099    1.514538
   H          5.548678   -2.607038    3.211178
   H          0.597501   -3.219801    6.448361
   H          0.432692   -4.864979    5.000871
   H          2.964311   -6.199948   -0.542144
   H          1.056377   -7.180424   -1.025229
   H         -5.537021   -4.610785   -0.006258
   H         -4.768106   -4.944772   -2.035333
   H         -5.002089    2.727693   -4.398485
   H         -5.995503    0.951845   -3.568741
   H         -1.906542   -2.124615   -6.446812
   H         -0.618809   -3.893938   -6.294218
   H          1.220823    4.921060   -4.867372
   H         -0.193314    6.182490   -3.755014
   H         -4.213921    5.910738    0.798017
   H          5.964156    1.090179   -3.805413
   H          5.104072   -0.427581   -5.137313
   H         -2.807471    5.941403    2.486720
   H         -0.513353    2.292358    6.960356
   H         -5.725141   -0.066571    4.790063
   H         -4.417723   -1.829231    4.714935
81
NiAg20_C3_IIa_S
 Ag         -0.019204    0.030612   -0.039638
 Ag          1.572707   -1.585162    1.653216
 Ag          2.764883    0.153585   -0.378664
 Ni          1.386890    1.178020    1.848130
 Ag         -0.799670   -0.340794    2.661493
 Ag         -1.079788   -2.450843    0.671348
 Ag          1.115746   -2.171618   -1.324065
 Ag          1.187836    2.546495   -0.462408
 Ag         -1.069485    2.263972    1.350172
 Ag         -2.764296    0.003418    0.424686
 Ag         -1.597915   -1.195389   -2.052452
 Ag          0.848920    0.313448   -2.672790
 Ag         -1.621486    1.727694   -1.530889
 Ag          3.645431   -3.075481   -0.214137
 Ag          1.053769    4.127413    1.993963
 Ag         -0.265095   -3.166594    3.416067
 Ag         -4.095429   -2.492060   -0.347685
 Ag          0.339388    3.255903   -3.297726
 Ag          3.438426   -1.126747   -3.017147
 Ag         -4.100620    0.333371   -2.323826
 Ag          0.290113    2.155780    4.140854
 P          2.700780    1.383011   -5.377474
 P         -3.230050    3.141231   -4.255301
 P          1.630122    5.850779   -1.018731
 P         -2.357758    4.304024    3.901420
 P         -4.045932   -2.940987   -3.915634
 P          6.208796   -0.756803   -0.537437
 P          3.970579    2.785091    3.179091
 P         -6.207649    0.371916    0.477397
 P          2.657812   -4.552483   -3.344864
 P          2.861090   -4.599431    2.962673
 P         -3.006999   -4.907573    2.162209
 P         -0.612584   -0.958668    6.102361
 S          0.673839    1.409715   -5.000249
 S          4.022781    1.185501   -3.886601
 S         -2.035600    3.935727   -2.772144
 S         -3.306629    1.173345   -4.607568
 S          2.317470    4.219000   -2.082903
 S          0.056705    5.681794    0.202149
 S         -2.985736    3.675278    2.093015
 S         -0.379001    4.581917    4.324146
 S         -2.075506   -3.120813   -3.631900
 S         -5.262850   -2.017445   -2.542630
 S          5.490063   -2.256551   -1.732840
 S          5.159976    0.931080   -0.278399
 S          3.360348    4.676267    2.984393
 S          2.645149    1.210572    3.587408
 S         -5.492500    1.778067   -0.759001
 S         -4.940830   -0.888293    1.495860
 S          2.385170   -2.920219   -4.475122
 S          1.972431   -4.625893   -1.409047
 S          1.027729   -5.146255    2.392621
 S          3.727157   -2.855526    2.282580
 S         -2.792848   -3.552154    3.615972
 S         -2.620955   -4.450847    0.187429
 S          0.909531   -2.043156    5.386191
 S         -1.528503    0.493976    4.978424
  H         -4.603470   -4.228240   -4.145379
  H         -4.338113   -2.296863   -5.148999
  H          2.062976   -5.659224   -4.007591
  H         -4.325120   -5.435120    2.212155
  H         -2.228741   -6.071682    2.405306
  H          3.773050   -5.649799    2.674505
  H          2.973568   -4.506781    4.376402
  H         -1.676521   -1.785816    6.554108
  H         -0.200418   -0.346726    7.316514
  H          4.721290    2.327763    2.060695
  H          4.944748    2.704816    4.214766
  H          1.391053    6.896273   -1.951621
  H          2.787540    6.330542   -0.348518
  H         -3.005110    5.539362    4.175890
  H         -2.899601    3.483016    4.928799
  H         -4.516200    3.681680   -3.983819
  H         -2.898941    3.806775   -5.465946
  H          3.010390    2.558895   -6.112576
  H         -7.183775   -0.440509   -0.162870
  H         -6.995253    1.009032    1.473277
  H          2.858233    0.383765   -6.376076
  H          4.022855   -4.951110   -3.320442
  H          7.488783   -0.412847   -1.050844
  H          6.563643   -1.353945    0.702980
81
NiAg20_C3_IIIa_S
  Ag         0.000126    0.000645   -0.078428
  Ag        -1.269611    1.058534    2.181522
  Ag        -2.110636    1.820287   -0.630640
  Ag        -2.614662   -0.922942    0.354969
  Ag        -0.291333   -1.672021    2.147528
  Ag         1.584367    0.540682    2.165870
  Ag         0.511659    2.721574    0.383603
  Ag        -1.621290   -0.584766   -2.298923
  Ag        -0.518509   -2.724811   -0.685451
  Ag         2.107219   -1.809011    0.328244
  Ag         2.621647    0.927186   -0.656525
  Ag         0.270413    1.727262   -2.280011
  Ag         1.327982   -1.067411   -2.314046
  Ag        -1.669966    4.158764    1.767920
  Ag        -3.346832   -2.979676   -1.787878
  Ag         0.015721   -0.053599    4.592135
  Ag         4.461610   -0.655556    1.694998
  Ni        -0.016025    0.049407   -4.518255
  Ag        -0.937507    4.409917   -1.717137
  Ag         4.265378   -1.367657   -1.797463
  Ag        -2.774628   -3.558205    1.687635
  P        -0.654605    3.447051   -5.099793
  P         3.237452   -1.090908   -5.162734
  P        -2.639076   -2.189127   -5.155609
  P        -1.735574   -6.016867   -0.723211
  P         6.082113    1.526079   -0.661888
  P        -4.356201    4.518439   -0.598295
  P        -5.854629   -2.085880    0.464443
  P         4.739052   -4.032163    0.402494
  P         1.123955    6.108623    0.523226
  P        -1.951007    2.766843    5.119917
  P         3.447847    0.234537    5.073305
  P        -1.440406   -3.179949    5.051515
  S         0.852105    2.070079   -4.730506
  S        -2.167564    3.744717   -3.798992
  S         1.295765   -1.709773   -4.772938
  S         4.274477    0.052435   -3.863253
  S        -2.198753   -0.203769   -4.745025
  S        -2.154448   -3.675355   -3.879997
  S         0.046246   -5.151883   -0.419955
  S        -3.490378   -5.099792   -0.192381
  S         4.437606    2.627596   -0.349018
  S         6.163463   -0.462961   -0.172962
  S        -2.676884    5.573090   -0.078510
  S        -4.491875    2.538927   -0.318619
  S        -5.430869   -1.597772   -1.434161
  S        -4.510753   -1.682521    1.966605
  S         4.114570   -3.871050   -1.496153
  S         3.707841   -3.103556    1.918836
  S         1.305115    5.521869   -1.385797
  S         0.827167    4.724277    2.013188
  S         0.010715    2.430504    5.278399
  S        -2.935469    2.650719    3.307769
  S         2.180465   -1.300577    5.226853
  S         3.811582    1.173457    3.269653
  S        -2.133376   -1.317579    5.246771
  S        -0.840668   -3.934982    3.224939
   H         7.174195    2.158808   -0.008442
   H         6.499294    1.588565   -2.019204
   H         2.295043    6.825616    0.887177
   H         4.714077   -0.153958    5.587447
   H         3.103864    1.297820    5.951452
   H        -2.248747    4.047215    5.658850
   H        -2.706306    1.920129    5.975933
   H        -0.331654   -3.426922    5.905728
   H        -2.400374   -4.090782    5.568582
   H        -7.061670   -1.436659    0.837957
   H        -6.230052   -3.452365    0.584851
   H        -2.052842   -2.518318   -6.407483
   H        -4.024847   -2.225669   -5.482237
   H        -1.909711   -6.384448   -2.085132
   H        -1.726046   -7.290707   -0.092933
   H         3.964835   -2.266806   -5.503976
   H         3.236189   -0.399125   -6.403994
   H        -1.247713    3.122729   -6.349731
   H         6.108897   -3.674709    0.538154
   H         4.780489   -5.409512    0.747823
   H        -0.000615    4.672318   -5.415004
   H         0.129480    7.114294    0.672443
   H        -4.607228    4.870727   -1.952192
   H        -5.454957    5.138266    0.056347
81
NiAg20_C3_IIIc_S
  Ag         -0.024927   -0.014149    0.065528
  Ag          2.737078    0.391936    0.378358
  Ag          1.178646   -1.164625    2.427014
  Ag          1.578625   -2.261879   -0.294440
  Ag          1.495464    0.020486   -2.295382
  Ag          1.038272    2.455029   -0.687675
  Ag          0.790571    1.721241    2.180864
  Ag         -0.965643   -2.507832    0.943299
  Ag         -0.832890   -1.767180   -1.988720
  Ag         -1.222246    1.132643   -2.199464
  Ag         -1.665444    2.218703    0.582619
  Ag         -1.463166    0.038971    2.541404
  Ag         -2.766400   -0.337421   -0.254466
  Ag          3.432523    1.116041    3.279780
  Ag         -0.321280   -4.595798   -1.123649
  Ag          3.705861    1.961077   -1.966427
  Ag         -1.228455    4.084689   -2.186508
  Ag         -3.728475   -1.941435    2.103208
  Ni           0.367744    0.312718    4.663791
  Ag         -4.000288    2.164178   -1.313789
  Ag          1.954489   -2.918330   -3.144288
  P         -2.788413   -0.807404    5.387677
  P         -6.196189   -0.109169    0.159604
  P         -2.974836   -5.333407    1.026695
  P         -1.021215   -4.086208   -4.723104
  P         -3.443599    5.280461    0.407068
  P          3.004949   -1.974782    5.074150
  P          3.060414   -5.368523   -0.681132
  P         -3.261629    2.410863   -4.701422
  P          1.379574    3.601045    4.774049
  P          5.877945    1.863341    0.726073
  P          2.226913    4.984239   -2.769748
  P          4.223984   -0.423916   -4.464786
  S         -3.838393   -0.082186    3.772133
  S         -0.874240   -1.443259    5.137592
  S         -4.957396   -1.727967   -0.108528
  S         -5.462973    1.677127    0.701301
  S         -2.365915   -4.036296    2.501860
  S         -2.829239   -4.825866   -0.909426
  S         -2.035348   -2.479563   -4.103103
  S          0.485795   -4.921274   -3.603860
  S         -2.094402    4.457363    1.634851
  S         -3.592331    4.739114   -1.567636
  S          2.488507    0.023790    5.315849
  S          2.895333   -2.838510    3.267776
  S          1.398192   -5.634297    0.411066
  S          3.642801   -3.486340   -1.262498
  S         -4.349483    1.131572   -3.601660
  S         -1.260476    2.661262   -4.329079
  S         -0.296180    2.421550    4.714951
  S          2.624934    3.556486    3.156450
  S          4.767990    3.320478   -0.082244
  S          5.016724    0.195148    1.572358
  S          2.618022    3.333800   -3.830116
  S          0.892224    4.966921   -1.197268
  S          5.060838   -0.090587   -2.678303
  S          2.234706   -0.910866   -4.631958
   H         -3.287055    6.693123    0.427868
   H         -4.763128    5.146591    0.919285
   H          0.987385    4.954606    4.970355
   H          1.808230    6.012780   -3.656052
   H          3.407229    5.551842   -2.217986
   H          6.733441    2.434408    1.705889
   H          6.821531    1.347029   -0.203475
   H          4.391711    0.679537   -5.344785
   H          4.967924   -1.432006   -5.135307
   H          4.156713   -5.911778    0.040430
   H          3.062966   -6.190461   -1.841960
   H         -4.321900   -5.697102    1.295732
   H         -2.298365   -6.550754    1.310998
   H         -1.914480   -5.158649   -4.995492
   H         -0.468221   -3.867677   -6.014548
   H         -6.949226   -0.025198   -1.042776
   H         -7.202440   -0.480739    1.091603
   H         -3.551266   -1.837351    6.010639
   H         -3.860463    3.700274   -4.742431
   H         -3.359681    2.020953   -6.063913
   H         -2.874356    0.226901    6.359923
   H          2.132732    3.363713    5.958502
   H          2.205469   -2.667828    6.025295
   H          4.306129   -2.166253    5.619570
81
PdAg20_T_I_S
  Pd        0.000000    0.000000    0.000000
  Ag         1.438784    2.393487   -0.030700
  Ag         0.030700   -1.438784    2.393487
  Ag        -0.030700    1.438784    2.393487
  Ag         2.393487    0.030700   -1.438784
  Ag         2.393487   -0.030700    1.438784
  Ag        -1.438784    2.393487    0.030700
  Ag        -1.438784   -2.393487   -0.030700
  Ag         0.030700    1.438784   -2.393487
  Ag        -0.030700   -1.438784   -2.393487
  Ag        -2.393487    0.030700    1.438784
  Ag        -2.393487   -0.030700   -1.438784
  Ag         1.438784   -2.393487    0.030700
  Ag         2.704016    2.704016    2.704016
  S         2.438809    4.559821    1.006555
  S         1.006555    2.438809    4.559821
  S         4.559821    1.006555    2.438809
  Ag         2.712149    2.712149   -2.712149
  S         4.744775    3.005580   -1.185808
  S         1.185808    4.744775   -3.005580
  S         3.005580    1.185808   -4.744775
  S         3.005580   -1.185808    4.744775
  Ag         2.712149   -2.712149    2.712149
  S        -3.005580    1.185808    4.744775
  Ag        -2.712149    2.712149    2.712149
  Ag        -2.704016   -2.704016    2.704016
  S        -1.006555   -2.438809    4.559821
  P         4.156672    4.598067   -0.124803
  P         0.124803    4.156672   -4.598067
  S        -1.006555    2.438809   -4.559821
  S         4.559821   -1.006555   -2.438809
  P         4.598067    0.124803   -4.156672
  P         4.156672   -4.598067    0.124803
  S         4.744775   -3.005580    1.185808
  Ag         2.704016   -2.704016   -2.704016
  P        -0.124803    4.156672    4.598067
  S        -1.185808    4.744775    3.005580
  S        -2.438809    4.559821   -1.006555
  P        -4.156672    4.598067    0.124803
  Ag        -2.704016    2.704016   -2.704016
  P        -4.598067    0.124803    4.156672
  S        -4.559821   -1.006555    2.438809
  P         4.598067   -0.124803    4.156672
  P         0.124803   -4.156672    4.598067
  S         2.438809   -4.559821   -1.006555
  P        -4.156672   -4.598067   -0.124803
  S        -2.438809   -4.559821    1.006555
  S        -4.744775   -3.005580   -1.185808
  Ag        -2.712149   -2.712149   -2.712149
  S        -4.744775    3.005580    1.185808
  S         1.185808   -4.744775    3.005580
  S        -1.185808   -4.744775   -3.005580
  P        -0.124803   -4.156672   -4.598067
  S         1.006555   -2.438809   -4.559821
  S        -3.005580   -1.185808   -4.744775
  P        -4.598067   -0.124803   -4.156672
  S        -4.559821    1.006555   -2.438809
   H        0.942998    4.007644   -5.750981
   H       -0.723723    5.224155   -4.997479
   H        4.007644    5.750981   -0.942998
   H        5.224155    4.997479    0.723723
   H        5.750981    0.942998   -4.007644
   H        4.997479   -0.723723   -5.224155
   H       -0.942998   -4.007644   -5.750981
   H        0.723723   -5.224155   -4.997479
   H       -4.997479    0.723723   -5.224155
   H        4.007644   -5.750981    0.942998
   H        5.224155   -4.997479   -0.723723
   H        0.942998   -4.007644    5.750981
   H       -0.723723   -5.224155    4.997479
   H        5.750981   -0.942998    4.007644
   H        4.997479    0.723723    5.224155
   H       -4.007644   -5.750981   -0.942998
   H       -5.224155   -4.997479    0.723723
   H       -4.997479   -0.723723    5.224155
   H       -5.750981    0.942998    4.007644
   H       -0.942998    4.007644    5.750981
   H        0.723723    5.224155    4.997479
   H       -4.007644    5.750981    0.942998
   H       -5.224155    4.997479   -0.723723
   H       -5.750981   -0.942998   -4.007644
81
PdAg20_T_II_S
 Ag          0.016593    0.001182    0.022697
 Pd        -2.383099   -0.537620   -1.325237
 Ag          2.140226   -1.746399   -0.558991
 Ag          0.260049   -0.918734   -2.635899
 Ag         -2.171903   -1.115154    1.440484
 Ag         -0.610145   -2.707153   -0.356931
 Ag         -0.815969    1.679982   -2.103717
 Ag          2.379514    0.564529    1.439561
 Ag         -2.244815    1.618646    0.514996
 Ag         -0.267216    1.019896    2.597896
 Ag          2.032207    1.120535   -1.582323
 Ag          0.666829    2.687491    0.429775
 Ag          0.804790   -1.800056    2.017403
 Ag         -1.915849   -2.928363   -3.014460
 S         -3.719394   -1.186806   -3.200629
 S          0.171789   -2.753871   -4.475246
 S         -1.957444   -4.748878   -1.249422
 Ag         -4.726754    0.026450    0.409035
 S         -5.512011   -2.293782   -0.330663
 S         -5.326044    2.084143   -1.020355
 S         -4.861715    0.467810    2.959544
 S          1.515461   -5.346128   -1.587228
 Ag          1.630833   -4.347820    0.761142
 S          3.374516    0.130992   -4.661552
 Ag          1.129434    1.346617   -4.385640
 Ag          4.645887   -0.022108   -0.482632
 S          4.473710   -2.299721   -1.560768
 P         -5.432960   -1.904456   -2.290718
 P         -5.067071    3.562751    0.295486
 S         -3.218621    3.936546    1.135835
 S         -3.109606   -2.581141    3.351084
 P         -4.784398   -1.411968    3.633161
 P          0.787997   -4.491570    4.197620
 S         -0.042398   -5.179762    2.512093
 Ag         -1.145196   -1.333847    4.310277
 P         -0.261004   -1.462077   -6.013585
 S         -0.857364    0.422209   -5.673387
 S         -2.122719    3.660687   -3.142072
 P         -0.605194    4.413855   -4.311539
 Ag         -1.601458    4.298774   -0.761454
 P          4.620374    1.475018   -3.858001
 S          4.443419    2.060922   -1.891842
 P         -0.374243   -6.011879   -1.595506
 P          4.984933   -3.689332   -0.128294
 S          1.100728   -2.477610    4.500207
 P          5.323000    2.122811    2.459796
 S          4.889013    0.158302    2.025444
 S          4.105108    3.614206    1.914253
 Ag          1.934470    2.949722    3.111607
 S          1.303669    3.875139   -4.038598
 S          4.001487   -3.818019    1.609705
 S          2.184459    1.445543    5.177066
 P          0.360372    1.625141    5.976211
 S         -1.343620    1.104327    4.936724
 S          0.127187    4.762972    3.244353
 P          0.653892    5.919590    1.698265
 S          0.715822    5.185753   -0.224899
  H        -5.929384    3.441750    1.419330
  H        -5.524128    4.782622   -0.272784
  H        -6.434625   -0.972583   -2.680387
  H        -5.848388   -3.059932   -3.008700
  H        -5.844972   -2.205521    3.117523
  H        -5.079013   -1.422280    5.023555
  H         0.100191    2.954458    6.407354
  H         0.331390    0.922843    7.210893
  H        -0.177463    7.071787    1.687589
  H         2.060444   -5.076908    4.440152
  H         0.043136   -4.978992    5.305068
  H         4.977229   -4.924632   -0.831428
  H         6.370716   -3.532287    0.143284
  H        -0.555860   -7.076612   -0.671029
  H        -0.611532   -6.675159   -2.829306
  H         5.559518    2.120223    3.861496
  H         6.624797    2.396596    1.960445
  H         5.956998    1.035196   -4.055210
  H         4.620207    2.697197   -4.583880
  H         0.891730   -1.503540   -6.844486
  H        -1.225342   -2.087997   -6.848573
  H        -1.038212    4.161511   -5.641682
  H        -0.684136    5.831446   -4.258733
  H         1.935125    6.504694    1.889920
81
PdAg20_T_IIIa_S
 Ag         0.000183   -0.000227   -0.019896
 Ag        -1.400801   -1.047603   -2.244426
 Ag         2.263022    1.570507   -0.648563
 Ag        -0.179717    1.716552   -2.262425
 Ag         0.236487   -2.750676   -0.620633
 Ag         1.603759   -0.722726   -2.236703
 Ag        -2.492675    1.164775   -0.661367
 Ag         1.401569    0.916729    2.236233
 Ag        -2.237791   -1.628991    0.464996
 Ag         0.065802   -1.651869    2.252516
 Ag        -0.297248    2.756541    0.436655
 Ag        -1.491071    0.788952    2.227136
 Ag         2.530409   -1.116699    0.477494
 Pd        0.015608   -0.036603   -4.545109
 S        -2.217797   -0.947999   -4.663017
 S         0.342786    2.352750   -4.680604
 S         1.922023   -1.515557   -4.643787
 Ag        -2.446117   -3.779984   -1.559209
 S        -1.202408   -4.225978   -3.700935
 S        -4.809726   -2.820755   -1.543798
 S        -1.900071   -5.364530    0.400150
 S         4.257074    1.015139   -3.723607
 Ag         4.495026   -0.252567   -1.562938
 S        -0.018010    5.560391   -1.594137
 Ag        -2.031257    3.994531   -1.618916
 Ag         2.381102    3.702834    1.535533
 S         3.606233    3.782648   -0.663252
 P        -2.137464   -2.976961   -4.983797
 P        -5.339193   -3.133480    0.359894
 S        -4.306107   -2.257963    1.914419
 S         1.480674   -5.019893   -0.599210
 P        -0.202628   -6.168595   -0.290093
 P         5.383494   -3.053251    0.396818
 S         4.845755   -2.778704   -1.510445
 Ag         1.997410   -3.898944    1.595799
 P        -1.451009    3.293702   -5.030935
 S        -3.014501    3.120562   -3.763693
 S        -5.080320    1.221717   -0.673064
 P        -5.237043    3.256256   -0.382252
 Ag        -4.394966    0.233263    1.539495
 P        -0.046235    6.193523    0.303449
 S         0.175051    4.875313    1.872991
 P         3.638723   -0.436974   -4.984197
 P         5.443115    2.903937   -0.343389
 S         4.111606   -2.571545    1.946169
 P         2.241665    2.710328    5.098251
 S         3.296533    2.244507    3.389996
 S         0.250079    2.542015    5.181867
 Ag        -0.016726    0.038234    4.688860
 S        -3.700111    4.329836    0.317748
 S         5.596792    1.042459    0.374883
 S         2.012189   -1.439927    5.221421
 P         1.163909   -3.249938    5.143268
 S         0.254115   -3.946357    3.430008
 S        -2.316992   -0.974717    5.201974
 P        -3.459762    0.663726    5.094453
 S        -3.587076    1.783757    3.368992
  H       -5.349276   -4.515904    0.690398
  H       -6.711417   -2.800386    0.517999
  H       -3.478304   -3.403406   -5.204009
  H       -1.566095   -3.205045   -6.264757
  H       -0.398488   -6.835150   -1.529678
  H        0.171881   -7.248376    0.554151
  H        0.173800   -3.413352    6.149965
  H        2.122977   -4.221070    5.537850
  H       -4.784968    0.321889    5.476019
  H        6.587099   -2.367586    0.715586
  H        5.779495   -4.406233    0.574406
  H        6.116536    3.048879   -1.586287
  H        6.192241    3.780814    0.486581
  H        4.677216   -1.388720   -5.193719
  H        3.547565    0.153709   -6.273417
  H        2.879362    1.949279    6.115405
  H        2.604509    4.032018    5.472583
  H        0.927809    7.215572    0.463421
  H       -1.241310    6.898105    0.612963
  H       -1.147956    4.666014   -5.261374
  H       -1.919797    2.899993   -6.313333
  H       -5.701752    3.749086   -1.631413
  H       -6.369290    3.478876    0.446848
  H       -3.118811    1.612341    6.096617
81
PdAg20_T_IIIb_S
  Ag          0.000508    0.000303    0.018555
  Ag          1.618377    0.229362   -2.267691
  Ag          1.037169   -1.397076    2.251619
  Ag          2.747053    0.320061    0.601273
  Ag         -0.632294   -1.587378   -2.212254
  Ag          1.589141   -2.269310   -0.449724
  Ag          1.156358    2.507036   -0.505939
  Ag         -1.705252   -0.128510    2.273931
  Ag         -1.080613    1.270398   -2.242961
  Ag         -2.763878   -0.254980   -0.414852
  Ag          0.763968    1.612460    2.216747
  Ag         -1.629569    2.223603    0.638680
  Ag         -1.089379   -2.518290    0.692256
  Ag          4.203120   -1.216693   -1.602225
  S          3.899229    0.474424   -3.460352
  S          5.217016   -0.454937    0.574219
  S          3.318352   -3.556786   -1.908615
  Ag         -0.066430   -0.060999   -4.693863
  S          1.777761   -1.767839   -5.207833
  S          0.472178    2.385647   -5.243084
  S         -2.471860   -0.821213   -5.160157
  S          3.683815   -4.181984    1.555999
  Ag          1.137761   -4.335370    1.623404
  S          3.928842    2.059966    3.647628
  Ag          3.236272    3.164295    1.496127
  Pd           0.064651    0.059049    4.545369
  S          1.890219   -1.516935    4.656915
  P          3.385565   -0.578626   -5.155949
  P         -1.359625    3.182766   -5.137618
  S         -2.471886    3.114590   -3.403770
  S         -1.571327   -3.722148   -3.328172
  P         -2.243850   -2.805434   -5.047310
  P         -1.776582   -5.901406    0.437798
  S          0.076201   -5.698249   -0.290825
  Ag         -3.169796   -3.080311   -1.474681
  P          6.009940    1.416376    0.231308
  S          4.883011    2.913320   -0.471772
  S          1.358849    4.639370   -1.986319
  P          2.015074    5.847410   -0.450232
  Ag         -1.098629    4.236405   -1.598768
  P          2.530015    2.749122    4.930920
  S          0.521961    2.429004    4.625616
  P          4.049869   -4.684301   -0.345518
  P          1.167825   -3.405694    5.029876
  S         -2.996700   -4.268012    0.740377
  P         -3.485469    0.851137    5.039344
  S         -2.212034   -0.728399    4.704571
  S         -3.629504    2.399128    3.750469
  Ag         -4.307670    1.232674    1.627253
  S          1.824347    5.289290    1.461455
  S         -0.142169   -4.312648    3.788969
  S         -5.445545   -1.050720    1.644596
  P         -6.083674   -1.177291   -0.247255
  S         -4.757997   -1.155102   -1.825758
  S         -4.975813    2.771103   -0.331115
  P         -4.220089    4.499720    0.336544
  S         -2.192845    4.749893    0.611669
   H         -2.227949    2.643786   -6.125545
   H         -1.289856    4.542926   -5.542326
   H          3.344549    0.409999   -6.176462
   H          4.524333   -1.333063   -5.546715
   H         -1.376859   -3.296082   -6.061255
   H         -3.469872   -3.427191   -5.406431
   H         -7.014000   -0.151034   -0.566322
   H         -6.892464   -2.337433   -0.384778
   H         -4.665331    5.552806   -0.507137
   H         -1.781888   -6.573219    1.689975
   H         -2.493040   -6.819040   -0.376838
   H          2.304365   -4.236071    5.246733
   H          0.577031   -3.411346    6.322261
   H          3.614119   -6.004451   -0.641920
   H          5.453565   -4.807889   -0.528141
   H         -4.769897    0.287366    5.285653
   H         -3.184191    1.406272    6.312306
   H          2.872461    2.248052    6.215829
   H          2.688241    4.149817    5.134178
   H          6.635218    1.757183    1.461010
   H          7.135425    1.249152   -0.619760
   H          3.365432    6.132157   -0.790792
   H          1.411223    7.122213   -0.621198
   H         -4.787334    4.878968    1.583018
81
PdAg20_C3_I_S
 Pd          0.000000    0.000000   -0.026517
 Ag          1.420311    0.903859    2.204916
 Ag          2.323281    1.482045   -0.542431
 Ag         -0.111521    2.734484    0.492989
 Ag         -1.492920    0.778096    2.204916
 Ag          0.072609   -1.681955    2.204916
 Ag          2.423893   -1.270662    0.492989
 Ag         -0.050478    1.736769   -2.200830
 Ag         -2.445129    1.270998   -0.542431
 Ag         -2.312372   -1.463822    0.492989
 Ag          0.121848   -2.753043   -0.542431
 Ag          1.529325   -0.824669   -2.200830
 Ag         -1.478847   -0.912099   -2.200830
 Ag          4.494361    0.390708    1.759245
 Ag         -1.929818    4.003113   -1.682926
 Ag          0.000000    0.000000    4.658124
 Ag         -1.908818   -4.087585    1.759245
 Ag          0.000000    0.000000   -4.678820
 Ag          4.431707   -0.330285   -1.682926
 Ag         -2.501889   -3.672828   -1.682926
 Ag         -2.585544    3.696877    1.759245
 P         3.572058   -0.618218   -5.031867
 P        -2.321421   -2.784384   -5.031867
 P        -1.250637    3.402602   -5.031867
 P        -5.291397    3.410010   -0.614564
 P        -0.307457   -6.287489   -0.614564
 P         5.598854    2.877479   -0.614564
 P        -0.316627    6.223613    0.407991
 P        -5.231494   -3.386014    0.407991
 P         5.548121   -2.837599    0.407991
 P         3.303543    0.890465    5.152058
 P        -0.880606   -3.306184    5.152058
 P        -2.422937    2.415719    5.152058
 S         1.869948   -1.699250   -4.632904
 S         4.113758    0.922459   -3.871089
 S        -2.406567   -0.769798   -4.632904
 S        -1.258006   -4.023848   -3.871089
 S         0.536619    2.469047   -4.632904
 S        -2.855752    3.101389   -3.871089
 S        -4.948932    1.448645   -0.423757
 S        -3.879126    4.810731   -0.113272
 S         1.219902   -5.010223   -0.423757
 S        -2.226652   -5.764787   -0.113272
 S         6.105778    0.954056   -0.113272
 S         3.729030    3.561578   -0.423757
 S         0.000000    5.632090   -1.481734
 S        -0.284743    4.867754    1.949437
 S        -4.877533   -2.816045   -1.481734
 S        -4.073227   -2.680472    1.949437
 S         4.877533   -2.816045   -1.481734
 S         4.357970   -2.187282    1.949437
 S         2.347181   -0.863307    5.231341
 S         3.448726    1.963975    3.399374
 S        -1.921236   -1.601065    5.231341
 S        -0.023511   -3.968671    3.399374
 S        -0.425945    2.464372    5.231341
 S        -3.425215    2.004697    3.399374
  H        -0.006668   -7.475928    0.105093
  H        -0.404893   -6.791653   -1.940465
  H         5.916997   -4.169192    0.738414
  H        -1.691683   -4.364822    5.642257
  H         0.189523   -3.316525    6.087439
  H         4.625888    0.717370    5.642257
  H         2.777433    1.822394    6.087439
  H        -2.966956    1.494130    6.087439
  H        -2.934205    3.647452    5.642257
  H         0.652128    7.208865    0.738414
  H        -1.519253    6.974221    0.524666
  H        -1.604510    3.107601   -6.376151
  H        -0.921223    4.781825   -5.128314
  H        -5.679297    3.746474   -1.940465
  H        -6.471010    3.743738    0.105093
  H        -3.680570   -3.188715   -5.128314
  H        -1.889007   -2.943347   -6.376151
  H         3.493516   -0.164254   -6.376151
  H        -5.280226   -4.802822    0.524666
  H        -6.569124   -3.039674    0.738414
  H         4.601793   -1.593110   -5.128314
  H         6.799479   -2.171399    0.524666
  H         6.084190    3.045179   -1.940465
  H         6.477677    3.732190    0.105093
81
PdAg20_C3_IIb_S
  Ag         -0.035018    0.063581   -0.003120
  Pd          1.595006   -1.960836   -1.051856
  Ag          2.708349    0.656120   -0.434098
  Ag          1.854311   -1.137569    1.700625
  Ag         -0.497694   -2.627954    0.767127
  Ag         -1.092436   -1.731819   -1.907701
  Ag          0.808834    0.353078   -2.658564
  Ag          1.227211    1.675662    1.900966
  Ag         -0.811264   -0.276573    2.672741
  Ag         -2.703885   -0.619209    0.399365
  Ag         -1.880429    1.220633   -1.754722
  Ag          0.554780    2.639815   -0.971021
  Ag         -1.741038    2.002040    1.075940
  Ag          3.400533   -0.800311   -3.133964
  Ag          1.473726    0.267124    4.485488
  Ag          0.047935   -4.453137   -1.472193
  Ag         -4.239409   -1.175976   -2.046660
  Ag          0.023685    4.444217    1.411872
  Ag          3.005094    2.608450   -2.695903
  Ag         -4.375622    1.853660   -0.238963
  Ag          0.711940   -3.022764    3.665267
  P         2.067647    5.704750   -1.315581
  P        -3.606685    4.912694    1.333262
  P         1.618420    3.762738    4.623399
  P        -1.420719   -1.261719    5.992088
  P        -4.626598    1.934606   -3.832937
  P         6.040284    0.778846   -1.508551
  P         4.129135   -1.909970    4.293129
  P        -6.137150   -0.840555    1.051504
  P         2.075709    1.331561   -5.795442
  P         3.110875   -4.438141   -2.834793
  P        -2.864711   -4.270715   -3.384807
  P        -0.317428   -5.917793    1.707995
  S         0.095891    5.208861   -0.990286
  S         3.527732    4.378860   -0.958190
  S        -2.189120    4.086349    2.574472
  S        -3.800821    4.319536   -0.569746
  S         2.172368    3.975427    2.652067
  S         0.255270    2.404016    5.177564
  S        -2.538547   -0.971914    4.354619
  S         0.561797   -1.769022    5.876762
  S        -2.647702    1.742722   -4.078927
  S        -5.635015    0.924377   -2.362641
  S         5.083035    1.092922   -3.297226
  S         5.102196    1.038876    0.240590
  S         3.991971    0.090361    4.292809
  S         3.158487   -3.040658    2.878221
  S        -5.562442    0.921083    1.810818
  S        -4.765162   -2.165734    0.278114
  S         1.691458    3.038204   -4.812295
  S         1.589520   -0.486677   -4.981819
  S         1.312895   -4.493517   -3.705208
  S         3.721351   -2.829803   -1.685993
  S        -2.469928   -5.013844   -1.574977
  S        -2.778976   -2.242507   -3.765593
  S         1.220860   -5.727624    0.454223
  S        -1.182862   -4.274520    2.613818
   H        -5.266020    1.623356   -5.063527
   H        -5.002649    3.295507   -3.667393
   H         1.418368    1.390709   -7.053603
   H        -4.151478   -4.707031   -3.801409
   H        -2.035876   -4.841747   -4.388062
   H         4.116812   -4.645659   -3.819566
   H         3.321171   -5.560650   -1.987690
   H        -1.416395   -6.594869    1.112373
   H         0.031047   -6.816920    2.751936
   H         5.500473   -2.265501    4.187248
   H         3.806207   -2.450609    5.568461
   H         1.203891    5.037755    5.094273
   H         2.845519    3.594163    5.320148
   H        -1.463434   -0.131503    6.853417
   H        -2.050145   -2.244353    6.803557
   H        -4.824629    4.780521    2.053683
   H        -3.427192    6.322250    1.348041
   H         2.339771    6.892377   -0.584020
   H        -7.157851   -0.681701    0.073808
   H        -6.834150   -1.560783    2.058165
   H         2.094852    6.190625   -2.650973
   H         3.436601    1.263523   -6.203186
   H         7.200609    1.600216   -1.532527
   H         6.623132   -0.514414   -1.602229
81
PdAg20_C3_IIIb_S
  Ag          -0.000299   -0.000029   -0.010028
  Ag          -1.515711    0.699076   -2.327559
  Ag          -2.520351    1.146804    0.445977
  Ag          -0.265402    2.728424   -0.552964
  Ag           1.399690    0.969408   -2.302825
  Ag           0.175744   -1.690715   -2.305074
  Ag          -2.225097   -1.600391   -0.555962
  Ag          -0.195916    1.745067    2.183143
  Ag           2.245257    1.607850    0.486318
  Ag           2.503404   -1.133194   -0.516622
  Ag           0.261809   -2.750097    0.482364
  Ag          -1.436042   -1.015013    2.181177
  Ag           1.574051   -0.708983    2.206393
  Ag          -4.492153   -0.189999   -1.768475
  Ag           1.404531    4.235818    1.702439
  Pd           0.040646   -0.014900   -4.614196
  Ag           2.428751   -3.816783   -1.697083
  Ag          -0.040554    0.014578    4.650844
  Ag          -4.387739   -0.880147    1.668908
  Ag           2.939119   -3.338019    1.738899
  Ag           2.108884    3.990177   -1.723667
  P         -3.453140   -1.100014    5.017627
  P          2.625934   -2.379469    5.073636
  P          0.695822    3.526021    5.039006
  P          4.880580    3.991219    0.404197
  P          1.011802   -6.224003    0.403703
  P         -5.901859    2.235087    0.317773
  P         -0.515680    6.184487   -0.470646
  P          5.620554   -2.643696   -0.389152
  P         -5.093389   -3.544559   -0.478494
  P         -3.338249    0.412622   -5.100086
  P          1.364809   -3.160761   -5.047340
  P          2.108089    2.700122   -5.059023
  S         -1.628100   -1.959025    4.631410
  S         -4.159582    0.370271    3.847059
  S          2.462539   -0.374080    4.661994
  S          1.718191   -3.739610    3.908625
  S         -0.954616    2.376531    4.623531
  S          2.339925    3.407169    3.892808
  S          4.667090    2.079196    0.960047
  S          3.265188    5.233268    0.149730
  S         -0.546353   -5.084969    0.937621
  S          2.898265   -5.444495    0.179618
  S         -6.165753    0.212200    0.083443
  S         -4.144598    3.014004    0.879530
  S         -0.739578    5.529356    1.415913
  S         -0.308036    4.859446   -2.022709
  S          5.135879   -2.127277    1.491431
  S          4.393680   -2.156267   -1.959200
  S         -4.433419   -3.387396    1.413072
  S         -4.033891   -2.721444   -2.030189
  S         -2.074447   -1.138085   -5.000625
  S         -3.750462    1.529239   -3.407208
  S          2.075069   -1.289918   -4.963537
  S          0.585258   -4.054506   -3.351510
  S          0.132132    2.379570   -4.992988
  S          3.253669    2.492828   -3.348149
   H          0.744798   -6.936386   -0.797131
   H          1.142037   -7.296269    1.328236
   H         -5.229573   -4.925496   -0.782654
   H          2.349969   -4.055938   -5.556268
   H          0.329572   -3.303149   -6.011090
   H         -4.597451    0.008534   -5.631153
   H         -2.928164    1.383565   -6.053966
   H          2.759928    1.863570   -6.005667
   H          2.395515    3.994853   -5.580462
   H         -1.638460    6.993886   -0.790472
   H          0.540224    7.132353   -0.567028
   H          1.071540    3.284599    6.388062
   H          0.202991    4.856463    5.124134
   H          5.736102    4.651100    1.328388
   H          5.641943    4.100818   -0.791253
   H          4.022979   -2.618779    5.179494
   H          2.208227   -2.588506    6.415744
   H         -3.446641   -0.638933    6.361791
   H          5.914558   -4.031890   -0.484773
   H          6.887842   -2.075503   -0.687785
   H         -4.359882   -2.191063    5.104990
   H         -6.441197   -3.105565   -0.594180
   H         -6.909145    2.655104    1.229060
   H         -6.368226    2.826096   -0.888042
81
PdAg20_C3_IIId_S
  Ag        -0.012016   -0.012709   -0.048510
  Ag         1.093512   -1.099129    2.316481
  Ag         2.810756   -0.559723   -0.033170
  Ag         1.663625    1.714899    1.388462
  Ag        -1.012852    0.921144    2.417187
  Ag        -1.563164   -1.784686    1.507057
  Ag         0.773605   -2.719989   -0.124781
  Ag         1.653118    1.738132   -1.461658
  Ag        -0.762903    2.703147   -0.004747
  Ag        -2.764331    0.529628    0.026362
  Ag        -1.635132   -1.779246   -1.501800
  Ag         1.077463   -1.115967   -2.411482
  Ag        -1.227496    1.013153   -2.343513
  Pd         3.092424   -3.121839    1.436638
  Ag         1.634474    4.464167   -0.178118
  Ag        -0.991901   -1.255508    4.429354
  Ag        -4.521186   -1.816373    0.353567
  Ag         1.009623    1.159198   -4.401861
  Ag         3.445551   -2.911563   -1.640127
  Ag        -3.914238   -0.212047   -2.706873
  Ag         0.246312    3.773644    2.958577
  P         3.153378   -1.712524   -4.989040
  P        -2.433835    1.109617   -5.588470
  P         2.410378    4.410195   -3.568347
  P        -1.426736    6.109311    0.782246
  P        -4.339668   -3.769480   -2.673010
  P         5.984255   -1.375397    0.746290
  P         3.847398    4.188139    2.495069
  P        -6.107976    1.337234   -0.515476
  P         2.100007   -5.921588   -0.659453
  P         1.937410   -3.154952    4.866476
  P        -3.919974   -2.989568    3.736041
  P        -1.331688    1.981369    5.692663
  S         1.137194   -1.275907   -5.010027
  S         4.263379   -1.233325   -3.394805
  S        -1.201732    2.385681   -4.548472
  S        -2.792657   -0.747346   -4.923767
  S         3.009726    2.442197   -3.551935
  S         0.818028    5.019497   -2.512145
  S        -2.505241    4.508330    0.255823
  S         0.431498    5.928565    1.633237
  S        -2.458336   -4.077483   -2.062508
  S        -5.462135   -2.203373   -1.969709
  S         5.193006   -3.202800    0.254485
  S         5.164585    0.338283    0.081986
  S         4.039423    4.144306    0.498937
  S         2.602851    2.878547    3.479180
  S        -5.090723    1.960650   -2.127525
  S        -5.124614    0.567693    1.116449
  S         2.291842   -5.023167   -2.447172
  S         1.408281   -4.905627    0.992215
  S         0.007028   -3.576744    4.471642
  S         3.086889   -2.023328    3.586488
  S        -3.564542   -1.154933    4.444031
  S        -3.421233   -3.523413    1.804475
  S         0.119059    0.610759    5.782151
  S        -1.879485    2.850611    3.903596
   H        -5.092255   -4.951859   -2.437779
   H        -4.422742   -3.669770   -4.088711
   H         1.259189   -7.054606   -0.839337
   H        -5.299158   -3.290954    3.896601
   H        -3.314890   -3.994872    4.537337
   H         2.602979   -4.393436    5.072384
   H         2.073493   -2.553692    6.149957
   H        -2.555799    1.499719    6.231016
   H        -1.029374    3.041340    6.589369
   H         5.132833    3.996602    3.067634
   H         3.530947    5.493792    2.961701
   H         2.222706    4.795955   -4.922856
   H         3.579006    5.144002   -3.228771
   H        -1.241082    6.993851   -0.315225
   H        -2.197903    6.922275    1.656816
   H        -3.636520    1.842812   -5.777188
   H        -1.948552    1.023648   -6.921179
   H         3.728332   -1.139645   -6.156222
   H        -7.130318    0.413731   -0.868553
   H        -6.879112    2.424559   -0.024829
   H         3.214628   -3.097832   -5.299707
   H         3.315779   -6.550317   -0.271251
   H         7.355520   -1.373783    0.359735
   H         6.100605   -1.363136    2.163643
81
PdAg20_C3_IIa_S
   Ag         -0.016390    0.020024   -0.060852
   Ag          0.419052   -1.968071    1.914974
   Ag          1.697712   -2.094586   -0.756349
   Pd           2.484639   -0.058747    1.171830
   Ag          0.142089    0.775871    2.669359
   Ag         -2.176955   -0.645999    1.606845
   Ag         -1.251915   -2.441296   -0.570461
   Ag          2.314459    0.611863   -1.550587
   Ag          1.335352    2.442868    0.520651
   Ag         -1.646136    2.148036    0.698724
   Ag         -2.550819    0.141273   -1.294908
   Ag         -0.182335   -0.865078   -2.695861
   Ag         -0.388740    2.108718   -1.857161
   Ag          0.126181   -4.817294    0.478847
   Ag          4.269817    2.141366    0.109197
   Ag         -1.232384   -1.290673    4.323996
   Ag         -4.483988    1.463993    1.052807
   Ag          1.221924    1.309891   -4.307951
   Ag          0.311486   -3.778103   -2.830989
   Ag         -3.214683    2.986018   -1.803913
   Ag          2.985379    1.833055    3.234794
   P          0.806235   -1.993941   -5.809348
   P         -1.450442    3.789441   -4.717503
   P          4.564644    2.437729   -3.363104
   P          3.175980    5.146183    1.820745
   P         -5.955274    0.638732   -2.127891
   P          3.194007   -5.267882   -1.341350
   P          5.893213   -0.093224    2.029245
   P         -3.609701    4.998863    1.009861
   P         -2.612221   -5.375034   -1.845977
   P         -0.296429   -4.618801    4.071182
   P         -4.622235   -0.565094    4.063696
   P          0.832283    0.899302    6.060743
   S         -0.376137   -0.407910   -5.239433
   S          2.024252   -2.901209   -4.504440
   S          0.384761    3.633108   -3.792641
   S         -2.943262    2.523775   -4.301918
   S          3.601114    0.669809   -3.799604
   S          3.877392    3.652665   -1.929684
   S          1.251839    4.788417    1.362132
   S          4.497760    3.655009    2.276908
   S         -4.718949   -0.930026   -2.027929
   S         -5.643884    2.341194   -1.023824
   S          1.242195   -5.868052   -1.543857
   S          3.678410   -3.578655   -0.383895
   S          6.069715    0.342943    0.084698
   S          4.060569   -0.522705    2.884644
   S         -2.585362    5.190607   -0.702240
   S         -3.279519    3.401989    2.262336
   S         -2.125849   -4.227928   -3.416624
   S         -2.419981   -4.667891    0.073866
   S         -2.065040   -3.693800    3.961677
   S          1.189457   -4.295583    2.677301
   S         -3.087781    0.381742    4.924903
   S         -4.718594   -0.832183    2.020753
   S          0.938181   -1.056068    5.641760
   S          0.906910    2.330272    4.585725
    H         -7.277820    0.205474   -1.838543
    H         -6.107876    1.096989   -3.465093
    H         -3.971110   -5.766850   -1.980042
    H         -5.834402    0.065991    4.452467
    H         -4.803850   -1.871900    4.592384
    H         -0.512542   -6.022129    4.121093
    H          0.343967   -4.388519    5.318829
    H         -0.338562    1.211957    6.803532
    H          1.850597    1.215837    6.999738
    H          6.720338   -1.209834    2.331385
    H          6.497278    0.907515    2.841757
    H          4.683528    3.172502   -4.573975
    H          5.914047    2.054849   -3.134780
    H          3.805867    5.901797    0.794289
    H          3.203987    6.076899    2.894841
    H         -1.830188    5.143100   -4.509231
    H         -1.222206    3.777952   -6.119851
    H          1.573078   -1.577055   -6.930602
    H         -5.012947    5.082036    0.793205
    H         -3.386787    6.158563    1.799395
    H         -0.097060   -2.908993   -6.414676
    H         -1.957828   -6.636808   -1.898578
    H          3.723433   -5.302461   -2.660562
    H          3.893706   -6.349232   -0.740124
81
PdAg20_C3_IIIa_S
  Ag          -0.001102    0.000375   -0.056190
  Ag          -1.325918    0.909338    2.247073
  Ag          -2.314676    1.565354   -0.543167
  Ag          -2.477668   -1.218317    0.468822
  Ag          -0.042495   -1.686768    2.188660
  Ag           1.562974    0.723520    2.161588
  Ag           0.205931    2.761300    0.421299
  Ag          -1.625922   -0.785074   -2.217802
  Ag          -0.221678   -2.765633   -0.639512
  Ag           2.308635   -1.553122    0.325631
  Ag           2.482154    1.215021   -0.686068
  Ag           0.019892    1.771791   -2.245397
  Ag           1.410179   -0.931956   -2.307958
  Ag          -2.092751    3.936729    1.871059
  Ag          -3.050705   -3.372131   -1.631607
  Ag           0.135604   -0.037842    4.632489
  Ag           4.544546   -0.129885    1.647814
  Pd          -0.131891    0.036611   -4.543547
  Ag          -1.483139    4.303768   -1.616472
  Ag           4.383289   -0.890184   -1.828035
  Ag          -2.294338   -3.849189    1.815093
  P          -1.098012    3.477957   -4.996448
  P           3.307760   -0.856828   -5.157986
  P          -2.658982   -2.498239   -4.998095
  P          -1.055170   -6.175702   -0.639247
  P           5.850616    2.200132   -0.770325
  P          -4.853044    3.988185   -0.444573
  P          -5.560410   -2.733835    0.702667
  P           5.167913   -3.470504    0.380261
  P           0.440701    6.192418    0.595103
  P          -2.143963    2.516878    5.211012
  P           3.509491    0.669502    5.032887
  P          -0.914976   -3.308546    5.128242
  S           0.580237    2.339308   -4.680573
  S          -2.633177    3.483649   -3.682121
  S           1.499055   -1.732879   -4.740444
  S           4.146435    0.487141   -3.902995
  S          -2.487207   -0.489337   -4.612704
  S          -1.853807   -3.884227   -3.767198
  S           0.623219   -5.109649   -0.389070
  S          -2.884964   -5.477237   -0.032080
  S           4.098795    3.108911   -0.421622
  S           6.181213    0.244896   -0.248144
  S          -3.306135    5.233772    0.065833
  S          -4.752135    2.005317   -0.172025
  S          -5.253512   -2.213273   -1.209094
  S          -4.215417   -2.177700    2.154002
  S           4.495850   -3.391648   -1.507152
  S           4.068379   -2.640774    1.905716
  S           0.636734    5.641875   -1.322794
  S           0.327756    4.769570    2.073994
  S          -0.151553    2.427401    5.318917
  S          -3.148323    2.283573    3.422067
  S           2.446846   -1.011590    5.215777
  S           3.719042    1.631851    3.218171
  S          -1.829132   -1.545090    5.335729
  S          -0.278700   -3.994580    3.287811
   H           6.878898    2.971100   -0.163643
   H           6.215791    2.280494   -2.141672
   H           1.538274    7.025466    0.940437
   H           4.823311    0.445639    5.525126
   H           3.050251    1.686423    5.913169
   H          -2.584868    3.749127    5.763962
   H          -2.765422    1.580982    6.081693
   H           0.238248   -3.408986    5.952753
   H          -1.740143   -4.327505    5.675355
   H          -6.816489   -2.215034    1.116581
   H          -5.783123   -4.131794    0.840059
   H          -2.137320   -2.755976   -6.294434
   H          -4.043308   -2.763221   -5.202406
   H          -1.237543   -6.549207   -1.998321
   H          -0.870903   -7.443972   -0.024937
   H           4.223918   -1.910812   -5.437309
   H           3.221992   -0.225980   -6.428219
   H          -1.647977    3.131509   -6.259898
   H           6.494954   -2.971034    0.490233
   H           5.359081   -4.832606    0.735526
   H          -0.656025    4.808664   -5.245842
   H          -0.650183    7.086018    0.779395
   H          -5.156187    4.313507   -1.794374
   H          -6.011300    4.469843    0.223365
81
PdAg20_C3_IIIc_S
  Ag         -0.032132   -0.006620    0.035735
  Ag          2.764325   -0.009617   -0.224007
  Ag          1.429760   -1.496046    2.013876
  Ag          1.113997   -2.416530   -0.776652
  Ag          0.981047   -0.006829   -2.594971
  Ag          1.217864    2.338128   -0.827175
  Ag          1.444456    1.455310    1.991233
  Ag         -1.144119   -2.407801    0.958754
  Ag         -1.486692   -1.481311   -1.882475
  Ag         -1.464434    1.462469   -1.883126
  Ag         -1.189940    2.387824    0.965392
  Ag         -0.952790    0.072448    2.743828
  Ag         -2.801640    0.069012    0.263840
  Ag          4.137325    0.353709    2.519072
  Ag         -1.218093   -4.415310   -1.282442
  Ag          3.477244    1.580448   -2.649446
  Ag         -1.029336    4.379788   -1.760141
  Ag         -3.520288   -1.583720    2.667469
  Pd          1.291665   -0.068570    4.509507
  Ag         -3.841136    2.775390   -0.428508
  Ag          0.821391   -2.914657   -3.677971
  P         -1.815473   -0.937101    5.764063
  P         -6.015382    0.718495    1.367123
  P         -3.498847   -4.949995    1.290478
  P         -2.627588   -3.621174   -4.507937
  P         -2.519838    5.650276    1.273948
  P          3.667710   -2.758695    4.221013
  P          2.012945   -5.653414   -1.577387
  P         -3.730736    3.169513   -3.876862
  P          2.893812    3.091689    4.413217
  P          6.097931    0.910064   -0.485454
  P          2.349768    4.836775   -2.963031
  P          3.071190   -0.619039   -5.329878
  S         -2.997452    0.101809    4.428903
  S         -0.142764   -1.869898    5.141070
  S         -5.107490   -1.025281    0.766849
  S         -4.935346    2.347481    1.817401
  S         -2.427630   -3.868540    2.670979
  S         -3.654841   -4.324788   -0.609600
  S         -2.969116   -1.743071   -3.914167
  S         -0.982770   -4.678985   -3.881077
  S         -1.064844    4.593294    2.152887
  S         -3.118699    5.283034   -0.655682
  S          3.683571   -0.763897    4.704678
  S          3.039859   -3.391794    2.420299
  S          0.601671   -5.753419   -0.153733
  S          2.737510   -3.837108   -2.205380
  S         -4.758697    1.960544   -2.647306
  S         -1.680750    3.115634   -3.906567
  S          1.038221    2.316842    4.689593
  S          3.737198    2.886884    2.562920
  S          5.107661    2.585042   -0.965068
  S          5.158052   -0.664414    0.447868
  S          2.268795    3.246277   -4.172549
  S          1.344991    4.878955   -1.161897
  S          4.316185   -0.567374   -3.764572
  S          1.043803   -0.839525   -5.070878
   H         -2.188540    7.030987    1.338945
   H         -3.719650    5.622724    2.036034
   H          2.871865    4.484207    4.705900
   H          1.941743    5.988553   -3.687957
   H          3.686991    5.176217   -2.622482
   H          7.220002    1.263088    0.311205
   H          6.730813    0.334110   -1.620627
   H          3.199668    0.536266   -6.147800
   H          3.499814   -1.640630   -6.219744
   H          3.142199   -6.393466   -1.136226
   H          1.639996   -6.387612   -2.737042
   H         -4.808863   -5.141401    1.806623
   H         -2.974546   -6.268667    1.369760
   H         -3.732256   -4.466917   -4.214349
   H         -2.619476   -3.673511   -5.928526
   H         -6.979371    0.990352    0.358762
   H         -6.850665    0.417361    2.476397
   H         -2.654779   -1.866345    6.444616
   H         -4.128536    4.526509   -3.724172
   H         -4.149236    2.910927   -5.209519
   H         -1.548070    0.002277    6.795942
   H          3.805647    2.622985    5.400134
   H          2.933850   -3.382048    5.267601
   H          4.968589   -3.291858    4.442819
81
PtAg20_T_I_S
  Pt          0.000000    0.000000    0.000000
  Ag          1.438891    2.400594   -0.018264
  Ag          0.018264   -1.438891    2.400594
  Ag         -0.018264    1.438891    2.400594
  Ag          2.400594    0.018264   -1.438891
  Ag          2.400594   -0.018264    1.438891
  Ag         -1.438891    2.400594    0.018264
  Ag         -1.438891   -2.400594   -0.018264
  Ag          0.018264    1.438891   -2.400594
  Ag         -0.018264   -1.438891   -2.400594
  Ag         -2.400594    0.018264    1.438891
  Ag         -2.400594   -0.018264   -1.438891
  Ag          1.438891   -2.400594    0.018264
  Ag          2.710143    2.710143    2.710143
  S          2.473026    4.552008    0.989303
  S          0.989303    2.473026    4.552008
  S          4.552008    0.989303    2.473026
  Ag          2.713347    2.713347   -2.713347
  S          4.759628    2.968473   -1.199594
  S          1.199594    4.759628   -2.968473
  S          2.968473    1.199594   -4.759628
  S          2.968473   -1.199594    4.759628
  Ag          2.713347   -2.713347    2.713347
  S         -2.968473    1.199594    4.759628
  Ag         -2.713347    2.713347    2.713347
  Ag         -2.710143   -2.710143    2.710143
  S         -0.989303   -2.473026    4.552008
  P          4.195365    4.567394   -0.136220
  P          0.136220    4.195365   -4.567394
  S         -0.989303    2.473026   -4.552008
  S          4.552008   -0.989303   -2.473026
  P          4.567394    0.136220   -4.195365
  P          4.195365   -4.567394    0.136220
  S          4.759628   -2.968473    1.199594
  Ag          2.710143   -2.710143   -2.710143
  P         -0.136220    4.195365    4.567394
  S         -1.199594    4.759628    2.968473
  S         -2.473026    4.552008   -0.989303
  P         -4.195365    4.567394    0.136220
  Ag         -2.710143    2.710143   -2.710143
  P         -4.567394    0.136220    4.195365
  S         -4.552008   -0.989303    2.473026
  P          4.567394   -0.136220    4.195365
  P          0.136220   -4.195365    4.567394
  S          2.473026   -4.552008   -0.989303
  P         -4.195365   -4.567394   -0.136220
  S         -2.473026   -4.552008    0.989303
  S         -4.759628   -2.968473   -1.199594
  Ag         -2.713347   -2.713347   -2.713347
  S         -4.759628    2.968473    1.199594
  S          1.199594   -4.759628    2.968473
  S         -1.199594   -4.759628   -2.968473
  P         -0.136220   -4.195365   -4.567394
  S          0.989303   -2.473026   -4.552008
  S         -2.968473   -1.199594   -4.759628
  P         -4.567394   -0.136220   -4.195365
  S         -4.552008    0.989303   -2.473026
   H         0.951144    4.066897   -5.725129
   H        -0.717648    5.265469   -4.947881
   H         4.066897    5.725129   -0.951144
   H         5.265469    4.947881    0.717648
   H         5.725129    0.951144   -4.066897
   H         4.947881   -0.717648   -5.265469
   H        -0.951144   -4.066897   -5.725129
   H         0.717648   -5.265469   -4.947881
   H        -4.947881    0.717648   -5.265469
   H         4.066897   -5.725129    0.951144
   H         5.265469   -4.947881   -0.717648
   H         0.951144   -4.066897    5.725129
   H        -0.717648   -5.265469    4.947881
   H         5.725129   -0.951144    4.066897
   H         4.947881    0.717648    5.265469
   H        -4.066897   -5.725129   -0.951144
   H        -5.265469   -4.947881    0.717648
   H        -4.947881   -0.717648    5.265469
   H        -5.725129    0.951144    4.066897
   H        -0.951144    4.066897    5.725129
   H         0.717648    5.265469    4.947881
   H        -4.066897    5.725129    0.951144
   H        -5.265469    4.947881   -0.717648
   H        -5.725129   -0.951144   -4.066897
81
PtAg20_T_II_S
  Ag         -0.086309   -0.005560    0.034198
  Pt          2.608139    0.379183   -0.628906
  Ag         -1.875535    1.886652   -1.033468
  Ag          0.423942    0.950623   -2.585231
  Ag          1.744224    0.974103    1.985764
  Ag          0.775853    2.664541   -0.113261
  Ag          1.173211   -1.725822   -1.860483
  Ag         -2.758320   -0.427455    0.780286
  Ag          1.884704   -1.775422    1.041099
  Ag         -0.535391   -1.058922    2.565406
  Ag         -1.668837   -0.982143   -2.067622
  Ag         -0.967107   -2.652015    0.190405
  Ag         -1.254350    1.830734    1.799557
  Ag          2.743035    2.839917   -2.325364
  S          4.407706    0.952851   -1.996237
  S          1.132495    2.769859   -4.297609
  S          2.413439    4.641955   -0.575828
  Ag          4.410019   -0.357004    1.594193
  S          5.677553    1.868925    1.223056
  S          5.283250   -2.480245    0.387578
  S          3.838507   -0.817526    4.084097
  S         -0.814486    5.447966   -1.786651
  Ag         -1.569698    4.433740    0.435623
  S         -2.094964    0.138620   -5.368172
  Ag         -0.090890   -1.242612   -4.555028
  Ag         -4.408435    0.314975   -1.644353
  S         -3.843896    2.593317   -2.573432
  P          5.964790    1.510451   -0.712919
  P          4.539779   -3.912009    1.556267
  S          2.502230   -4.131579    1.843698
  S          2.242344    2.336632    4.104233
  P          3.717180    1.054725    4.765976
  P         -1.612371    4.509058    3.979457
  S         -0.350550    5.158885    2.569926
  Ag          0.019536    1.221680    4.496886
  P          1.874997    1.459857   -5.696976
  S          2.223479   -0.465686   -5.264227
  S          2.573588   -3.785579   -2.581405
  P          1.357743   -4.428528   -4.112554
  Ag          1.431420   -4.394659   -0.424178
  P         -3.593982   -1.118726   -4.950186
  S         -3.960942   -1.750262   -3.023978
  P          1.048436    5.997728   -1.298880
  P         -4.630470    3.990441   -1.278745
  S         -2.120265    2.517889    4.139567
  P         -5.952381   -1.834377    0.946784
  S         -5.310548    0.106361    0.704175
  S         -4.715408   -3.388675    0.709193
  Ag         -2.902455   -2.851296    2.443603
  S         -0.515145   -3.754383   -4.326749
  S         -4.106861    4.048492    0.650988
  S         -3.596999   -1.348165    4.406602
  P         -2.056395   -1.643759    5.645350
  S         -0.111274   -1.229192    5.093658
  S         -1.290204   -4.761170    3.011862
  P         -1.461832   -5.885071    1.364674
  S         -0.998250   -5.142086   -0.498537
   H         5.052330   -3.850020    2.881098
   H         5.029688   -5.176440    1.130815
   H         6.933375    0.490393   -0.929067
   H         6.605406    2.619733   -1.332442
   H         4.919798    1.781079    4.549652
   H         3.653701    1.036359    6.185816
   H        -1.995688   -2.988197    6.103086
   H        -2.305043   -0.948849    6.859310
   H        -0.711124   -7.077679    1.546495
   H        -2.865915    5.176836    3.920343
   H        -1.134460    4.929323    5.249803
   H        -4.389002    5.230927   -1.929601
   H        -6.045870    3.901831   -1.365511
   H         1.047467    7.048064   -0.340688
   H         1.636203    6.646729   -2.417684
   H        -6.561537   -1.834704    2.231249
   H        -7.081951   -2.021628    0.105397
   H        -4.803853   -0.574726   -5.459024
   H        -3.496848   -2.325241   -5.695590
   H         0.995058    1.598354   -6.804986
   H         3.069783    2.020779   -6.223224
   H         2.134109   -4.207561   -5.282631
   H         1.321472   -5.848075   -4.068678
   H        -2.776092   -6.406182    1.216650
81
PtAg20_T_IIIa_S
Ag          0.000000   -0.000000   -0.084057
Ag         -1.371138    1.081423    2.145472
Ag          2.206116   -1.650943    0.549083
Ag         -0.250971   -1.728152    2.145472
Ag          0.326701    2.736023    0.549083
Ag          1.622109    0.646729    2.145472
Ag         -2.532816   -1.085081    0.549083
Ag          1.379925   -0.940885   -2.339329
Ag         -2.180803    1.709121   -0.548637
Ag          0.124868    1.665493   -2.339329
Ag         -0.389741   -2.743192   -0.548637
Ag         -1.504793   -0.724607   -2.339329
Ag          2.570544    1.034070   -0.548637
Pt         -0.000000    0.000000    4.454197
S         -2.180766    0.951870    4.593363
S          0.266040   -2.364533    4.593363
S          1.914726    1.412664    4.593363
Ag         -2.325591    3.839472    1.500879
S         -1.072217    4.223615    3.651771
S         -4.725904    2.969254    1.467086
S         -1.727236    5.435362   -0.436968
S          4.193867   -1.183240    3.651771
Ag          4.487876    0.094285    1.500879
S         -0.208497   -5.577380    1.467086
Ag         -2.162285   -3.933757    1.500879
Ag          2.260627   -3.765687   -1.651263
S          3.476326   -3.903874    0.551738
P         -2.028786    2.990101    4.930094
P         -5.233359    3.312614   -0.437185
S         -4.223548    2.415695   -1.995282
S          1.642691    4.962524    0.551738
P         -0.000000    6.171853    0.253977
P          5.485487    2.875914   -0.437185
S          4.934401    2.608126    1.467086
Ag          2.130867    3.840604   -1.651263
P         -1.575110   -3.252031    4.930094
S         -3.121650   -3.040375    3.651771
S         -5.119018   -1.058650    0.551738
P         -5.344982   -3.085927    0.253977
Ag         -4.391494   -0.074917   -1.651263
P         -0.252129   -6.188529   -0.437185
S          0.019720   -4.865547   -1.995282
P          3.603897    0.261930    4.930094
P          5.344982   -3.085927    0.253977
S          4.203827    2.449852   -1.995282
P          2.179604   -2.734665   -5.210281
S          3.234718   -2.323372   -3.487611
S          0.195054   -2.506144   -5.308970
Ag          0.000000   -0.000000   -4.791412
S         -3.843544   -4.213512   -0.436968
S          5.570780   -1.221851   -0.436968
S          2.072857    1.421993   -5.308970
P          1.278488    3.254925   -5.210281
S          0.394740    3.963034   -3.487611
S         -2.267911    1.084150   -5.308970
P         -3.458091   -0.520260   -5.210281
S         -3.629458   -1.639662   -3.487611
 H        -5.194824    4.696945   -0.757528
 H        -6.615160    3.027277   -0.605000
 H        -3.358976    3.439612    5.171271
 H        -1.435753    3.181350    6.207013
 H        -0.167983    6.836861    1.498538
 H         0.410973    7.243461   -0.583719
 H         0.289842    3.457003   -6.211380
 H         2.263797    4.202006   -5.598715
 H        -4.770942   -0.140497   -5.598715
 H         6.665086    2.150376   -0.757528
 H         5.929279    4.215258   -0.605000
 H         6.004887   -3.272953    1.498538
 H         6.067535   -3.977643   -0.583719
 H         4.658279    1.189152    5.171271
 H         3.473007   -0.347276    6.207013
 H         2.848932   -1.979512   -6.211380
 H         2.507145   -4.061508   -5.598715
 H         0.685881   -7.242535   -0.605000
 H        -1.470262   -6.847322   -0.757528
 H        -1.299303   -4.628764    5.171271
 H        -2.037253   -2.834074    6.207013
 H        -5.836903   -3.563908    1.498538
 H        -6.478507   -3.265818   -0.583719
 H        -3.138774   -1.477491   -6.211380
81
PtAg20_T_IIIb_S
 Ag         0.084992   -0.000041   -0.000108
 Ag         2.339991    1.331631   -1.009793
 Ag        -2.143416    1.556334    0.796119
 Ag        -0.547870    2.271493   -1.559771
 Ag         2.343230    0.203666    1.653971
 Ag         0.550931    2.474047    1.248303
 Ag         0.543511   -0.155299   -2.768278
 Ag        -2.144860   -1.462927    0.953632
 Ag         2.338974   -1.538982   -0.654735
 Ag         0.548813   -2.319188    1.517437
 Ag        -2.148185   -0.090053   -1.740043
 Ag        -0.549734   -2.486847   -1.185896
 Ag        -0.542675    0.216193    2.748163
 Ag         1.652184    4.291122   -0.934625
 S         3.486338    3.238547   -2.323127
 S        -0.552551    4.813730   -2.038342
 S         2.000806    4.614409    1.540244
 Ag         4.791094   -0.002271   -0.006831
 S         5.308657    2.433797    0.612978
 S         5.303248   -0.683711   -2.427519
 S         5.308543   -1.758240    1.792302
 S        -1.460732    5.215901    1.990339
 Ag        -1.494593    3.031514    3.312352
 S        -3.659168    2.464006   -3.586057
 Ag        -1.507767    1.352116   -4.277491
 Pt        -4.452383    0.002267    0.006689
 S        -4.591251    2.328281    0.508558
 P         5.208827    3.290323   -1.191782
 P         5.204567   -2.674922   -2.266244
 S         3.483645   -3.629284   -1.652073
 S         3.493655    0.385559    3.960192
 P         5.213506   -0.623257    3.436540
 P        -0.242936    1.205955    6.053667
 S         0.444505    2.756030    4.991492
 Ag         1.656852   -1.339897    4.180509
 P        -0.257138    4.639714   -4.070955
 S         0.428184    2.945309   -4.885053
 S         1.987695   -0.971910   -4.772120
 P         0.426535   -0.966661   -6.118997
 Ag         1.645606   -2.953497   -3.253380
 P        -4.937875    0.906370   -3.487811
 S        -4.597200   -0.725631   -2.259236
 P         0.443951    5.781490    2.222641
 P        -4.927170    2.578856    2.536844
 S        -0.544700   -0.640757    5.189098
 P        -4.932710   -3.477523    0.970646
 S        -4.591830   -1.597102    1.768844
 S        -3.656564   -4.340422   -0.332373
 Ag        -1.502180   -4.381673    0.971881
 S        -1.476104   -0.885878   -5.506578
 S        -3.648341    1.882038    3.933261
 S        -1.465108   -4.326881    3.524349
 P         0.438753   -4.815699    3.895874
 S         1.997643   -3.645871    3.223032
 S         0.431939   -5.702519   -0.109550
 P        -0.258621   -5.845300   -1.982078
 S        -0.558114   -4.172372   -3.148439
  H         6.208565   -3.185348   -1.399113
  H         5.588700   -3.253615   -3.505688
  H         6.210993    2.793363   -2.068812
  H         5.595069    4.652457   -1.073247
  H         6.217438    0.383007    3.442855
  H         5.600348   -1.407519    4.556340
  H         0.757666   -6.116369    3.419366
  H         0.606381   -4.984641    5.296690
  H         0.580202   -6.727209   -2.715286
  H        -1.484935    1.501186    6.677949
  H         0.599123    1.012133    7.181651
  H        -5.168077    3.971350    2.717220
  H        -6.203923    2.034956    2.841547
  H         0.766966    6.017854    3.586576
  H         0.610069    7.079607    1.669256
  H        -5.175041   -4.330257    2.085881
  H        -6.209780   -3.465989    0.347958
  H        -6.213406    1.442037   -3.164046
  H        -5.183563    0.367529   -4.783556
  H        -1.501124    5.032620   -4.634470
  H         0.583275    5.713883   -4.469508
  H         0.745955    0.095824   -7.007610
  H         0.590643   -2.095580   -6.966070
  H        -1.502388   -6.530456   -2.036976
81
PtAg20_C3_I_S
 Pt         0.000000    0.000000   -0.017500
 Ag         1.436890    0.908364    2.209194
 Ag         2.324286    1.496103   -0.528056
 Ag        -0.105558    2.737719    0.512025
 Ag        -1.505111    0.790201    2.209194
 Ag         0.068221   -1.698565    2.209194
 Ag         2.423713   -1.277444    0.512025
 Ag        -0.043006    1.731013   -2.205218
 Ag        -2.457806    1.264839   -0.528056
 Ag        -2.318155   -1.460275    0.512025
 Ag         0.133520   -2.760942   -0.528056
 Ag         1.520604   -0.828262   -2.205218
 Ag        -1.477598   -0.902750   -2.205218
 Ag         4.505048    0.379360    1.764126
 Ag        -1.937487    3.996585   -1.688695
 Ag         0.000000    0.000000    4.660846
 Ag        -1.923989   -4.091166    1.764126
 Ag         0.000000    0.000000   -4.683245
 Ag         4.429888   -0.320379   -1.688695
 Ag        -2.492400   -3.676206   -1.688695
 Ag        -2.581060    3.711806    1.764126
 P        3.583291   -0.579538   -5.026578
 P       -2.293540   -2.813452   -5.026578
 P       -1.289751    3.392990   -5.026578
 P       -5.286046    3.446618   -0.621607
 P       -0.341836   -6.301159   -0.621607
 P        5.627882    2.854541   -0.621607
 P       -0.314052    6.229999    0.356669
 P       -5.238312   -3.386976    0.356669
 P        5.552363   -2.843023    0.356669
 P        3.310958    0.809286    5.171815
 P       -0.954617   -3.272017    5.171815
 P       -2.356341    2.462731    5.171815
 S        1.892557   -1.679442   -4.629444
 S        4.107662    0.961356   -3.858958
 S       -2.400718   -0.799282   -4.629444
 S       -1.221272   -4.038018   -3.858958
 S        0.508161    2.478724   -4.629444
 S       -2.886390    3.076661   -3.858958
 S       -4.952731    1.481974   -0.449010
 S       -3.866357    4.833707   -0.106599
 S        1.192939   -5.030178   -0.449010
 S       -2.252935   -5.765217   -0.106599
 S        6.119291    0.931510   -0.106599
 S        3.759792    3.548204   -0.449010
 S        0.000000    5.619846   -1.526711
 S       -0.270147    4.888990    1.911405
 S       -4.866929   -2.809923   -1.526711
 S       -4.098916   -2.678449    1.911405
 S        4.866929   -2.809923   -1.526711
 S        4.369063   -2.210541    1.911405
 S        2.324568   -0.928503    5.222074
 S        3.459756    1.915634    3.439860
 S       -1.966391   -1.548883    5.222074
 S       -0.070890   -3.954054    3.439860
 S       -0.358177    2.477386    5.222074
 S       -3.388866    2.038420    3.439860
  H       -0.039568   -7.488153    0.099846
  H       -0.454404   -6.810080   -1.944541
  H        5.931163   -4.174451    0.676503
  H       -1.793525   -4.315572    5.647137
  H        0.095375   -3.297457    6.129468
  H        4.634157    0.604548    5.647137
  H        2.807994    1.731325    6.129468
  H       -2.903369    1.566132    6.129468
  H       -2.840633    3.711024    5.647137
  H        0.649599    7.223763    0.676503
  H       -1.520750    6.974702    0.469735
  H       -1.642421    3.089898   -6.369369
  H       -0.975477    4.775427   -5.127878
  H       -5.670500    3.798566   -1.944541
  H       -6.465147    3.778344    0.099846
  H       -3.647902   -3.232501   -5.127878
  H       -1.854720   -2.967327   -6.369369
  H        3.497141   -0.122571   -6.369369
  H       -5.279894   -4.804359    0.469735
  H       -6.580762   -3.049312    0.676503
  H        4.623379   -1.542925   -5.127878
  H        6.800644   -2.170343    0.469735
  H        6.124904    3.011514   -1.944541
  H        6.504715    3.709810    0.099846
81
PtAg20_C3_IIb_S
 Ag         -0.142073    0.026524   -0.009811
 Pt          2.638247   -0.023119   -0.381622
 Ag          1.297256    2.449687    0.413840
 Ag          1.525675    0.188361    2.270757
 Ag          1.354426   -2.292968    0.707501
 Ag          0.994521   -1.554097   -2.072533
 Ag          0.850050    1.347705   -2.282895
 Ag         -0.955426    1.638680    2.124459
 Ag         -1.052281   -1.275409    2.305612
 Ag         -1.446033   -2.388969   -0.436108
 Ag         -1.724371   -0.126559   -2.303713
 Ag         -1.373865    2.410465   -0.878871
 Ag         -2.904866   -0.063412    0.386706
 Ag          3.482691    2.423957   -1.895404
 Ag         -0.411354    0.322435    4.707108
 Ag          3.613006   -2.697610   -1.131456
 Ag         -1.390268   -3.366407   -3.211494
 Ag         -3.614191    2.792801    1.136295
 Ag          0.664169    4.424289   -1.746315
 Ag         -4.145118   -1.754832   -1.677521
 Ag          1.653720   -2.304531    3.847105
 P        -2.538945    5.631777   -0.887781
 P        -6.273740    0.571567   -0.087499
 P        -2.877843    2.821048    4.720339
 P        -1.576712   -3.052464    5.288732
 P        -3.476708   -1.160046   -5.166535
 P         3.655858    5.026705    0.424641
 P         2.911246    0.683983    5.500694
 P        -3.621241   -5.093865   -0.900959
 P         1.758956    3.520651   -4.924160
 P         5.944946   -0.366349   -1.348246
 P         2.100662   -4.197860   -3.922173
 P         3.542539   -4.675649    1.798360
 S        -3.529031    3.844032   -1.151422
 S        -0.726798    5.685043   -0.035370
 S        -5.065423    0.773083    1.566784
 S        -5.507983    0.391483   -1.928567
 S        -2.198464    3.733939    3.002701
 S        -2.916637    0.826530    4.888348
 S        -2.094570   -3.296455    3.367693
 S         0.093251   -2.002224    5.840021
 S        -2.012915    0.149988   -4.771517
 S        -3.739582   -2.855169   -4.046776
 S         3.261156    4.929176   -1.587396
 S         2.397817    4.252986    1.774883
 S         1.383621    1.976450    5.387698
 S         3.446347   -0.471520    3.887490
 S        -4.741972   -3.651707   -0.083070
 S        -1.586041   -4.866450   -1.126281
 S         0.051135    4.277946   -4.195701
 S         2.523229    1.752083   -4.217655
 S         5.210747   -1.511050   -2.800296
 S         4.745521    0.953582   -0.256590
 S         2.453177   -4.812065   -2.058103
 S         0.737068   -2.697945   -4.329242
 S         4.771645   -3.253209    1.143165
 S         1.573531   -4.271321    2.293142
  H        -3.358623   -1.570640   -6.522131
  H        -4.750496   -0.529203   -5.183496
  H         1.603367    3.347606   -6.325642
  H         1.727868   -5.310587   -4.723924
  H         3.285254   -3.764195   -4.576698
  H         7.025065    0.426524   -1.828352
  H         6.592938   -1.131040   -0.339047
  H         3.442161   -5.763525    0.888635
  H         4.110553   -5.313756    2.934112
  H         4.083949    1.403048    5.855836
  H         2.775434   -0.182513    6.620514
  H        -4.178788    3.326492    4.987492
  H        -2.124394    3.426146    5.762405
  H        -2.639473   -2.479311    6.039259
  H        -1.477223   -4.333406    5.896679
  H        -7.129387   -0.515664    0.237457
  H        -7.191239    1.656735   -0.086064
  H        -3.406704    6.501057   -0.172871
  H        -4.132495   -5.503944   -2.163251
  H        -3.785078   -6.283130   -0.141576
  H        -2.548299    6.230166   -2.176994
  H         2.809889    4.478105   -4.883900
  H         3.854615    6.402838    0.721731
  H         4.974890    4.522484    0.588809
81
PtAg20_C3_IIIb_S
 Ag          0.000000    0.000000   -0.083258
 Ag          1.686313   -0.208365    2.217343
 Ag          2.742021   -0.356823   -0.555308
 Ag          1.670649    2.174604    0.451902
 Ag         -0.662707    1.564573    2.217343
 Ag         -1.023606   -1.356207    2.217343
 Ag          1.047937   -2.534126    0.451902
 Ag          1.066929    1.376255   -2.285929
 Ag         -1.061992    2.553071   -0.555308
 Ag         -2.718587    0.359523    0.451902
 Ag         -1.680028   -2.196248   -0.555308
 Ag          0.658408   -1.612115   -2.285929
 Ag         -1.725337    0.235860   -2.285929
 Ag          3.730116   -2.534727    1.634545
 Ag          1.036551    4.333471   -1.797497
 Pt          0.000000    0.000000    4.528245
 Ag         -4.060196   -1.963012    1.634545
 Ag          0.000000    0.000000   -4.745482
 Ag          3.234620   -3.064415   -1.797497
 Ag         -4.271172   -1.269056   -1.797497
 Ag          0.330080    4.497739    1.634545
 P         2.299215   -2.752554   -5.140351
 P        -3.533389   -0.614902   -5.140351
 P         1.234174    3.367456   -5.140351
 P        -2.028855    5.973042   -0.488522
 P        -4.158378   -4.743561   -0.488522
 P         6.187233   -1.229481   -0.488522
 P         3.710549    4.969369    0.362237
 P        -6.158875    0.728745    0.362237
 P         2.448326   -5.698115    0.362237
 P         3.117570   -1.422605    4.979520
 P        -2.790797   -1.988592    4.979520
 P        -0.326773    3.411197    4.979520
 S         0.300156   -2.517144   -4.737614
 S         3.686132   -1.882382   -3.977385
 S        -2.329988    0.998629   -4.737614
 S        -3.473257   -2.251093   -3.977385
 S         2.029832    1.518515   -4.737614
 S        -0.212875    4.133475   -3.977385
 S        -2.866201    4.237624   -1.032430
 S         0.000000    6.165991   -0.235750
 S        -2.236790   -4.601015   -1.032430
 S        -5.339905   -3.082996   -0.235750
 S         5.339905   -3.082996   -0.235750
 S         5.102991    0.363391   -1.032430
 S         3.541452    4.286130   -1.520295
 S         2.844526    3.959768    1.922667
 S        -5.482623    0.923922   -1.520295
 S        -4.851523    0.483548    1.922667
 S         1.941172   -5.210052   -1.520295
 S         2.006997   -4.443316    1.922667
 S         1.198664   -2.039440    4.911720
 S         4.045286   -0.698391    3.283568
 S        -2.365539   -0.018354    4.911720
 S        -2.627467   -3.154124    3.283568
 S         1.166874    2.057794    4.911720
 S        -1.417818    3.852516    3.283568
  H        -4.304202   -5.503706    0.703910
  H        -4.846196   -5.570222   -1.418597
  H         1.839194   -6.943533    0.672050
  H        -4.103482   -2.188137    5.496985
  H        -1.994031   -2.665150    5.943203
  H         3.946723   -2.459651    5.496985
  H         3.305103   -0.394307    5.943203
  H        -1.311072    3.059457    5.943203
  H         0.156759    4.647788    5.496985
  H         5.093679    5.064555    0.672050
  H         3.315634    6.332521    0.454789
  H         0.773042    3.366419   -6.484526
  H         2.354654    4.236908   -5.234482
  H        -2.400856    6.982040   -1.418597
  H        -2.614248    6.479401    0.703910
  H        -4.846597   -0.079264   -5.234482
  H        -3.301925   -1.013736   -6.484526
  H         2.528883   -2.352683   -6.484526
  H        -7.141941   -0.294837    0.454789
  H        -6.932873    1.878978    0.672050
  H         2.491943   -4.157644   -5.234482
  H         3.826307   -6.037684    0.454789
  H         7.247052   -1.411818   -1.418597
  H         6.918450   -0.975695    0.703910
81
PtAg20_C3_IIId_S
 Ag          0.108750   -0.014944   -0.053532
 Ag         -1.900070    0.735418    1.785520
 Ag         -2.488654   -1.242330   -0.332317
 Ag         -0.624217   -2.001655    1.781019
 Ag          0.881023    0.415064    2.624785
 Ag          0.057396    2.630357    0.933711
 Ag         -1.973490    1.622971   -1.020106
 Ag         -0.003444   -2.671737   -0.921119
 Ag          2.184712   -1.679612    0.870380
 Ag          2.617524    1.181108    0.319187
 Ag          0.780294    1.981120   -1.907048
 Ag         -0.853323   -0.328949   -2.693156
 Ag          2.153656   -0.628080   -1.852519
 Pt         -4.439574    0.906546    0.224796
 Ag          1.226237   -4.484143    1.151648
 Ag         -0.781397    2.542748    3.839301
 Ag          2.672819    4.115585   -0.027299
 Ag          0.862828   -2.520096   -3.861132
 Ag         -3.896713   -0.105611   -2.620528
 Ag          3.748366    1.808310   -2.444061
 Ag          1.338098   -2.404781    3.959878
 P        -2.293913   -1.616503   -5.437506
 P         3.907816   -0.754093   -4.829040
 P         1.308666   -5.673305   -2.117495
 P         4.415135   -3.774016    2.708866
 P         2.164857    4.847847   -3.517454
 P        -5.638275   -2.340369   -0.000364
 P        -1.266862   -4.937886    3.536330
 P         5.870613    2.399851    0.234240
 P        -4.753055    3.222214   -2.560392
 P        -4.303449    2.417820    3.489120
 P         0.799975    5.464398    2.782107
 P         0.992307    0.525343    6.080693
 S        -0.404270   -0.820828   -5.212681
 S        -3.300556   -2.273981   -3.837937
 S         3.355638   -2.228543   -3.506624
 S         3.051830    1.057800   -4.769013
 S        -0.251380   -4.490720   -2.749090
 S         2.696791   -4.968410   -0.853030
 S         4.540952   -2.052645    1.697661
 S         2.618713   -4.506774    3.378389
 S         0.340723    4.105928   -3.162303
 S         3.759832    4.431957   -2.296926
 S        -5.904985   -0.541566   -0.975694
 S        -3.898726   -3.337943   -0.109783
 S        -1.033440   -5.487573    1.621206
 S        -1.183511   -2.961648    4.099396
 S         5.748599    0.943693   -1.139616
 S         4.290340    2.798095    1.484831
 S        -4.082341    2.020402   -4.017845
 S        -3.978800    3.158354   -0.635991
 S        -2.867953    3.776400    3.111916
 S        -4.330749    0.555062    2.574365
 S         1.341248    3.992151    4.019982
 S         0.538518    5.144033    0.758492
 S        -0.948297    0.753525    5.663225
 S         2.316275   -0.218236    4.684217
  H         2.073779    6.263650   -3.601395
  H         2.614518    4.525174   -4.826922
  H        -4.621152    4.568880   -2.998595
  H         1.721048    6.538923    2.907498
  H        -0.412785    6.082828    3.189273
  H        -5.552817    3.042949    3.230284
  H        -4.411021    2.144035    4.882750
  H         1.592261    1.741038    6.507737
  H         1.127153   -0.277540    7.245205
  H        -2.529803   -5.411772    3.980743
  H        -0.388340   -5.653249    4.396109
  H         1.968561   -6.175425   -3.271256
  H         0.688195   -6.849761   -1.617125
  H         4.995830   -4.846640    1.978246
  H         5.276959   -3.719810    3.838016
  H         5.321538   -0.673154   -4.709237
  H         3.769679   -1.272266   -6.144894
  H        -2.211040   -2.657927   -6.401582
  H         6.273259    3.633478   -0.347856
  H         6.976136    2.123966    1.082373
  H        -3.007319   -0.623082   -6.160937
  H        -6.164780    3.120934   -2.416411
  H        -6.680364   -3.210413   -0.432396
  H        -6.009782   -2.106301    1.352665
81
PtAg20_C3_IIa_S
  Ag         0.109018   -0.015702   -0.062408
  Ag        -0.901454    1.706199    1.973818
  Ag        -1.263904    2.291892   -0.901536
  Pt        -2.647199    0.033749    0.335682
  Ag        -0.913010   -1.144720    2.348532
  Ag         1.627842    0.253406    2.276328
  Ag         1.482737    2.409850    0.219979
  Ag        -1.675880   -0.226279   -2.266805
  Ag        -1.393110   -2.417108   -0.292353
  Ag         1.362684   -2.348743    0.804689
  Ag         2.896326   -0.127065   -0.457527
  Ag         1.102305    1.226147   -2.347261
  Ag         0.997760   -1.830395   -1.969362
  Ag        -0.089234    4.715125    1.133949
  Ag        -4.048368   -1.878954   -1.422792
  Ag        -0.121606    0.594372    4.635863
  Ag         3.960151   -1.932409    2.107531
  Ag         0.168834   -0.601585   -4.628249
  Ag         0.720577    4.147896   -2.163702
  Ag         3.650963   -2.887361   -1.201914
  Ag        -3.981030   -2.074137    1.697572
  P         1.097588    2.856230   -5.406884
  P         2.823797   -3.155571   -4.600098
  P        -3.412950   -1.519407   -4.859563
  P        -3.339127   -5.221962    0.519916
  P         6.385203   -0.690992   -0.244271
  P        -2.435250    5.620609   -1.440794
  P        -5.950466    0.715515   -0.203809
  P         3.067019   -5.351126    1.223303
  P         3.249507    5.388687   -0.123714
  P        -0.803784    3.993715    4.609304
  P         3.139113   -0.393567    5.324466
  P        -2.795103   -1.563158    5.245651
  S         2.012404    1.127512   -4.762716
  S        -0.427481    3.665967   -4.394399
  S         0.796514   -3.010964   -4.246533
  S         4.150881   -2.067874   -3.571585
  S        -2.225948    0.169579   -4.740509
  S        -3.194521   -3.015433   -3.553805
  S        -1.520386   -4.886491   -0.287801
  S        -4.895096   -3.925537    0.268113
  S         5.193801    0.914799   -0.282097
  S         5.716734   -2.527780    0.384790
  S        -0.515854    6.127612   -0.939438
  S        -3.218722    3.863564   -0.879453
  S        -6.373304   -0.761500   -1.474413
  S        -4.646511    0.482920    1.415318
  S         2.683430   -5.193648   -0.736971
  S         2.397314   -3.934852    2.557476
  S         3.230409    4.516498   -1.928178
  S         2.446045    4.442659    1.515240
  S         0.874181    2.948288    4.906794
  S        -1.795451    3.969219    2.800632
  S         1.367977   -1.303107    5.505776
  S         3.896305    0.160462    3.486693
  S        -2.623037    0.426873    5.135900
  S        -2.429427   -2.771542    3.625043
   H         7.539958   -0.394133    0.529714
   H         6.969542   -0.935121   -1.517163
   H         4.596687    5.679664    0.220238
   H         4.133850   -1.188468    5.954561
   H         3.202067    0.799120    6.094813
   H        -0.559637    5.357350    4.924196
   H        -1.807612    3.661358    5.558914
   H        -1.983495   -2.100796    6.281127
   H        -4.097100   -1.885232    5.713862
   H        -5.483482    1.882632   -0.865368
   H        -7.152092    1.194786    0.390241
   H        -3.290580   -2.025540   -6.182205
   H        -4.736149   -1.002123   -4.875876
   H        -3.781982   -6.486058    0.044048
   H        -3.219713   -5.486327    1.912355
   H         3.089660   -4.548256   -4.502238
   H         3.028805   -2.930238   -5.987781
   H         0.688915    2.647170   -6.751493
   H         4.455036   -5.535153    1.473211
   H         2.541610   -6.587412    1.685061
   H         2.165456    3.777860   -5.580402
   H         2.690988    6.696040   -0.168703
   H        -2.520923    5.816273   -2.846354
   H        -3.280834    6.659958   -0.967070
81
PtAg20_C3_IIIa_S
  Ag        0.000000    0.000000   -0.045927
  Ag       -1.061220    1.291742   -2.299376
  Ag       -1.781781    2.131480    0.526238
  Ag        0.959107    2.603567   -0.496624
  Ag        1.649291    0.273173   -2.299376
  Ag       -0.588071   -1.564915   -2.299376
  Ag       -2.734309   -0.471173   -0.496624
  Ag        0.651597    1.631293    2.155935
  Ag        2.736806    0.477327    0.526238
  Ag        1.775202   -2.132394   -0.496624
  Ag       -0.955025   -2.608807    0.526238
  Ag       -1.738540   -0.251347    2.155935
  Ag        1.086943   -1.379946    2.155935
  Ag       -4.145918    1.741124   -1.864609
  Ag        3.054625    3.326748    1.606428
  Ag        0.000000    0.000000   -4.732553
  Ag        0.565102   -4.461032   -1.864609
  Pt        0.000000    0.000000    4.453187
  Ag       -4.408360    0.982009    1.606428
  Ag        1.353736   -4.308757    1.606428
  Ag        3.580816    2.719909   -1.864609
  P       -3.504732    0.581570    4.980574
  P        1.248712   -3.325972    4.980574
  P        2.256020    2.744402    4.980574
  P        6.044068    1.650660    0.535383
  P       -1.592520   -6.059646    0.535383
  P       -4.451547    4.408986    0.535383
  P        2.164472    5.830540   -0.652394
  P        3.967160   -4.789757   -0.652394
  P       -6.131632   -1.040783   -0.652394
  P       -2.775411    2.038188   -5.216918
  P       -0.377417   -3.422671   -5.216918
  P        3.152828    1.384482   -5.216918
  S       -2.177237   -0.958869    4.608119
  S       -3.707955    2.140789    3.714239
  S        1.919023   -1.406108    4.608119
  S       -0.000000   -4.281577    3.714239
  S        0.258214    2.364977    4.608119
  S        3.707955    2.140789    3.714239
  S        5.151146   -0.119255    0.240845
  S        5.155421    3.417154   -0.006323
  S       -2.678851   -4.401396    0.240845
  S        0.381632   -6.173302   -0.006323
  S       -5.537053    2.756148   -0.006323
  S       -2.472295    4.520651    0.240845
  S        1.700620    5.430828    1.256462
  S        1.723864    4.475248   -2.134255
  S        3.852925   -4.188194    1.256462
  S        3.013747   -3.730534   -2.134255
  S       -5.553545   -1.242634    1.256462
  S       -4.737611   -0.744714   -2.134255
  S       -2.488144    0.069900   -5.393250
  S       -2.626439    3.002886   -3.396980
  S        1.183536   -2.189746   -5.393250
  S       -1.287357   -3.776006   -3.396980
  S        1.304607    2.119845   -5.393250
  S        3.913795    0.773119   -3.396980
   H       -2.259050   -7.145221   -0.094781
   H       -1.624505   -6.467799    1.896403
   H       -6.857923   -2.201754   -1.030174
   H       -0.028251   -4.693865   -5.746734
   H       -1.449577   -3.048105   -6.071428
   H       -4.050881    2.371399   -5.746734
   H       -1.914948    2.779423   -6.071428
   H        3.364525    0.268682   -6.071428
   H        4.079132    2.322466   -5.746734
   H        1.522187    7.040012   -1.030174
   H        3.532679    6.190068   -0.798913
   H        2.577854    2.207137    6.255699
   H        2.355240    4.142946    5.232893
   H        6.413530    1.827037    1.896403
   H        7.317468    1.616216   -0.094781
   H        2.410276   -4.111171    5.232893
   H        0.622510   -3.336056    6.255699
   H       -3.200364    1.128919    6.255699
   H        3.594417   -6.154424   -0.798913
   H        5.335736   -4.838259   -1.030174
   H       -4.765516   -0.031775    5.232893
   H       -7.127096   -0.035644   -0.798913
   H       -4.789026    4.640762    1.896403
   H       -5.058418    5.529005   -0.094781
81
PtAg20_C3_IIIc_S
  Ag         0.082214    0.020235   -0.000595
  Ag        -1.076614   -2.530807   -0.258085
  Ag        -2.396185   -0.112789   -1.459868
  Ag         0.160907   -1.111241   -2.543100
  Ag         1.880013   -2.129605   -0.251274
  Ag         0.250760   -1.729725    2.168451
  Ag        -2.321610   -0.484591    1.444895
  Ag        -0.221836    1.685392   -2.239563
  Ag         2.448080    0.495462   -1.460683
  Ag         2.481942    0.186576    1.447379
  Ag        -0.123760    1.214041    2.546159
  Ag        -1.809267    2.153648    0.367521
  Ag         1.205248    2.536310    0.321448
  Ag        -4.138750   -2.460165    0.147762
  Ag         1.780580    0.860025   -4.354495
  Ag         0.722755   -4.491937    1.106565
  Ag         2.204693   -0.430309    4.320288
  Ag        -0.535272    4.489272   -1.161563
  Pt        -4.446291    1.151920    0.161839
  Ag         2.366977    2.836919    3.050768
  Ag         2.822242   -2.205038   -3.179377
  P        -4.088745    4.397438   -0.567636
  P         1.818885    5.797052    1.286558
  P         0.620936    4.121434   -4.579228
  P         5.355368    0.229282   -3.547050
  P         0.288163    2.192862    5.909988
  P        -5.441250   -0.892938   -2.754443
  P         0.412747   -1.971156   -5.880869
  P         5.343238    1.053496    3.210145
  P        -5.166316   -0.777996    3.071887
  P        -2.452845   -5.659340    0.373097
  P         1.634742   -3.999918    4.411879
  P         3.201345   -5.228350   -1.241804
  S        -2.367831    4.757277    0.503402
  S        -4.371169    2.683576   -1.619085
  S         1.892779    4.889563   -0.557291
  S         0.923244    4.910279    2.846778
  S        -1.103730    3.756620   -3.521894
  S         2.358479    3.293612   -4.014710
  S         4.871784    1.139359   -1.834443
  S         3.932479   -0.596686   -4.777181
  S        -1.200943    1.445502    4.801465
  S         2.258723    1.828828    5.464444
  S        -5.831998   -0.851950   -0.740089
  S        -3.572033   -1.143233   -3.445095
  S        -0.091927   -0.030550   -5.793595
  S         0.599882   -3.082657   -4.163918
  S         4.736170    2.659877    2.170677
  S         4.387015   -0.747311    2.992544
  S        -4.499994    1.075416    2.491569
  S        -3.941813   -2.365329    2.706721
  S        -1.523664   -5.194832    2.087443
  S        -2.829897   -4.236963   -1.065190
  S         2.684709   -4.342298    2.743712
  S         0.545601   -2.267158    4.663912
  S         1.224416   -5.528492   -1.182530
  S         3.981116   -3.328707   -1.245926
   H         0.098530    1.797561    7.262093
   H         0.196687    3.606975    6.024511
   H        -5.425770   -0.727280    4.469645
   H         2.501394   -4.109715    5.532505
   H         0.701467   -5.038943    4.673929
   H        -3.690392   -6.282348    0.687127
   H        -1.781088   -6.703997   -0.318453
   H         3.870848   -5.885494   -0.173954
   H         3.732937   -5.913117   -2.367828
   H        -0.549523   -2.644167   -6.680057
   H         1.593622   -2.172325   -6.647703
   H         0.793358    5.530026   -4.655918
   H         0.296518    3.810181   -5.927753
   H         6.095969    1.118360   -4.373635
   H         6.318797   -0.793610   -3.329850
   H         3.169413    6.129966    1.578553
   H         1.245181    7.085958    1.118710
   H        -4.273234    5.487249   -1.467233
   H         5.426787    1.337624    4.601309
   H         6.707988    0.811405    2.898985
   H        -5.141823    4.605458    0.360946
   H        -6.465867   -1.047301    2.558388
   H        -6.020009    0.305581   -3.256909
   H        -6.274058   -1.874351   -3.360105
81
CoAg20_T_I_S
  Co          0.000000    0.000000    0.000000
  Ag          2.338581   -0.011225    1.415660
  Ag         -1.415660    2.338581    0.011225
  Ag          1.415660    2.338581   -0.011225
  Ag          0.011225   -1.415660    2.338581
  Ag         -0.011225    1.415660    2.338581
  Ag          2.338581    0.011225   -1.415660
  Ag         -2.338581   -0.011225   -1.415660
  Ag          1.415660   -2.338581    0.011225
  Ag         -1.415660   -2.338581   -0.011225
  Ag          0.011225    1.415660   -2.338581
  Ag         -0.011225   -1.415660   -2.338581
  Ag         -2.338581    0.011225    1.415660
  Ag          2.685218    2.685218    2.685218
  S          4.555293    0.986548    2.452074
  S          2.452074    4.555293    0.986548
  S          0.986548    2.452074    4.555293
  Ag          2.674350   -2.674350    2.674350
  S          3.060813   -1.231274    4.781319
  S          4.781319   -3.060813    1.231274
  S          1.231274   -4.781319    3.060813
  S         -1.231274    4.781319    3.060813
  Ag         -2.674350    2.674350    2.674350
  S          1.231274    4.781319   -3.060813
  Ag          2.674350    2.674350   -2.674350
  Ag         -2.685218    2.685218   -2.685218
  S         -2.452074    4.555293   -0.986548
  P          4.620604   -0.146790    4.160685
  P          4.160685   -4.620604    0.146790
  S          2.452074   -4.555293   -0.986548
  S         -0.986548   -2.452074    4.555293
  P          0.146790   -4.160685    4.620604
  P         -4.620604    0.146790    4.160685
  S         -3.060813    1.231274    4.781319
  Ag         -2.685218   -2.685218    2.685218
  P          4.160685    4.620604   -0.146790
  S          4.781319    3.060813   -1.231274
  S          4.555293   -0.986548   -2.452074
  P          4.620604    0.146790   -4.160685
  Ag          2.685218   -2.685218   -2.685218
  P          0.146790    4.160685   -4.620604
  S         -0.986548    2.452074   -4.555293
  P         -0.146790    4.160685    4.620604
  P         -4.160685    4.620604    0.146790
  S         -4.555293   -0.986548    2.452074
  P         -4.620604   -0.146790   -4.160685
  S         -4.555293    0.986548   -2.452074
  S         -3.060813   -1.231274   -4.781319
  Ag         -2.674350   -2.674350   -2.674350
  S          3.060813    1.231274   -4.781319
  S         -4.781319    3.060813    1.231274
  S         -4.781319   -3.060813   -1.231274
  P         -4.160685   -4.620604   -0.146790
  S         -2.452074   -4.555293    0.986548
  S         -1.231274   -4.781319   -3.060813
  P         -0.146790   -4.160685   -4.620604
  S          0.986548   -2.452074   -4.555293
   H         3.995739   -5.782732    0.951590
   H         5.226913   -5.035422   -0.698984
   H         5.782732   -0.951590    3.995739
   H         5.035422    0.698984    5.226913
   H         0.951590   -3.995739    5.782732
   H        -0.698984   -5.226913    5.035422
   H        -3.995739   -5.782732   -0.951590
   H        -5.226913   -5.035422    0.698984
   H         0.698984   -5.226913   -5.035422
   H        -5.782732    0.951590    3.995739
   H        -5.035422   -0.698984    5.226913
   H        -3.995739    5.782732    0.951590
   H        -5.226913    5.035422   -0.698984
   H        -0.951590    3.995739    5.782732
   H         0.698984    5.226913    5.035422
   H        -5.782732   -0.951590   -3.995739
   H        -5.035422    0.698984   -5.226913
   H        -0.698984    5.226913   -5.035422
   H         0.951590    3.995739   -5.782732
   H         3.995739    5.782732   -0.951590
   H         5.226913    5.035422    0.698984
   H         5.782732    0.951590   -3.995739
   H         5.035422   -0.698984   -5.226913
   H        -0.951590   -3.995739   -5.782732
81
CoAg20_T_II_S
 Ag            0.003579   -0.017810    0.009591
 Co           -1.804173   -0.643776   -1.823621
 Ag            2.687205    0.003821   -0.866338
 Ag            0.471692    0.926712   -2.609840
 Ag           -1.293599   -2.549853    0.041675
 Ag            0.759288   -1.959906   -1.827137
 Ag           -1.783725    1.918621   -1.142856
 Ag            1.890352    0.620503    2.007929
 Ag           -2.747355   -0.135733    0.659021
 Ag           -0.603581   -0.881937    2.557623
 Ag            1.049524    2.540820   -0.294304
 Ag           -0.750302    1.893434    1.869081
 Ag            1.716608   -2.054640    0.898960
 Ag           -0.449504   -1.231453   -4.328022
 S          -2.793562   -0.641155   -3.668333
 S           1.155153    0.652189   -5.120925
 S           0.652966   -3.505553   -3.956046
 Ag           -4.003273   -2.162747   -0.856794
 S          -4.315069   -3.869198   -2.855023
 S          -6.023965   -0.382132   -0.844655
 S          -4.374828   -3.622670    1.374304
 S           3.987735   -2.322217   -3.734150
 Ag            3.584232   -2.728965   -1.216660
 S           2.497391    4.238839   -3.018013
 Ag           -0.059791    3.810768   -2.674618
 Ag            3.973797    2.294426    0.644478
 S           4.866520    1.295876   -1.499576
 P          -4.100768   -2.307589   -4.070139
 P          -6.197707    0.013098    1.091520
 S          -4.619664    0.687560    2.249842
 S          -1.227368   -5.079057    0.602151
 P          -3.268412   -5.204442    0.903871
 P           3.245876   -5.123126    1.432331
 S           2.883999   -5.125223   -0.530408
 Ag           -0.132116   -3.884663    2.511729
 P           0.108282    2.253510   -5.859335
 S          -1.315231    3.202502   -4.820992
 S          -3.910130    3.480641   -1.209918
 P          -3.017495    5.313984   -1.413893
 Ag           -3.555408    2.694608    1.162685
 P           2.907071    5.254087   -1.348885
 S           2.632614    4.437377    0.520196
 P           2.614752   -3.518233   -4.557582
 P           6.155714   -0.242423   -1.022712
 S           2.391373   -3.765621    2.724998
 P           3.815514    2.413554    4.372205
 S           4.365522    1.142467    2.856339
 S           1.992048    3.217859    4.511163
 Ag            0.443070    1.125735    4.443383
 S          -1.061332    5.591970   -1.102451
 S           5.637978   -1.784736    0.131626
 S           1.453356   -0.965038    5.611284
 P          -0.173408   -2.097433    5.836007
 S          -1.425147   -2.596016    4.274022
 S          -1.974077    1.676968    5.196612
 P          -2.147901    3.563109    4.558417
 S          -1.924493    4.081612    2.582517
  H          -6.668103   -1.108773    1.830558
  H          -7.262379    0.932248    1.308242
  H          -5.341669   -1.645090   -4.306752
  H          -3.798391   -2.723695   -5.401220
  H          -3.721851   -5.838713   -0.285896
  H          -3.477338   -6.240065    1.857555
  H          -1.061187   -1.555293    6.806821
  H           0.200771   -3.313698    6.471240
  H          -3.402371    4.075945    4.990635
  H           4.636654   -5.018476    1.714395
  H           2.968549   -6.418012    1.950636
  H           6.626898   -0.673271   -2.293579
  H           7.332388    0.355465   -0.491756
  H           3.007614   -4.884361   -4.482706
  H           2.633383   -3.319952   -5.965848
  H           4.159214    1.693700    5.550782
  H           4.772257    3.465406    4.420585
  H           4.247803    5.726191   -1.406851
  H           2.192894    6.483236   -1.290898
  H           1.118589    3.156706   -6.294677
  H          -0.447315    1.861250   -7.108460
  H          -3.401734    5.749112   -2.712939
  H          -3.728363    6.242796   -0.604482
  H          -1.257529    4.429996    5.251789
81
CoAg20_T_IIIa_S
 Ag         -0.000168    0.000230   -0.059833
 Ag          0.669820   -1.576501   -2.302784
 Ag         -1.003675    2.574871   -0.703668
 Ag         -1.705113    0.212191   -2.299257
 Ag          2.730032   -0.416742   -0.709911
 Ag          1.030945    1.374605   -2.299170
 Ag         -1.727581   -2.154698   -0.710355
 Ag         -0.531337    1.580922    2.178933
 Ag          1.045090   -2.575577    0.369534
 Ag          1.639264   -0.333963    2.174810
 Ag         -2.752531    0.382204    0.375569
 Ag         -1.104802   -1.256417    2.174875
 Ag          1.707896    2.192105    0.375694
 Co         -0.002675    0.006235   -4.449618
 S          0.407785   -2.099721   -4.763349
 S         -2.031774    0.704876   -4.758483
 S          1.616488    1.414574   -4.759452
 Ag          3.050724   -3.224333   -1.633940
 S          3.948867   -2.336477   -3.833422
 S          1.722743   -5.444305   -1.543433
 S          4.880949   -3.123948    0.250015
 S          0.053634    4.599515   -3.823035
 Ag          1.267892    4.258117   -1.622670
 S         -5.578431    1.234010   -1.531381
 Ag         -4.321462   -1.026768   -1.627524
 Ag         -3.018089    3.169124    1.496925
 S         -2.862983    4.408434   -0.696061
 P          2.416085   -2.661562   -5.103981
 P          1.875090   -5.940753    0.384113
 S          1.200984   -4.718170    1.896893
 S          5.247574    0.276588   -0.707042
 P          5.991328   -1.627288   -0.464206
 P          4.208738    4.592371    0.397273
 S          3.854987    4.217415   -1.531218
 Ag          4.256952    1.026967    1.489361
 P         -3.524881   -0.751321   -5.098124
 S         -4.007311   -2.244069   -3.829895
 S         -2.385842   -4.681751   -0.710879
 P         -4.405797   -4.373995   -0.462025
 Ag         -1.236375   -4.202849    1.484242
 P         -6.081437    1.348800    0.397025
 S         -4.683307    1.315523    1.907510
 P          1.100315    3.435970   -5.095846
 P         -1.585885    6.003421   -0.447245
 S          3.484881    3.394448    1.906790
 P         -1.951885    2.917973    5.090584
 S         -1.345132    3.762616    3.312519
 S         -2.299655    0.964857    5.303125
 Ag          0.001961   -0.007122    4.566575
 S         -5.144708   -2.664681    0.255903
 S          0.265598    5.787189    0.265776
 S          1.995896    1.499072    5.301652
 P          3.513675    0.222601    5.083123
 S          3.937897   -0.721973    3.302470
 S          0.311709   -2.489060    5.295742
 P         -1.552822   -3.165543    5.080108
 S         -2.587466   -3.055667    3.302362
  H          3.221399   -6.215415    0.753467
  H          1.281243   -7.218871    0.578339
  H          2.340390   -4.038532   -5.471322
  H          2.799706   -2.088761   -6.348952
  H          6.538430   -1.939682   -1.739362
  H          7.174587   -1.516766    0.317985
  H          3.436627   -0.846921    6.018334
  H          4.712810    0.858905    5.508137
  H         -1.599588   -4.523494    5.501113
  H          3.775301    5.895335    0.769837
  H          5.612658    4.714522    0.592271
  H         -1.589011    6.638572   -1.719848
  H         -2.272979    6.969815    0.338947
  H          2.331201    4.058596   -5.461962
  H          0.412424    3.484866   -6.340676
  H         -0.987163    3.382775    6.027449
  H         -3.102231    3.637701    5.517399
  H         -6.888172    2.503908    0.594071
  H         -6.994532    0.321983    0.766279
  H         -4.680034    0.004621   -5.459889
  H         -3.224960   -1.367012   -6.345603
  H         -4.953610   -4.690327   -1.735913
  H         -4.899656   -5.454712    0.320459
  H         -2.438469   -2.567449    6.019468
81
CoAg20_T_IIIb_S
  Ag          0.000071    0.000283   -0.059449
  Ag          0.574412    1.571400    2.175291
  Ag         -1.200900    1.226393   -2.299930
  Ag          0.823927    2.636196   -0.710980
  Ag         -1.645270   -0.287123    2.177353
  Ag         -1.909792    2.017837    0.375198
  Ag          2.702421    0.645686    0.373416
  Ag         -0.464280   -1.653267   -2.299008
  Ag          1.074715   -1.280203    2.176052
  Ag         -0.791533   -2.662408    0.377101
  Ag          1.661191    0.424787   -2.301274
  Ag          1.870536   -2.032132   -0.709694
  Ag         -2.695470   -0.604641   -0.707205
  Ag         -0.374897    4.363267    1.487342
  S          1.305157    3.783908    3.301823
  S          0.519429    5.229317   -0.707562
  S         -2.832188    3.957858    1.902689
  Ag          0.003078    0.001509    4.567920
  S         -1.182596    2.200251    5.304199
  S          2.502074   -0.070397    5.301161
  S         -1.308126   -2.126209    5.303158
  S         -3.585772    4.445192   -1.537026
  Ag         -4.015993    1.894175   -1.627624
  S          2.908367    3.553408   -3.829610
  Ag          3.648315    2.528749   -1.632000
  Co         -0.002822   -0.001847   -4.448371
  S         -1.153883    1.808752   -4.760756
  P          0.306803    3.509269    5.082733
  P          2.888924   -2.015441    5.082643
  S          2.625296   -3.019357    3.303271
  S         -3.925779   -0.759607    3.307153
  P         -3.186219   -1.488685    5.086192
  P         -6.174336   -0.662676   -0.450935
  S         -5.682858    1.136004    0.260322
  Ag         -3.589383   -2.505052    1.492685
  P          2.513053    5.677871   -0.458698
  S          3.824967    4.353633    0.254011
  S          4.844516    0.475150    1.900284
  P          6.156267    0.953719    0.387670
  Ag          3.966558   -1.855676    1.487613
  P          2.996348    1.990577   -5.102265
  S          2.140706    0.088875   -4.761811
  P         -3.904904    4.853039    0.390901
  P         -3.229114    1.597768   -5.097721
  S         -4.789173   -2.164824   -0.700870
  P          0.220854   -3.596544   -5.098072
  S         -0.997204   -1.903637   -4.759141
  S          1.620683   -4.298777   -3.826502
  Ag          0.364923   -4.425316   -1.627620
  S          5.642755    0.881064   -1.539977
  S         -4.535257    0.738085   -3.823082
  S         -2.059432   -5.328306   -1.532192
  P         -2.249787   -5.807451    0.396349
  S         -2.008790   -4.429793    1.906923
  S          1.858202   -5.490669    0.256992
  P          3.660216   -5.015905   -0.457137
  S          4.268089   -3.064932   -0.706642
   H          2.162902   -2.801873    6.020154
   H          4.223819   -2.267931    5.504315
   H          1.352649    3.274794    6.018547
   H         -0.142640    4.791094    5.505133
   H         -3.503267   -0.466170    6.023448
   H         -4.071784   -2.518333    5.509329
   H         -1.371650   -6.863905    0.766803
   H         -3.512926   -6.431818    0.592858
   H          4.653399   -5.665033    0.327924
   H         -6.803878   -0.571712   -1.723121
   H         -7.232021   -1.197152    0.336302
   H         -3.661721    2.906535   -5.467400
   H         -3.378977    0.921813   -6.341045
   H         -5.258891    4.621924    0.762055
   H         -3.813473    6.259436    0.584867
   H         -0.697951   -4.624964   -5.465331
   H          0.878590   -3.389226   -6.342904
   H          2.484458    2.457058   -6.345469
   H          4.345417    1.709062   -5.473122
   H          2.906476    6.176023   -1.731528
   H          2.579354    6.862019    0.327124
   H          6.635039    2.241395    0.758020
   H          7.327512    0.169829    0.581616
   H          3.893751   -5.605672   -1.730228
81
CoAg20_C3_I_S
 Co           0.000000    0.000000   -0.016669
 Ag           1.071111    1.271388    2.138764
 Ag           1.718647    2.096738   -0.527691
 Ag          -0.897748    2.527954    0.472446
 Ag          -1.636610    0.291915    2.138764
 Ag           0.565499   -1.563303    2.138764
 Ag           2.638147   -0.486505    0.472446
 Ag          -0.565238    1.578487   -2.173284
 Ag          -2.675152    0.440023   -0.527691
 Ag          -1.740399   -2.041450    0.472446
 Ag           0.956505   -2.536761   -0.527691
 Ag           1.649629   -0.299733   -2.173284
 Ag          -1.084391   -1.278754   -2.173284
 Ag           4.093309    1.681330    1.701191
 Ag          -3.049867    3.141270   -1.616991
 Ag           0.000000    0.000000    4.580752
 Ag          -0.590580   -4.385574    1.701191
 Ag           0.000000    0.000000   -4.658335
 Ag           4.245353    1.070627   -1.616991
 Ag          -1.195486   -4.211897   -1.616991
 Ag          -3.502729    2.704244    1.701191
 P          3.632233    0.478752   -5.006536
 P         -1.401505   -3.384982   -5.006536
 P         -2.230728    2.906230   -5.006536
 P         -6.109915    1.459362   -0.199458
 P          1.791113   -6.021023   -0.199458
 P          4.318803    4.561661   -0.199458
 P         -2.299952    5.859996    0.437211
 P         -3.924929   -4.921814    0.437211
 P          6.224881   -0.938181    0.437211
 P          2.898868    1.818381    5.173354
 P          0.125330   -3.419684    5.173354
 P         -3.024198    1.601303    5.173354
 S          2.311545   -1.044051   -4.619653
 S          3.689843    2.130332   -3.879780
 S         -2.059947   -1.479832   -4.619653
 S          0.000000   -4.260664   -3.879780
 S         -0.251598    2.523882   -4.619653
 S         -3.689843    2.130332   -3.879780
 S         -5.122992   -0.082026   -0.996593
 S         -5.250017    3.310847   -0.033600
 S          2.632533   -4.395628   -0.996593
 S         -0.242269   -6.202071   -0.033600
 S          5.492286    2.891224   -0.033600
 S          2.490460    4.477654   -0.996593
 S         -1.998758    5.464117   -1.500386
 S         -1.713391    4.565622    1.912499
 S         -3.732685   -4.463034   -1.500386
 S         -3.097249   -3.766651    1.912499
 S          5.731444   -1.001083   -1.500386
 S          4.810640   -0.798971    1.912499
 S          2.490898   -0.130594    5.293760
 S          2.684734    2.876309    3.425897
 S         -1.358547   -2.091883    5.293760
 S          1.148590   -3.763202    3.425897
 S         -1.132351    2.222478    5.293760
 S         -3.833324    0.886893    3.425897
  H          2.323895   -6.312069    1.088033
  H          2.225370   -7.170297   -0.919387
  H          6.986113   -2.100142    0.744177
  H         -0.344645   -4.679464    5.637987
  H          1.149923   -3.148567    6.122641
  H          4.224857    2.041260    5.637987
  H          2.151777    2.570146    6.122641
  H         -3.301700    0.578421    6.122641
  H         -3.880212    2.638203    5.637987
  H         -1.674280    7.100223    0.744177
  H         -3.662460    6.189332    0.687828
  H         -2.478007    2.568919   -6.366585
  H         -2.307720    4.325869   -5.070612
  H         -7.322344    1.657922   -0.919387
  H         -6.628360    1.143482    1.088033
  H         -2.592453   -4.161479   -5.070612
  H         -0.985746   -3.430476   -6.366585
  H          3.463753    0.861557   -6.366585
  H         -3.528889   -6.266449    0.687828
  H         -5.311833   -5.000081    0.744177
  H          4.900173   -0.164390   -5.070612
  H          7.191349    0.077117    0.687828
  H          5.096974    5.512375   -0.919387
  H          4.304465    5.168587    1.088033
81
CoAg20_C3_IIb_S
 Ag          -0.038875   -0.015430    0.063388
 Co           0.749447   -0.569603    2.746482
 Ag           0.743628    2.246207    1.450759
 Ag          -1.635146    0.797113    2.190646
 Ag          -1.127667   -2.116003    1.693490
 Ag           1.597016   -2.190242    0.724694
 Ag           2.678453    0.431247    0.331046
 Ag          -1.665464    2.208338   -0.373092
 Ag          -2.784647   -0.502128   -0.209716
 Ag          -0.779399   -2.386355   -1.203761
 Ag           1.577888   -0.883294   -2.024126
 Ag           1.089898    1.989625   -1.576757
 Ag          -1.130103    0.162982   -2.553714
 Ag           4.182077    2.019963    2.211137
 Ag          -4.268488    1.708066    0.842027
 Ag           1.587329   -3.111949    3.448050
 Ag           1.400483   -4.177206   -1.735693
 Ag          -1.139934    3.065288   -3.265357
 Ag           2.968039    3.501641   -0.062351
 Ag          -0.101110   -2.115147   -4.079244
 Ag          -3.900664   -0.884720    2.735774
 P          1.948451    5.060738   -3.007338
 P         -1.450528    0.588585   -6.013140
 P         -4.212884    4.248662   -1.586270
 P         -6.078924   -1.712586    0.220563
 P          3.656486   -2.869394   -4.008080
 P          2.300653    4.527023    3.577845
 P         -4.367647    2.351342    4.271366
 P         -1.700118   -5.183231   -3.278554
 P          5.766400    1.482243   -0.997003
 P          3.408761   -0.690140    4.920092
 P          2.850802   -5.514290    1.475273
 P         -1.726475   -2.668277    4.784723
 S          1.295370    3.331936   -3.903091
 S          1.602011    5.451099   -1.076799
 S         -2.567822    1.330501   -4.460841
 S          0.364101   -0.214272   -5.741409
 S         -2.176710    4.525571   -1.470202
 S         -5.050399    2.436381   -1.524151
 S         -4.695372   -1.796105   -1.226927
 S         -6.072951   -0.253154    1.653263
 S          3.553588   -0.910021   -3.593590
 S          1.954400   -3.978026   -4.213353
 S          4.025510    4.464889    2.474223
 S          0.502992    4.405525    2.700902
 S         -4.547510    3.496091    2.645054
 S         -2.922584    0.896187    4.432059
 S         -2.154964   -3.610314   -4.422541
 S         -1.023590   -4.986317   -1.349374
 S          5.369025    3.437437   -1.084226
 S          5.251847    0.331946    0.635696
 S          3.939034   -2.569487    4.481749
 S          2.458019    0.575632    3.546235
 S          1.231978   -5.500207    2.643833
 S          3.194299   -4.089234    0.021950
 S         -0.074733   -1.310441    4.553205
 S         -2.974640   -3.198264    3.249946
  H          4.502270   -3.554214   -3.091727
  H          4.392913   -3.024373   -5.215900
  H          5.263229    0.774783   -2.124306
  H          2.945733   -6.782550    0.839462
  H          4.049579   -5.500312    2.240160
  H          4.537200    0.044848    5.381606
  H          2.574485   -0.664801    6.073022
  H         -1.229409   -3.896036    5.307443
  H         -2.511851   -2.215689    5.885028
  H         -4.175548    3.192375    5.402537
  H         -5.611423    1.747506    4.614186
  H         -4.656995    4.919857   -2.759417
  H         -4.734437    5.106105   -0.577683
  H         -7.364376   -1.652160   -0.387952
  H         -6.179675   -2.958142    0.902000
  H         -2.334159   -0.311134   -6.672771
  H         -1.334805    1.609743   -6.996907
  H          1.467166    6.151740   -3.784051
  H         -0.786851   -6.054837   -3.936705
  H         -2.843137   -6.024951   -3.189454
  H          3.337160    5.101939   -3.311508
  H          7.167309    1.290245   -1.156560
  H          2.345382    5.754405    4.295377
  H          2.420371    3.581461    4.632793
81
CoAg20_C3_IIIb_S
  Ag        -0.000693    0.000781   -0.051111
  Ag         1.667298    0.238171   -2.366735
  Ag         2.754445    0.357419    0.388044
  Ag         1.688757   -2.163544   -0.613457
  Ag        -0.630645   -1.559799   -2.368278
  Ag        -1.038613    1.327680   -2.365971
  Ag         1.029715    2.545926   -0.608892
  Ag         1.054667   -1.363862    2.141439
  Ag        -1.069148   -2.564194    0.387597
  Ag        -2.720784   -0.379260   -0.609621
  Ag        -1.687831    2.206939    0.390180
  Ag         0.650969    1.593097    2.145515
  Ag        -1.706163   -0.234565    2.144197
  Ag         3.713430    2.514578   -1.709844
  Ag         1.058262   -4.265425    1.544058
  Co         0.000502    0.004784   -4.503111
  Ag        -4.034324    1.960960   -1.709053
  Ag         0.003028   -0.006281    4.555799
  Ag         3.161917    3.049005    1.553098
  Ag        -4.223288    1.211827    1.552892
  Ag         0.323230   -4.471932   -1.713078
  P        2.286174    2.832415    4.979373
  P       -3.595810    0.550250    4.978211
  P        1.325409   -3.401366    4.969731
  P       -2.070456   -5.941445    0.270272
  P       -4.119118    4.759279    0.290015
  P        6.182083    1.186431    0.282819
  P        3.707627   -5.075123   -0.592418
  P       -6.252460   -0.667019   -0.587210
  P        2.543593    5.747685   -0.582486
  P        3.110721    1.398212   -5.089673
  P       -2.762102    1.998779   -5.089106
  P       -0.346837   -3.381939   -5.092412
  S        0.292397    2.536391    4.634125
  S        3.682173    1.988121    3.811047
  S       -2.342994   -1.027815    4.628845
  S       -3.562905    2.184427    3.813980
  S        2.062160   -1.525201    4.624724
  S       -0.110851   -4.186014    3.808923
  S       -2.830052   -4.266394    1.055005
  S       -0.048659   -6.232187    0.089793
  S       -2.284343    4.580459    1.063978
  S       -5.375643    3.150552    0.099772
  S        5.417163    3.079344    0.097296
  S        5.109683   -0.313734    1.056341
  S        3.580974   -4.501674    1.325672
  S        2.849021   -3.992728   -2.100137
  S       -5.690033   -0.853841    1.329091
  S       -4.887422   -0.466452   -2.096305
  S        2.102168    5.350162    1.333505
  S        2.036482    4.465809   -2.093508
  S        1.118108    1.827419   -4.991550
  S        4.120469    0.742871   -3.415185
  S       -2.135920    0.059171   -4.993498
  S       -2.702732    3.197828   -3.412737
  S        1.020934   -1.871224   -4.994716
  S       -1.413836   -3.933810   -3.416281
   H       -4.091177    5.390429   -0.984798
   H       -4.836688    5.729623    1.044731
   H        1.959563    7.001177   -0.915615
   H       -4.072174    2.075713   -5.653992
   H       -2.016812    2.747747   -6.044299
   H        3.832989    2.494554   -5.653179
   H        3.384442    0.380141   -6.047468
   H       -1.369048   -3.107628   -6.045670
   H        0.240022   -4.553741   -5.661182
   H        5.085699   -5.190928   -0.925199
   H        3.288365   -6.426734   -0.747864
   H        0.883929   -3.466233    6.320765
   H        2.472503   -4.241245    5.027540
   H       -2.561243   -7.051999    1.013125
   H       -2.625558   -6.219480   -1.009895
   H       -4.897084   -0.021534    5.045238
   H       -3.422861    0.967975    6.327244
   H        2.564420    2.472253    6.327399
   H       -7.208693    0.377099   -0.736751
   H       -7.048129   -1.797513   -0.922076
   H        2.440957    4.245245    5.047755
   H        3.925149    6.056823   -0.732350
   H        7.381517    1.320962    1.037205
   H        6.713791    0.848394   -0.992805
81
CoAg20_C3_IIId_S
  Ag         -0.002509    0.022798   -0.018141
  Ag         -0.446677   -0.666074    2.689669
  Ag         -2.274668    1.170168    1.387025
  Ag         -2.260267   -1.555989    0.458310
  Ag          0.534899   -2.637518    0.729453
  Ag          2.202567   -0.438398    1.666927
  Ag          0.488510    1.988661    1.971197
  Ag         -2.331701    0.533728   -1.475670
  Ag         -0.517447   -1.922554   -1.977639
  Ag          2.187789   -1.165265   -1.295305
  Ag          2.185546    1.741809   -0.352240
  Ag         -0.559026    2.787934   -0.479437
  Ag          0.537600    0.751626   -2.639062
  Co         -1.320722    1.800872    3.956104
  Ag         -3.412802   -2.143028   -2.338200
  Ag          1.516627   -2.679111    3.469613
  Ag          4.753443   -0.377318   -0.165784
  Ag         -1.585178    2.854965   -3.282584
  Ag         -1.778157    3.879609    2.050105
  Ag          3.455500    1.007915   -2.905279
  Ag         -1.818821   -4.319727   -0.312294
  P         -1.981274    5.790001   -0.998919
  P          1.484959    2.687177   -5.348399
  P         -4.284448    0.612840   -4.368516
  P         -1.257370   -4.961847   -3.686796
  P          5.562385    2.984465   -0.442422
  P         -4.734990    1.744463    3.380720
  P         -5.266268   -3.448779    0.349776
  P          4.997130   -2.146877   -3.275853
  P          0.889227    4.776145    4.079206
  P         -0.004314   -0.764602    6.134235
  P          4.955472   -1.986015    3.152826
  P          0.415580   -5.831080    2.214917
  S         -0.542133    4.830314   -2.125250
  S         -3.271616    4.770157    0.128554
  S         -0.203117    1.567741   -4.996557
  S          2.690770    3.267496   -3.862554
  S         -3.946290    2.015341   -2.909121
  S         -3.100229   -0.990327   -4.585834
  S         -0.080270   -3.388797   -4.036705
  S         -2.948109   -4.795948   -2.538161
  S          3.739682    3.719032   -0.070464
  S          5.836885    1.363830   -1.662201
  S         -3.194059    2.936651    4.096269
  S         -4.843982    1.251007    1.437697
  S         -5.570345   -2.014395   -1.013143
  S         -3.546949   -3.567448    1.463722
  S          3.957984   -0.949713   -4.494122
  S          4.360902   -2.614300   -1.380137
  S         -0.421668    5.881123    3.056051
  S          0.658521    2.694979    4.397459
  S          1.865074   -1.187867    5.520220
  S         -1.583351   -0.156334    4.865577
  S          3.859241   -3.567394    2.643969
  S          4.662969   -0.114320    2.328788
  S         -0.183316   -4.635542    3.692133
  S          0.469586   -5.218632    0.249967
   H          6.267910    2.709401    0.762619
   H          6.374990    4.019781   -0.984758
   H          2.213459    4.958137    3.584007
   H          6.333696   -2.290921    2.976129
   H          4.907564   -1.733262    4.551393
   H          0.109972    0.214267    7.160702
   H         -0.566674   -1.848569    6.872929
   H          1.727092   -6.335004    2.438213
   H         -0.342598   -7.034506    2.250667
   H         -6.329148   -3.394793    1.292750
   H         -5.477082   -4.741776   -0.207217
   H         -4.350786    1.288378   -5.618466
   H         -5.647576    0.245726   -4.191995
   H         -1.688599   -5.513426   -4.926333
   H         -0.523850   -6.060834   -3.158598
   H          2.183567    1.956251   -6.349273
   H          1.089556    3.835713   -6.089122
   H         -2.696791    6.648681   -1.880344
   H          6.346813   -1.710867   -3.152992
   H          5.186671   -3.397233   -3.926073
   H         -1.235691    6.735245   -0.242397
   H          1.050653    5.297034    5.396000
   H         -5.958389    2.361007    3.782403
   H         -4.751235    0.574349    4.193609
81
CoAg20_C3_IIa_S
  Ag         0.018696    0.034013   -0.038223
  Ag        -1.437936   -0.856415    2.216660
  Ag        -2.772191    0.063946   -0.173942
  Co        -1.237348   -2.266322   -0.146460
  Ag         0.966405   -2.229705    1.459264
  Ag         1.171360    0.588562    2.394500
  Ag        -1.154177    2.167864    1.369043
  Ag        -1.257362   -0.737898   -2.432531
  Ag         1.068658   -2.248771   -1.468208
  Ag         2.761496   -0.324190    0.010102
  Ag         1.457820    2.488015    0.069894
  Ag        -1.026899    2.195208   -1.449724
  Ag         1.467605    0.611110   -2.321142
  Ag        -3.601271    1.372888    2.680158
  Ag        -1.307863   -3.548039   -2.592349
  Ag         0.557779   -1.487313    4.340308
  Ag         4.011741    1.697790    1.681159
  Ag        -0.595213    1.428650   -4.401602
  Ag        -3.581643    2.909580   -0.190407
  Ag         3.839512    2.097831   -1.476603
  Ag        -0.004773   -4.729896   -0.232941
  P        -3.067969    4.044201   -3.527360
  P         2.947745    2.492983   -4.888864
  P        -1.841814   -1.894148   -5.663094
  P         2.990352   -5.133475   -1.660310
  P         3.846075    5.137823    0.657905
  P        -6.219227    0.340253    0.691016
  P        -3.743469   -4.598253   -0.768830
  P         6.271132   -0.241764   -0.419470
  P        -3.015583    4.907396    2.695963
  P        -2.527563   -0.547943    5.570977
  P         3.294462    0.575579    5.138527
  P         1.173446   -4.815513    3.934643
  S        -1.026843    3.756904   -3.511923
  S        -4.324673    2.761685   -2.654990
  S         1.803062    0.778236   -4.869818
  S         3.035358    3.737865   -3.334565
  S        -2.491677   -0.202016   -4.668099
  S        -0.383310   -3.059124   -4.964364
  S         3.022744   -3.327186   -2.571636
  S         1.339820   -6.302775   -1.594042
  S         1.889145    4.881609    0.946754
  S         5.135098    3.568927    0.367387
  S        -5.657481    2.164599    1.421429
  S        -5.158895   -0.552701   -0.751975
  S        -3.233021   -5.310070   -2.560921
  S        -2.280350   -3.873339    0.642860
  S         5.565817    0.334387   -2.198594
  S         5.044265   -0.644523    1.178281
  S        -2.993707    5.246728    0.725046
  S        -2.089989    3.287568    3.551364
  S        -0.746076    0.348490    5.637875
  S        -3.502890   -0.891697    3.793065
  S         3.127268   -1.355923    4.665680
  S         2.719668    2.063166    3.839301
  S        -0.421671   -3.823819    4.645497
  S         1.880282   -4.525248    2.052878
   H         4.388239    5.905289    1.727552
   H         4.095786    6.017193   -0.433338
   H        -2.471667    6.045369    3.353159
   H         4.639111    0.847524    5.514204
   H         2.610555    0.886469    6.346848
   H        -3.435304    0.156233    6.409623
   H        -2.499790   -1.821512    6.203313
   H         2.275308   -4.663854    4.824033
   H         0.918855   -6.208486    4.075025
   H        -4.681766   -3.531193   -0.842996
   H        -4.502292   -5.562160   -0.037804
   H        -1.522769   -1.503675   -6.993110
   H        -3.051361   -2.611008   -5.881023
   H         4.010467   -5.907570   -2.280786
   H         3.514389   -5.009318   -0.343313
   H         4.236772    2.027565   -5.270626
   H         2.575542    3.226828   -6.048976
   H        -3.452437    4.216405   -4.886080
   H         7.270141    0.653423    0.058548
   H         7.047938   -1.418769   -0.602647
   H        -3.225789    5.370692   -3.037794
   H        -4.345019    4.926498    3.205738
   H        -7.562195    0.489680    0.243871
   H        -6.411232   -0.517696    1.810104
81
CoAg20_C3_IIIa_S
 Ag        0.000032   -0.000098   -0.080516
 Ag       -1.642831    0.341497    2.138879
 Ag       -2.722290    0.621266   -0.655006
 Ag       -1.920955   -2.034937    0.337890
 Ag        0.527681   -1.592950    2.138806
 Ag        1.117914    1.253895    2.137318
 Ag       -0.801483    2.681367    0.335398
 Ag       -1.140788   -1.296021   -2.287909
 Ag        0.822346   -2.668306   -0.655606
 Ag        2.723238   -0.646308    0.335370
 Ag        1.899106    2.046287   -0.657600
 Ag       -0.552717    1.633688   -2.289240
 Ag        1.690703   -0.340025   -2.289432
 Ag       -3.434493    2.850257    1.645304
 Ag       -1.543003   -4.156810   -1.696346
 Ag        0.001699    0.002059    4.506807
 Ag        4.186040    1.550423    1.644038
 Co      -0.001648   -0.002007   -4.426793
 Ag       -2.829329    3.412308   -1.698810
 Ag        4.369988    0.742037   -1.700976
 Ag       -0.749615   -4.399072    1.648045
 P       -2.134450    2.831968   -5.130741
 P        3.518858    0.427550   -5.132223
 P       -1.391060   -3.265777   -5.128789
 P        1.293999   -6.164900   -0.745597
 P        4.690549    4.202231   -0.751661
 P       -5.986579    1.960735   -0.745343
 P       -4.173644   -4.718561    0.578570
 P        6.174060   -1.253948    0.572725
 P       -2.000146    5.973890    0.572481
 P       -3.147818    1.476828    5.069205
 P        2.851999    1.994091    5.067471
 P        0.302186   -3.462713    5.070488
 S       -0.180637    2.137179   -4.741844
 S       -3.711455    2.541924   -3.911615
 S        1.940023   -0.916342   -4.741421
 S        4.059008    1.938753   -3.914900
 S       -1.765058   -1.226044   -4.740145
 S       -0.350951   -4.486854   -3.910325
 S        2.469329   -4.572275   -0.445630
 S       -0.659840   -6.207436   -0.139584
 S        2.724354    4.424321   -0.446663
 S        5.705486    2.532203   -0.145572
 S       -5.046238    3.675066   -0.142190
 S       -5.194433    0.147035   -0.443538
 S       -4.094083   -4.224958   -1.355841
 S       -3.182080   -3.625616    2.007198
 S        5.704684   -1.433036   -1.360922
 S        4.732943   -0.942661    2.002787
 S       -1.612852    5.656081   -1.361673
 S       -1.548260    4.570672    2.002836
 S       -1.280719    2.117093    5.345460
 S       -3.892334    0.948442    3.219604
 S        2.474475    0.056973    5.346337
 S        2.767822    2.900040    3.216184
 S       -1.185990   -2.166302    5.349626
 S        1.128448   -3.844110    3.219186
  H        5.360823    5.324504   -0.188502
  H        5.023264    4.358964   -2.125776
  H       -1.335285    7.161949    0.984328
  H        4.133792    2.298289    5.603699
  H        2.021020    2.814737    5.879531
  H       -4.050885    2.436180    5.605077
  H       -3.442971    0.348135    5.882954
  H        1.428732   -3.154013    5.882158
  H       -0.075863   -4.724485    5.607222
  H       -5.534392   -4.736152    0.992268
  H       -3.822366   -6.082712    0.785312
  H       -0.761223   -3.331585   -6.402600
  H       -2.666934   -3.821397   -5.444572
  H        1.264379   -6.536659   -2.118214
  H        1.930645   -7.304341   -0.177888
  H        4.637309   -0.399433   -5.450664
  H        3.258287    1.006306   -6.405287
  H       -2.506434    2.317848   -6.403889
  H        7.178273   -0.265675    0.777529
  H        6.872318   -2.422096    0.986228
  H       -1.978680    4.214605   -5.447873
  H       -3.357212    6.351709    0.779151
  H       -6.294788    2.170380   -2.117997
  H       -7.291333    1.979621   -0.176862
81
CoAg20_C3_IIIc_S
 Ag        0.030650   -0.010466    0.070547
 Ag       -2.554097   -1.020453   -0.389784
 Ag       -2.044603    0.717394    1.979579
 Ag       -1.829312    1.844214   -0.783891
 Ag       -0.633033   -0.226898   -2.628731
 Ag       -0.255475   -2.609151   -0.863081
 Ag       -0.978885   -2.066277    2.004180
 Ag        0.072565    2.560148    1.172143
 Ag        1.083608    1.956213   -1.724881
 Ag        2.082443   -0.746781   -1.681128
 Ag        1.867351   -1.899345    1.099458
 Ag        0.677709    0.075639    2.847092
 Ag        2.560796    0.924318    0.667691
 Ag       -3.899043   -1.944801    2.304570
 Ag       -0.311357    4.449663   -1.144507
 Ag       -2.417119   -2.518659   -2.952326
 Ag        2.749141   -3.595585   -1.628067
 Ag        2.243643    2.640348    3.171053
 Co       -2.203943   -0.549293    4.356680
 Ag        4.542057   -1.157830    0.042604
 Ag       -1.327488    2.573251   -3.535607
 P        0.475431    0.870097    6.007691
 P        5.631009    1.463372    2.157338
 P        1.197723    5.857332    1.694926
 P        1.624425    4.209099   -4.392655
 P        4.300071   -4.452618    1.512387
 P       -5.029827    1.308358    3.381770
 P       -3.760839    4.638758   -1.809474
 P        5.120596   -1.471195   -3.363105
 P       -2.331749   -4.764620    3.991470
 P       -5.320917   -3.051574   -1.029790
 P       -0.131904   -5.143869   -3.244810
 P       -2.690172   -0.153563   -5.572172
 S        2.232213    0.863315    4.886653
 S       -1.521908    1.119270    5.391589
 S        4.197364    2.779281    1.510210
 S        5.257252   -0.489528    2.407674
 S        0.452299    4.428992    2.965417
 S        1.847842    5.378505   -0.135744
 S        2.835345    3.264817   -3.121740
 S       -0.242496    4.850940   -3.828593
 S        2.457045   -4.098389    2.192901
 S        4.925694   -3.770314   -0.315423
 S       -4.396007   -0.478394    4.279800
 S       -4.295183    1.943626    1.633089
 S       -2.562928    5.375191   -0.384526
 S       -3.682598    2.677210   -2.399356
 S        5.570489   -0.052846   -2.023440
 S        3.189547   -2.082565   -3.671360
 S       -0.394956   -1.610712    4.521040
 S       -2.585035   -4.040305    1.970846
 S       -3.776586   -4.197427   -1.599767
 S       -5.079624   -1.306072    0.016340
 S       -0.549674   -3.568363   -4.399083
 S        0.672200   -4.953725   -1.356418
 S       -3.921969   -0.789942   -4.133105
 S       -0.853849    0.635494   -5.134403
  H        4.541013   -5.855207    1.526366
  H        5.295041   -4.008766    2.427534
  H       -1.027003   -5.341521    3.834884
  H        0.720074   -6.027908   -3.962922
  H       -1.273524   -5.967008   -3.042868
  H       -6.222333   -3.872463   -0.297795
  H       -6.131917   -2.701629   -2.145818
  H       -2.421277   -1.176882   -6.523922
  H       -3.387635    0.785215   -6.382103
  H       -5.108646    4.871744   -1.420607
  H       -3.694054    5.423709   -2.995639
  H        2.236551    6.544926    2.381999
  H        0.192767    6.864394    1.661407
  H        2.283124    5.364345   -4.900582
  H        1.442934    3.470120   -5.595528
  H        6.726336    1.671678    1.273655
  H        6.170271    1.964794    3.374121
  H        0.583123    2.035298    6.821427
  H        5.908543   -2.639044   -3.157419
  H        5.598694   -1.054573   -4.636040
  H        0.646960   -0.134429    6.995501
  H       -2.954667   -6.038641    3.737907
  H       -4.809152    2.261370    4.415314
  H       -6.456921    1.286506    3.350531
81
RhAg20_T_I_S
  Rh          0.000000    0.000000    0.000000
  Ag         -2.380639   -0.008637   -1.431699
  Ag          1.431699    2.380639   -0.008637
  Ag         -1.431699    2.380639    0.008637
  Ag         -0.008637   -1.431699   -2.380639
  Ag          0.008637    1.431699   -2.380639
  Ag         -2.380639    0.008637    1.431699
  Ag          2.380639   -0.008637    1.431699
  Ag         -1.431699   -2.380639   -0.008637
  Ag          1.431699   -2.380639    0.008637
  Ag         -0.008637    1.431699    2.380639
  Ag          0.008637   -1.431699    2.380639
  Ag          2.380639    0.008637   -1.431699
  Ag         -2.697685    2.697685   -2.697685
  S         -4.564546    0.988543   -2.491840
  S         -2.491840    4.564546   -0.988543
  S         -0.988543    2.491840   -4.564546
  Ag         -2.679471   -2.679471   -2.679471
  S         -3.053987   -1.245816   -4.797114
  S         -4.797114   -3.053987   -1.245816
  S         -1.245816   -4.797114   -3.053987
  S          1.245816    4.797114   -3.053987
  Ag          2.679471    2.679471   -2.679471
  S         -1.245816    4.797114    3.053987
  Ag         -2.679471    2.679471    2.679471
  Ag          2.697685    2.697685    2.697685
  S          2.491840    4.564546    0.988543
  P         -4.614319   -0.151062   -4.197533
  P         -4.197533   -4.614319   -0.151062
  S         -2.491840   -4.564546    0.988543
  S          0.988543   -2.491840   -4.564546
  P         -0.151062   -4.197533   -4.614319
  P          4.614319    0.151062   -4.197533
  S          3.053987    1.245816   -4.797114
  Ag          2.697685   -2.697685   -2.697685
  P         -4.197533    4.614319    0.151062
  S         -4.797114    3.053987    1.245816
  S         -4.564546   -0.988543    2.491840
  P         -4.614319    0.151062    4.197533
  Ag         -2.697685   -2.697685    2.697685
  P         -0.151062    4.197533    4.614319
  S          0.988543    2.491840    4.564546
  P          0.151062    4.197533   -4.614319
  P          4.197533    4.614319   -0.151062
  S          4.564546   -0.988543   -2.491840
  P          4.614319   -0.151062    4.197533
  S          4.564546    0.988543    2.491840
  S          3.053987   -1.245816    4.797114
  Ag          2.679471   -2.679471    2.679471
  S         -3.053987    1.245816    4.797114
  S          4.797114    3.053987   -1.245816
  S          4.797114   -3.053987    1.245816
  P          4.197533   -4.614319    0.151062
  S          2.491840   -4.564546   -0.988543
  S          1.245816   -4.797114    3.053987
  P          0.151062   -4.197533    4.614319
  S         -0.988543   -2.491840    4.564546
   H        -4.041621   -5.782687   -0.948625
   H        -5.270719   -5.013535    0.693370
   H        -5.782687   -0.948625   -4.041621
   H        -5.013535    0.693370   -5.270719
   H        -0.948625   -4.041621   -5.782687
   H         0.693370   -5.270719   -5.013535
   H         4.041621   -5.782687    0.948625
   H         5.270719   -5.013535   -0.693370
   H        -0.693370   -5.270719    5.013535
   H         5.782687    0.948625   -4.041621
   H         5.013535   -0.693370   -5.270719
   H         4.041621    5.782687   -0.948625
   H         5.270719    5.013535    0.693370
   H         0.948625    4.041621   -5.782687
   H        -0.693370    5.270719   -5.013535
   H         5.782687   -0.948625    4.041621
   H         5.013535    0.693370    5.270719
   H         0.693370    5.270719    5.013535
   H        -0.948625    4.041621    5.782687
   H        -4.041621    5.782687    0.948625
   H        -5.270719    5.013535   -0.693370
   H        -5.782687    0.948625    4.041621
   H        -5.013535   -0.693370    5.270719
   H         0.948625   -4.041621    5.782687
81
RhAg20_T_II_S
 Ag           0.021738   -0.020067   -0.010575
 Rh          -2.041021    0.551406    1.796303
 Ag           2.211767    1.751365    0.079056
 Ag           0.807765    0.888493    2.536163
 Ag          -2.474457    1.114405   -0.885772
 Ag          -0.531193    2.665262    0.532292
 Ag          -0.422044   -1.682254    2.249383
 Ag           2.034039   -0.543022   -1.913101
 Ag          -2.314788   -1.630763    0.037229
 Ag          -0.848621   -1.022181   -2.436752
 Ag           2.329670   -1.118930    1.102415
 Ag           0.570864   -2.677588   -0.576447
 Ag           0.313031    1.803727   -2.110789
 Ag          -1.125845    2.904376    3.392495
 S          -3.193370    1.483071    3.492206
 S           1.185046    2.715878    4.399872
 S          -1.438471    4.847714    1.665687
 Ag          -4.628725   -0.089739    0.735023
 S          -6.231083    1.789551    1.693710
 S          -5.080767   -2.311376    2.123113
 S          -5.506933   -0.454277   -1.779036
 S           1.971044    5.574057    1.071737
 Ag           1.409893    4.278697   -1.092198
 S           4.316145   -0.197941    3.864137
 Ag           1.996109   -1.373998    3.992028
 Ag           4.637461    0.021523   -0.528450
 S           4.722349    2.280246    0.607497
 P          -4.693435    2.674777    2.603487
 P          -5.007913   -3.686819    0.694278
 S          -3.326967   -3.970451   -0.479398
 S          -3.826515    2.585745   -2.512176
 P          -5.554497    1.469812   -2.278624
 P          -0.096461    4.440726   -4.336622
 S          -0.493000    5.253280   -2.557737
 Ag          -2.137106    1.326601   -3.876652
 P           1.144221    1.420862    5.993315
 S           0.478745   -0.460396    5.848940
 S          -1.373447   -3.756737    3.523326
 P           0.358399   -4.486512    4.344853
 Ag          -1.362607   -4.299482    1.052616
 P           5.346113   -1.525459    2.782880
 S           4.770036   -2.073728    0.889174
 P           0.131230    6.160069    1.580985
 P           4.916642    3.723760   -0.848699
 S           0.031792    2.405753   -4.625578
 P           4.728285   -2.013590   -3.670196
 S           4.394029   -0.086333   -3.043004
 S           3.694443   -3.577681   -2.982721
 Ag           1.230493   -2.859157   -3.429768
 S           2.171481   -3.923578    3.710348
 S           3.666092    3.869910   -2.395784
 S           0.935904   -1.484434   -5.617472
 P          -1.032516   -1.654932   -5.895880
 S          -2.419470   -1.122167   -4.466538
 S          -0.418723   -4.852417   -3.240045
 P           0.452911   -5.927143   -1.799319
 S           0.829885   -5.164216    0.073365
  H         -6.042025   -3.522947   -0.269837
  H         -5.345429   -4.964870    1.222570
  H         -5.172908    3.524146    3.645423
  H         -4.031942    3.618181    1.773359
  H         -6.312227    2.237758   -1.351529
  H         -6.303124    1.641232   -3.476978
  H         -1.401870   -2.986974   -6.233255
  H         -1.386356   -0.971869   -7.092230
  H         -0.281836   -7.131808   -1.619503
  H          1.122830    4.931913   -4.881614
  H         -1.029944    4.939547   -5.287163
  H          4.976634    4.936245   -0.106754
  H          6.250095    3.643100   -1.338119
  H         -0.316857    7.223845    0.747325
  H          0.195692    6.825429    2.836728
  H          4.650924   -1.918992   -5.088047
  H          6.114840   -2.283712   -3.501102
  H          6.702364   -1.102317    2.711420
  H          5.488685   -2.763142    3.469866
  H          2.474142    1.465806    6.497590
  H          0.438358    2.061422    7.048816
  H          0.205094   -4.259686    5.741206
  H          0.295160   -5.906651    4.299019
  H          1.709181   -6.445427   -2.220820
81
RhAg20_T_IIIa_S
  Ag           0.001448    0.001119   -0.037913
  Ag          -1.476987   -0.855985   -2.289517
  Ag           2.402012    1.379531   -0.645939
  Ag          -0.048607    1.794686   -2.221770
  Ag          -0.018385   -2.740865   -0.748961
  Ag           1.536176   -0.769474   -2.284015
  Ag          -2.379407    1.411944   -0.648135
  Ag           1.495506    0.688054    2.227118
  Ag          -2.400198   -1.409759    0.379312
  Ag          -0.105208   -1.719040    2.167485
  Ag          -0.013813    2.767399    0.484224
  Ag          -1.392467    0.868014    2.228923
  Ag           2.414870   -1.387470    0.384541
  Rh           0.006529    0.110096   -4.471220
  S          -2.168461   -0.675105   -4.738989
  S           0.407956    2.394889   -4.658968
  S           1.777945   -1.373772   -4.751493
  Ag          -2.782796   -3.460023   -1.646818
  S          -1.771474   -4.181043   -3.841064
  S          -5.152594   -2.437731   -1.518933
  S          -2.391133   -5.231047    0.251163
  S           4.600279    0.683865   -3.721857
  Ag           4.431636   -0.618337   -1.566702
  S           0.419592    5.741530   -1.301941
  Ag          -1.646977    4.198506   -1.453961
  Ag           2.709939    3.397560    1.630881
  S           3.950097    3.471737   -0.559597
  P          -2.408094   -2.720507   -5.086434
  P          -5.611055   -2.710149    0.404502
  S          -4.483099   -1.903530    1.926058
  S           1.008492   -5.135253   -0.768152
  P          -0.779809   -6.124844   -0.516869
  P           5.144180   -3.514779    0.405753
  S           4.732746   -3.184214   -1.519175
  Ag           1.620473   -4.101889    1.445450
  P          -1.250075    3.635632   -4.929267
  S          -2.810882    3.766253   -3.650885
  S          -4.966794    1.702157   -0.610668
  P          -4.941650    3.737682   -0.301375
  Ag          -4.337737    0.585243    1.558536
  P           0.455816    6.191513    0.642331
  S           0.632882    4.748405    2.099582
  P           3.678625   -0.554063   -5.027865
  P           5.705585    2.421783   -0.322383
  S           3.839097   -2.998803    1.911827
  P           2.607394    2.210363    5.185428
  S           3.534652    1.772496    3.398655
  S           0.623873    2.284622    5.390883
  Ag          -0.003532   -0.114472    4.601845
  S          -3.361050    4.675196    0.477341
  S           5.742335    0.555094    0.383050
  S           1.776422   -1.884281    5.289600
  P           0.718876   -3.557920    5.040583
  S          -0.163992   -4.069590    3.251274
  S          -2.412117   -0.800176    5.308902
  P          -3.338474    0.959592    5.146656
  S          -3.379557    2.047402    3.397810
   H         -5.686535   -4.090602    0.740665
   H         -6.959576   -2.310952    0.619720
   H         -3.791900   -2.898618   -5.390375
   H         -1.830859   -3.013320   -6.354046
   H         -1.044826   -6.675660   -1.800893
   H         -0.501338   -7.301658    0.232570
   H         -0.347764   -3.647330    5.978045
   H          1.514591   -4.667351    5.439885
   H         -4.688305    0.808319    5.569168
   H          6.366329   -2.901600    0.799202
   H          5.469083   -4.888902    0.579844
   H          6.330228    2.516312   -1.596387
   H          6.569720    3.231949    0.465765
   H          4.528372   -1.656141   -5.347625
   H          3.674446    0.132460   -6.274624
   H          3.193763    1.292271    6.100663
   H          3.162508    3.435593    5.648141
   H          1.475964    7.155487    0.875254
   H         -0.697184    6.925295    1.038118
   H         -0.718182    4.934147   -5.193789
   H         -1.814250    3.329921   -6.199666
   H         -5.303119    4.276567   -1.566783
   H         -6.094812    4.054398    0.469466
   H         -2.862943    1.892040    6.110411
81
RhAg20_T_IIIb_S
 Ag       -0.000178   -0.000047   -0.037015
 Ag        0.324494    1.640359    2.206505
 Ag       -1.421877    1.019693   -2.257982
 Ag        0.373518    2.732971   -0.689078
 Ag       -1.564546   -0.545343    2.217810
 Ag       -2.212193    1.676133    0.427944
 Ag        2.560472    1.079646    0.405621
 Ag       -0.190326   -1.735276   -2.261094
 Ag        1.272671   -1.088480    2.204666
 Ag       -0.342567   -2.755073    0.422973
 Ag        1.579432    0.708601   -2.271857
 Ag        2.175607   -1.694198   -0.693396
 Ag       -2.559317   -1.040894   -0.671211
 Ag       -1.070241    4.244432    1.543978
 S        0.696085    3.937054    3.341138
 S       -0.339857    5.236213   -0.652130
 S       -3.412110    3.427245    1.994494
 Ag        0.022094    0.004289    4.608087
 S       -1.508261    1.976445    5.340337
 S        2.500768    0.347845    5.323601
 S       -0.913923   -2.310492    5.341200
 S       -4.276313    3.810817   -1.427520
 Ag       -4.310631    1.230468   -1.537854
 S        2.299986    4.005118   -3.750503
 Ag        3.211676    3.109458   -1.575220
 Rh        -0.021916   -0.004101   -4.470182
 S       -1.586890    1.700322   -4.712605
 P       -0.242766    3.503872    5.122886
 P        3.189465   -1.512765    5.111875
 S        3.082955   -2.551703    3.336284
 S       -3.730192   -1.374320    3.368422
 P       -2.871308   -1.978555    5.140677
 P       -5.972257   -1.643867   -0.356186
 S       -5.763067    0.194047    0.392947
 Ag       -3.129050   -3.052386    1.560208
 P        1.559391    5.990999   -0.397775
 S        3.050620    4.894353    0.348086
 S        4.687502    1.252370    1.956815
 P        5.913511    1.948470    0.457007
 Ag        4.221081   -1.187049    1.523027
 P        2.736966    2.503487   -5.031876
 S        2.234979    0.498627   -4.729698
 P       -4.640709    4.143890    0.506364
 P       -3.575838    1.132812   -5.001708
 S       -4.370711   -2.910370   -0.625297
 P        0.765312   -3.649562   -5.017641
 S       -0.717782   -2.210683   -4.712879
 S        2.292464   -4.015697   -3.744372
 Ag        1.077405   -4.344222   -1.558429
 S        5.429657    1.790946   -1.473071
 S       -4.648142    0.001190   -3.714450
 S       -1.172409   -5.605219   -1.433821
 P       -1.264072   -6.092203    0.499727
 S       -1.246522   -4.673421    1.991108
 S        2.716162   -5.087885    0.357391
 P        4.406608   -4.348565   -0.403120
 S        4.700556   -2.327603   -0.669721
  H        2.598727   -2.399826    6.054567
  H        4.548462   -1.549733    5.530433
  H        0.827959    3.433169    6.057229
  H       -0.887225    4.697894    5.550017
  H       -3.338645   -1.020340    6.082967
  H       -3.579065   -3.136040    5.568114
  H       -0.217221   -6.980934    0.872217
  H       -2.402292   -6.918113    0.715213
  H        5.507568   -4.829737    0.358778
  H       -6.603995   -1.624758   -1.630139
  H       -6.935056   -2.352576    0.415099
  H       -4.279358    2.337873   -5.304895
  H       -3.655884    0.470341   -6.258776
  H       -5.931572    3.683449    0.888719
  H       -4.785753    5.543672    0.715255
  H        0.070071   -4.860407   -5.316785
  H        1.368029   -3.385928   -6.279710
  H        2.196961    2.897459   -6.288366
  H        4.130843    2.508430   -5.341869
  H        1.884659    6.522304   -1.676150
  H        1.431677    7.182740    0.368752
  H        6.166089    3.297671    0.831603
  H        7.198305    1.372090    0.659948
  H        4.695969   -4.902352   -1.680612
81
RhAg20_C3_I_S
  Rh       -0.001319    0.002784    0.017835
  Ag       -0.501841   -1.882712   -1.947754
  Ag       -0.983828   -2.480430    0.851171
  Ag       -2.665766   -0.582513   -0.486101
  Ag       -1.038749    0.975910   -2.357166
  Ag        1.729167    0.016101   -2.142756
  Ag        1.794852   -2.105787   -0.144503
  Ag       -1.740132   -0.023501    2.181911
  Ag       -1.760086    2.172849    0.186954
  Ag        0.911587    2.490249   -0.804324
  Ag        2.696039    0.527576    0.545178
  Ag        1.050771   -0.971204    2.395979
  Ag        0.493058    1.900730    1.982887
  Ag        0.673677   -4.591849   -1.091644
  Ag       -4.299387    1.254367    1.340844
  Ag        0.137273   -0.627776   -4.542713
  Ag        3.549805    2.490261   -1.976868
  Ag       -0.138903    0.637787    4.635518
  Ag        1.163915   -3.943779    2.223177
  Ag        2.992551    3.360153    1.266672
  Ag       -4.070859    1.389169   -2.053797
  P        1.249331   -2.672950    5.482734
  P        2.096641    3.578369    4.639543
  P       -3.788285    1.161207    4.798950
  P       -4.377824    4.507792   -0.564106
  P        6.111252    1.554251    0.161876
  P       -1.748999   -5.981729    0.972156
  P       -6.242435   -1.012214   -0.457151
  P        2.326092    5.786084   -1.144059
  P        3.950132   -4.941604    0.383525
  P        0.076235   -4.099381   -4.688118
  P        3.158146    0.929717   -5.287032
  P       -2.774441    1.030026   -5.476734
  S        1.917498   -0.831523    4.867894
  S       -0.106575   -3.703632    4.434936
  S        0.126877    3.136085    4.264610
  S        3.584188    2.669324    3.661125
  S       -2.456910   -0.396955    4.674271
  S       -3.817308    2.632967    3.446076
  S       -2.582417    4.572284    0.305017
  S       -5.518150    2.807371   -0.530006
  S        5.128213    0.123018    1.146385
  S        5.226105    3.347104   -0.278198
  S        0.290892   -6.137762    0.882081
  S       -2.640335   -4.282377    1.519939
  S       -5.784702   -0.818955    1.480925
  S       -4.796918   -1.098313   -1.906577
  S        1.948135    5.647000    0.815611
  S        1.770000    4.317197   -2.460863
  S        3.705964   -4.197988    2.224191
  S        3.194680   -4.001702   -1.272636
  S        1.545436   -2.774011   -4.932353
  S       -1.003448   -4.234026   -2.945376
  S        1.260647    1.496859   -5.524546
  S        3.942511    0.472167   -3.444624
  S       -2.326808   -0.906428   -5.305176
  S       -2.627358    2.336687   -3.898117
   H        6.664500    1.071894   -1.057831
   H        7.303230    1.873553    0.872303
   H        5.344017   -5.087216    0.138941
   H        4.008422    1.909597   -5.870629
   H        3.470805   -0.206970   -6.083518
   H        0.576669   -5.400377   -4.971663
   H       -0.919679   -3.968585   -5.695780
   H       -2.014874    1.653882   -6.505402
   H       -4.090334    1.155232   -6.002132
   H       -7.020758   -2.191692   -0.620894
   H       -7.182623   -0.022844   -0.863132
   H       -3.657765    1.735569    6.094152
   H       -5.056020    0.526317    4.920191
   H       -5.196577    5.536895   -0.018231
   H       -4.320583    4.923641   -1.924198
   H        2.165631    4.994228    4.512898
   H        2.312998    3.429374    6.037877
   H        0.785005   -2.537472    6.820788
   H        3.702577    6.061924   -1.383101
   H        1.734191    6.983791   -1.632895
   H        2.440356   -3.422896    5.693171
   H        3.533301   -6.301645    0.319904
   H       -2.181109   -7.032439    1.830506
   H       -2.240966   -6.456112   -0.276318
81
RhAg20_C3_IIb_S
Ag           0.020549   -0.044446   -0.063310
Rh          1.578538   -0.090287   -2.395416
Ag           0.665090   -2.519185   -1.227132
Ag          -1.369599   -0.836427   -2.374727
Ag          -0.451984    1.916684   -2.155844
Ag           2.081059    1.876698   -0.491215
Ag           2.717349   -0.890569    0.252243
Ag          -1.995674   -1.998052    0.232086
Ag          -2.619126    0.835244   -0.263208
Ag          -0.509030    2.542929    0.757560
Ag           1.388365    0.800703    2.230303
Ag           0.542779   -2.015130    1.823263
Ag          -1.444146    0.198502    2.339215
Ag           3.597367   -2.514119   -1.873952
Ag          -4.445845   -1.236268   -1.256673
Ag           2.222904    2.810705   -3.311609
Ag           1.596170    4.152966    1.920102
Ag          -2.038370   -2.579787    3.244444
Ag           2.454399   -3.926666    0.634340
Ag          -0.348492    2.436539    3.814981
Ag          -3.388985    1.149611   -3.226078
P           0.651996   -5.039974    3.453531
P          -2.415125    0.212573    5.674803
P          -4.950955   -3.546518    1.321710
P          -5.664919    2.335430   -1.075516
P           3.579112    2.594461    4.282199
P           1.889029   -5.355096   -2.764380
P          -4.029158   -2.113446   -4.565185
P          -2.001091    5.214725    2.333330
P           5.711039   -2.786446    1.207989
P           4.825156    0.428969   -3.533324
P           3.809561    4.871986   -1.165684
P          -2.045230    4.147981   -4.770857
S           0.254478   -3.162923    4.181243
S           0.546379   -5.423550    1.490406
S          -3.354139   -0.560155    4.015028
S          -0.465420    0.650187    5.696026
S          -2.986333   -4.126249    1.463848
S          -5.456112   -1.628489    1.059118
S          -4.578704    2.166870    0.607643
S          -5.806837    0.775052   -2.388282
S           3.325975    0.656522    3.820069
S           1.998891    3.884765    4.384936
S           3.548731   -5.012785   -1.603874
S           0.062780   -4.790233   -2.178410
S          -4.358362   -3.172283   -2.899863
S          -2.492088   -0.757782   -4.691837
S          -1.750683    4.543265    4.200469
S          -0.529039    5.118427    0.894160
S           4.276033   -3.537856    2.384887
S           5.317849   -1.310518   -0.139202
S           4.727563    2.295053   -4.208415
S           3.235845   -0.941804   -3.778844
S           2.296068    5.165864   -2.432697
S           3.647840    3.629688    0.473905
S           0.826646    0.992258   -4.192712
S          -2.364491    3.386274   -2.779117
H          4.565780    3.189054    3.446503
H          4.230885    2.657066    5.545682
H          6.760792   -2.306901    2.039338
H          4.251206    6.126913   -0.662305
H          4.966912    4.400445   -1.842529
H          5.188119    0.373472   -2.161330
H          5.915758   -0.256848   -4.138755
H         -1.213834    3.113409   -5.309912
H         -0.906989    4.974061   -4.482586
H         -3.824889   -3.022231   -5.640081
H         -5.213501   -1.455656   -5.001880
H         -5.625301   -4.043329    2.471907
H         -5.499571   -4.383703    0.310423
H         -6.994722    2.671142   -0.696725
H         -5.277322    3.481103   -1.821780
H         -3.215019    1.337591    6.017654
H         -2.695388   -0.655386    6.766899
H         -0.181786   -5.960886    4.146440
H         -2.375200    6.586467    2.395064
H         -3.150295    4.641873    1.720518
H          1.925366   -5.375050    3.992413
H          6.390558   -3.822556    0.505835
H          1.873803   -6.757657   -3.002462
H          2.198611   -4.869484   -4.064672
81
RhAg20_C3_IIIb_S
  Ag        0.000107   -0.000119   -0.012239
  Ag       -1.703161    0.057176   -2.326772
  Ag       -2.771177    0.101065    0.433616
  Ag       -1.298348    2.411609   -0.574419
  Ag        0.901535    1.447712   -2.326024
  Ag        0.803290   -1.503546   -2.326719
  Ag       -1.439193   -2.330291   -0.575753
  Ag       -0.819504    1.512914    2.189908
  Ag        1.473381    2.348972    0.434827
  Ag        2.738032   -0.081059   -0.574638
  Ag        1.297686   -2.450658    0.434052
  Ag       -0.901647   -1.466574    2.189249
  Ag        1.719840   -0.047908    2.190009
  Ag       -4.091618   -1.899112   -1.678581
  Ag       -0.342806    4.386531    1.636224
  Rh        0.001034    0.001027   -4.532289
  Ag        3.691861   -2.593312   -1.677032
  Ag       -0.000678   -0.000954    4.609396
  Ag       -3.628351   -2.490902    1.633715
  Ag        3.970702   -1.896505    1.635377
  Ag        0.400221    4.494472   -1.675733
  P      -2.707907   -2.411274    5.037907
  P       3.439208   -1.140997    5.039905
  P      -0.734961    3.548483    5.039594
  P       2.986457    5.528204    0.333428
  P       3.294798   -5.350208    0.331942
  P      -6.281787   -0.178171    0.332350
  P      -2.838282    5.586273   -0.491243
  P       6.257333   -0.336507   -0.491195
  P      -3.420807   -5.250826   -0.494093
  P      -3.387699   -0.819118   -5.033094
  P       2.407109   -2.523214   -5.032054
  P       0.983961    3.346505   -5.030626
  S      -0.695291   -2.460387    4.680300
  S      -3.945746   -1.338895    3.877403
  S       2.476373    0.626900    4.681190
  S       3.131190   -2.748710    3.878328
  S      -1.783404    1.830041    4.680917
  S       0.813205    4.085087    3.880125
  S       3.474004    3.750838    1.109130
  S       1.034741    6.135176    0.171846
  S       1.512051   -4.884162    1.108329
  S       4.796170   -3.963307    0.170187
  S      -5.830525   -2.171399    0.168343
  S      -4.985604    1.132995    1.106260
  S      -2.805609    4.953115    1.413300
  S      -2.163310    4.415549   -2.025832
  S       5.692632   -0.046909    1.413165
  S       4.906284   -0.333775   -2.026041
  S      -2.889874   -4.907636    1.411065
  S      -2.742188   -4.080942   -2.027756
  S      -1.561287   -1.682905   -5.007036
  S      -4.211327   -0.030139   -3.305056
  S       2.240515   -0.509668   -5.005633
  S       2.134436   -3.631549   -3.304651
  S      -0.676724    2.195870   -5.005693
  S       2.078868    3.664325   -3.302261
   H       3.169411   -5.945485   -0.954006
   H       3.839182   -6.436832    1.072822
   H      -3.046460   -6.584158   -0.818386
   H       3.654552   -2.939400   -5.594882
   H       1.489091   -3.127066   -5.938219
   H      -4.372597   -1.690080   -5.596659
   H      -3.450684    0.278660   -5.938257
   H       1.966678    2.853206   -5.935830
   H       0.721570    4.635064   -5.593564
   H      -4.180648    5.927279   -0.814996
   H      -2.209480    6.857501   -0.614342
   H      -0.285650    3.524478    6.389321
   H      -1.719687    4.573222    5.108168
   H       3.655393    6.542552    1.074797
   H       3.564847    5.717829   -0.952385
   H       4.819025   -0.800887    5.110794
   H       3.191740   -1.519445    6.388868
   H      -2.912649   -2.009691    6.387356
   H       7.041987   -1.517967   -0.613710
   H       7.225522    0.653872   -0.814973
   H      -3.103171   -3.776401    5.106641
   H      -4.836174   -5.339961   -0.618077
   H      -7.493441   -0.107366    1.075914
   H      -6.737691    0.228462   -0.952420
81
RhAg20_C3_IIId_S
  Ag          0.032976   -0.015512   -0.037399
  Ag         -1.136050   -0.006233    2.554386
  Ag         -2.857628    0.281145    0.207501
  Ag         -1.530257   -2.244889    0.568376
  Ag          1.165690   -1.761580    1.834418
  Ag          1.455037    1.130694    2.090640
  Ag         -0.972954    2.437495    0.969569
  Ag         -1.592617   -1.108653   -2.033587
  Ag          1.033669   -2.434083   -1.059835
  Ag          2.814001   -0.323825   -0.207299
  Ag          1.411767    2.353798   -0.631959
  Ag         -1.277792    1.893996   -1.728051
  Ag          1.214894    0.106269   -2.550189
  Rh         -3.295709    2.005808    2.435331
  Ag         -1.207643   -4.099406   -1.911222
  Ag          1.002677   -0.554218    4.496008
  Ag          4.327456    1.862331    0.969139
  Ag         -1.122349    0.686548   -4.454245
  Ag         -3.672084    2.972461   -0.204306
  Ag          3.716500    1.625546   -2.283491
  Ag          0.140365   -4.561578    1.109000
  P        -3.349990    3.632396   -3.717000
  P         2.345737    1.390555   -5.563464
  P        -2.189496   -2.777997   -5.036424
  P         2.160619   -5.786605   -1.453266
  P         3.860049    4.977905   -0.468811
  P        -5.895136   -0.072604    1.173351
  P        -3.371515   -5.294205    0.608742
  P         6.322337   -0.380173   -0.982607
  P        -2.276697    5.587743    1.596261
  P        -1.905043    1.112943    5.773198
  P         3.844558    1.493045    4.597274
  P         1.523520   -4.067116    4.482506
  S        -1.359866    3.148470   -4.007573
  S        -4.545801    2.495435   -2.602023
  S         1.158324   -0.232101   -5.124110
  S         2.629268    2.875439   -4.256931
  S        -2.959220   -1.042765   -4.254855
  S        -0.515469   -3.608689   -4.312735
  S         2.718146   -4.016816   -2.184365
  S         0.223289   -6.138191   -0.879303
  S         1.902644    4.822903   -0.854723
  S         5.150504    3.433878   -0.840932
  S        -5.468152    1.887869    1.646873
  S        -5.005674   -0.983202   -0.385836
  S        -3.591103   -4.670557   -1.280146
  S        -2.273346   -4.259523    2.001194
  S         5.453884   -0.203272   -2.774712
  S         5.243743   -0.528791    0.758740
  S        -3.650846    5.578064    0.147043
  S        -1.876627    3.920960    2.809875
  S         0.067531    1.511429    5.652841
  S        -3.062790    0.473191    4.160536
  S         3.626812   -0.486747    4.535450
  S         3.229457    2.722935    3.059275
  S         0.043095   -2.873806    5.087953
  S         2.178290   -4.093811    2.535236
   H         4.092427    5.390711    0.872934
   H         4.379166    6.098092   -1.177136
   H        -1.021940    6.048597    1.101827
   H         5.209203    1.808305    4.845716
   H         3.217381    2.060423    5.740263
   H        -2.517565    2.276358    6.317269
   H        -2.172156    0.168769    6.809719
   H         2.712735   -3.858961    5.235289
   H         1.210978   -5.407717    4.841811
   H        -4.666185   -5.439997    1.177982
   H        -2.912561   -6.640996    0.659161
   H        -2.023169   -2.591182   -6.436590
   H        -3.284801   -3.685545   -5.016708
   H         2.473270   -6.808269   -2.394091
   H         2.979134   -6.186337   -0.359833
   H         3.573396    0.811903   -5.990689
   H         1.873873    1.940877   -6.787584
   H        -3.919223    3.803946   -5.010360
   H         7.287308    0.645761   -0.774805
   H         7.163864   -1.526523   -1.000768
   H        -3.296319    4.976361   -3.256836
   H        -2.570438    6.621947    2.530984
   H        -7.310668   -0.172321    1.011775
   H        -5.708270   -0.845083    2.355750
81
RhAg20_C3_IIa_S
   Ag         0.035724    0.003809   -0.044042
   Ag        -0.065308    1.103490    2.544217
   Ag        -0.903511    2.620206    0.196764
   Rh        -2.490941    0.398299    1.071316
   Ag        -0.817034   -1.618254    2.172811
   Ag         2.024013   -0.807716    1.681825
   Ag         2.067963    1.906650    0.431976
   Ag        -2.117853    0.851826   -1.689403
   Ag        -2.154865   -1.850873   -0.464993
   Ag         0.667536   -2.681068   -0.233274
   Ag         2.581042   -0.441830   -1.229897
   Ag         0.809134    1.726042   -2.095241
   Ag        -0.064132   -1.213424   -2.530881
   Ag         1.240694    3.991544    2.267750
   Ag        -4.590587   -0.195855   -0.717383
   Ag         1.076469   -0.913471    4.428115
   Ag         3.506776   -3.081379    0.173896
   Ag        -0.973605    0.938581   -4.464071
   Ag         1.144321    4.391629   -0.933097
   Ag         2.370849   -2.858110   -2.746021
   Ag        -4.185633   -1.783935    1.743265
   P         0.724263    4.219016   -4.470529
   P         0.836541   -2.003846   -5.824106
   P        -4.683927    0.800111   -4.053155
   P        -3.733003   -4.815369    0.389393
   P         5.920729   -1.653270   -1.853428
   P        -1.413013    5.990860    1.366200
   P        -5.765783    1.576124    1.748161
   P         1.703415   -5.965117   -1.085523
   P         4.346309    4.659319    0.611766
   P         1.268471    2.354157    5.516402
   P         4.066415   -2.683903    3.813287
   P        -1.570610   -2.779089    5.434601
   S         1.196429    2.217052   -4.610871
   S        -0.360057    4.948201   -2.961581
   S        -0.962818   -1.547641   -4.926281
   S         2.587904   -1.564351   -4.977826
   S        -3.098416    2.090549   -3.755586
   S        -4.796509   -0.978628   -3.159030
   S        -2.685452   -4.149353   -1.212656
   S        -5.351136   -3.851754    1.129438
   S         4.986559    0.105343   -1.987438
   S         4.904315   -3.433308   -1.914447
   S         0.606259    6.142457    1.083776
   S        -2.481865    4.574614    0.441549
   S        -6.808154    0.752263    0.259238
   S        -4.073135    0.639649    2.615501
   S         1.283162   -5.173974   -2.872711
   S         1.691870   -4.874903    0.656089
   S         3.681123    4.721229   -1.272897
   S         3.700161    3.266939    1.975797
   S         2.682616    1.062169    4.959001
   S        -0.125617    3.084810    4.188497
   S         2.219996   -3.240948    4.318174
   S         4.442823   -1.654552    2.075405
   S        -0.999562   -0.910338    5.908532
   S        -2.090791   -3.303781    3.548023
    H         6.751950   -1.705970   -0.698970
    H         6.904504   -1.747540   -2.878348
    H         5.762453    4.530900    0.585097
    H         4.915601   -3.825056    3.816513
    H         4.678491   -1.891794    4.824432
    H         1.880100    3.485101    6.124854
    H         0.487310    1.849308    6.591931
    H        -0.590637   -3.705673    5.892625
    H        -2.665269   -3.125678    6.275551
    H        -5.315872    2.885600    1.427162
    H        -6.621517    1.859101    2.854694
    H        -4.821334    0.619653   -5.457372
    H        -5.817353    1.614660   -3.777797
    H        -4.164838   -6.129466    0.055530
    H        -2.832751   -5.089813    1.455706
    H         0.716820   -3.389486   -6.123876
    H         0.799926   -1.445710   -7.131922
    H         0.114554    4.589784   -5.701210
    H         2.949128   -6.654832   -1.106154
    H         0.813827   -7.049823   -0.853831
    H         1.982973    4.870876   -4.591627
    H         4.215172    5.928129    1.244708
    H        -1.952259    7.265512    1.033076
    H        -1.634560    5.976541    2.771977
81
RhAg20_C3_IIIa_S
 Ag         -0.000049   -0.000085   -0.064350
 Ag          0.535508   -1.582550    2.171665
 Ag          0.837768   -2.659049   -0.647594
 Ag          2.726570   -0.614376    0.364146
 Ag          1.119840    1.253055    2.163973
 Ag         -1.627974    0.341570    2.177105
 Ag         -1.893465   -2.051942    0.386140
 Ag          1.713414   -0.318477   -2.266783
 Ag          1.879078    2.055585   -0.660430
 Ag         -0.827897    2.668352    0.372452
 Ag         -2.724723    0.599962   -0.637443
 Ag         -1.143669   -1.338559   -2.252581
 Ag         -0.597647    1.645248   -2.260427
 Ag         -0.731438   -4.398015    1.743513
 Ag          4.416250    0.763570   -1.659755
 Ag          0.019596    0.008454    4.556203
 Ag         -3.433390    2.846181    1.741899
 Rh         -0.018875   -0.008335   -4.452679
 Ag         -1.554605   -4.216412   -1.625651
 Ag         -2.883251    3.441844   -1.635313
 Ag          4.187755    1.563483    1.712594
 P         -1.435370   -3.394451   -5.044049
 P         -2.251152    2.901754   -5.052109
 P          3.617670    0.461067   -5.072646
 P          4.653397    4.207823   -0.693971
 P         -5.976662    1.927473   -0.641875
 P          1.314357   -6.138004   -0.662576
 P          6.159226   -1.243203    0.630132
 P         -1.997766    5.955509    0.645778
 P         -4.153190   -4.708853    0.678497
 P          0.386705   -3.432370    5.118761
 P         -3.139494    1.414958    5.123979
 P          2.817252    2.046228    5.099216
 S         -1.877437   -1.385768   -4.703645
 S         -0.323403   -4.534326   -3.800535
 S         -0.287241    2.287944   -4.717750
 S         -3.786381    2.515122   -3.796890
 S          2.102041   -0.926882   -4.722324
 S          4.060151    1.991767   -3.830350
 S          2.693157    4.421662   -0.346884
 S          5.697895    2.561621   -0.072113
 S         -5.178612    0.123151   -0.300989
 S         -5.067345    3.655411   -0.029411
 S         -0.630406   -6.216312   -0.030487
 S          2.481288   -4.545421   -0.329886
 S          5.682735   -1.433456   -1.301533
 S          4.718184   -0.925868    2.058521
 S         -1.609827    5.636675   -1.288836
 S         -1.539997    4.550125    2.071682
 S         -4.088900   -4.211819   -1.256269
 S         -3.150875   -3.611481    2.095793
 S         -1.130227   -2.172743    5.410754
 S          1.183601   -3.818990    3.255320
 S         -1.288963    2.101917    5.400915
 S         -3.883324    0.907507    3.267640
 S          2.490274    0.101709    5.390411
 S          2.741076    2.931512    3.237278
  H         -7.293868    1.937493   -0.103016
  H         -6.251404    2.121002   -2.023783
  H         -5.510730   -4.727417    1.102609
  H         -4.065920    2.337658    5.684019
  H         -3.396942    0.262579    5.917135
  H          0.054110   -4.697114    5.678272
  H          1.519904   -3.082258    5.904037
  H          1.950284    2.849656    5.890601
  H          4.081458    2.392382    5.651718
  H          6.857209   -2.410141    1.047501
  H          7.164013   -0.254004    0.826914
  H          3.374524    1.050027   -6.344690
  H          4.793054   -0.296691   -5.360774
  H          4.952690    4.337430   -2.078232
  H          5.322758    5.348065   -0.167365
  H         -2.188807    4.298790   -5.340552
  H         -2.648518    2.395616   -6.320954
  H         -0.811340   -3.486745   -6.319254
  H         -3.355405    6.330606    0.853032
  H         -1.333498    7.144153    1.056881
  H         -2.680926   -4.035426   -5.320596
  H         -3.797994   -6.072504    0.881283
  H          1.270235   -6.469490   -2.044883
  H          1.969867   -7.284930   -0.133061
81
RhAg20_C3_IIIc_S
  Ag         -0.048581    0.017601    0.017378
  Ag          2.236586   -0.558825    1.569667
  Ag          2.522843    1.155074   -0.819820
  Ag          0.978396    2.179262    1.412631
  Ag         -0.564569   -0.109447    2.758969
  Ag          0.143079   -2.513592    1.191990
  Ag          1.931690   -1.727488   -0.998996
  Ag         -0.004945    2.520545   -1.242076
  Ag         -2.021409    1.746826    1.011292
  Ag         -2.509473   -1.094431    0.788899
  Ag         -0.917650   -2.129649   -1.579715
  Ag          0.696905    0.056898   -2.814703
  Ag         -2.200488    0.455242   -1.669359
  Ag          4.581054   -0.911911   -0.306843
  Ag         -0.969222    4.482259    0.804348
  Ag          1.295261   -2.094479    3.923993
  Ag         -2.635297   -4.020300    0.664337
  Ag         -1.174801    2.048026   -4.031585
  Rh          3.590177   -0.345741   -2.911249
  Ag         -3.861416   -1.950716   -1.734318
  Ag         -0.742032    2.784179    3.669488
  P          1.613211    0.453969   -5.925983
  P         -4.498869    0.397414   -4.287574
  P         -1.338172    5.427157   -2.588663
  P         -3.993514    3.895422    2.991152
  P         -2.432092   -5.094695   -2.784333
  P          5.175516    2.639313   -1.862159
  P          1.740198    5.299073    2.898673
  P         -5.829624   -2.391426    1.098344
  P          4.533160   -3.870035   -2.177999
  P          4.795998   -2.530044    2.955928
  P         -0.515396   -5.063202    3.466477
  P          0.145050    0.341422    6.213760
  S         -0.323601    0.084161   -5.312964
  S          3.049164    1.100364   -4.642913
  S         -3.624591    1.945440   -3.259756
  S         -3.753534   -1.458070   -4.262302
  S          0.072884    4.122450   -3.309122
  S         -2.592179    4.912978   -1.112929
  S         -4.373499    2.686582    1.452672
  S         -2.174617    4.823428    3.191541
  S         -0.562105   -4.406792   -2.599584
  S         -3.912712   -4.610330   -1.453956
  S          5.622947    0.666507   -2.202820
  S          3.975176    3.186032   -0.336082
  S          1.213107    5.757917    1.022072
  S          1.795541    3.363222    3.571915
  S         -5.914940   -1.105295   -0.430208
  S         -4.129499   -2.619277    2.222420
  S          3.039536   -2.649655   -3.049960
  S          5.829686   -3.205493   -0.812222
  S          3.144364   -3.665167    3.139179
  S          4.717931   -0.598921    2.293218
  S         -0.826545   -3.427431    4.572305
  S         -0.466026   -5.016613    1.407323
  S          1.912034   -0.093566    5.380156
  S         -1.494590    0.812055    5.080283
   H         -2.390059   -6.515773   -2.849429
   H         -2.979216   -4.791944   -4.062418
   H          3.873156   -5.051842   -1.729757
   H         -1.468931   -6.051912    3.835116
   H          0.700645   -5.710651    3.818543
   H          5.711599   -3.245347    2.137842
   H          5.499872   -2.467714    4.192127
   H         -0.307469   -0.704223    7.065908
   H          0.340110    1.389020    7.156025
   H          3.038938    5.827706    3.133357
   H          0.980520    6.041646    3.846823
   H         -2.111998    5.882340   -3.691862
   H         -0.600192    6.602808   -2.277044
   H         -4.961532    4.938697    3.024222
   H         -4.256271    3.264232    4.239296
   H         -5.857980    0.416792   -3.867499
   H         -4.634227    0.808275   -5.642751
   H          1.556210    1.329248   -7.052328
   H         -6.247237   -3.693036    0.700167
   H         -6.856249   -2.062334    2.026173
   H          1.986440   -0.767483   -6.557876
   H          5.242208   -4.401232   -3.294274
   H          4.676540    3.177401   -3.081849
   H          6.403444    3.357212   -1.730961
81
IrAg20_T_I_S
Ir           0.000000    0.000000    0.00000
Ag          2.385638    0.000419    1.433596
Ag         -1.433596    2.385638   -0.000419
Ag          1.433596    2.385638    0.000419
Ag         -0.000419   -1.433596    2.385638
Ag          0.000419    1.433596    2.385638
Ag          2.385638   -0.000419   -1.433596
Ag         -2.385638    0.000419   -1.433596
Ag          1.433596   -2.385638   -0.000419
Ag         -1.433596   -2.385638    0.000419
Ag         -0.000419    1.433596   -2.385638
Ag          0.000419   -1.433596   -2.385638
Ag         -2.385638   -0.000419    1.433596
Ag          2.702737    2.702737    2.702737
S           4.559220    0.976407    2.507590
S           2.507590    4.559220    0.976407
S           0.976407    2.507590    4.559220
Ag          2.677173   -2.677173    2.677173
S           3.038920   -1.256153    4.806087
S           4.806087   -3.038920    1.256153
S           1.256153   -4.806087    3.038920
S          -1.256153    4.806087    3.038920
Ag         -2.677173    2.677173    2.677173
S           1.256153    4.806087   -3.038920
Ag          2.677173    2.677173   -2.677173
Ag         -2.702737    2.702737   -2.702737
S          -2.507590    4.559220   -0.976407
P           4.602640   -0.163162    4.213833
P           4.213833   -4.602640    0.163162
S           2.507590   -4.559220   -0.976407
S          -0.976407   -2.507590    4.559220
P           0.163162   -4.213833    4.602640
P          -4.602640    0.163162    4.213833
S          -3.038920    1.256153    4.806087
Ag         -2.702737   -2.702737    2.702737
P           4.213833    4.602640   -0.163162
S           4.806087    3.038920   -1.256153
S           4.559220   -0.976407   -2.507590
P           4.602640    0.163162   -4.213833
Ag          2.702737   -2.702737   -2.702737
P           0.163162    4.213833   -4.602640
S          -0.976407    2.507590   -4.559220
P          -0.163162    4.213833    4.602640
P          -4.213833    4.602640    0.163162
S          -4.559220   -0.976407    2.507590
P          -4.602640   -0.163162   -4.213833
S          -4.559220    0.976407   -2.507590
S          -3.038920   -1.256153   -4.806087
Ag         -2.677173   -2.677173   -2.677173
S           3.038920    1.256153   -4.806087
S          -4.806087    3.038920    1.256153
S          -4.806087   -3.038920   -1.256153
P          -4.213833   -4.602640   -0.163162
S          -2.507590   -4.559220    0.976407
S          -1.256153   -4.806087   -3.038920
P          -0.163162   -4.213833   -4.602640
S           0.976407   -2.507590   -4.559220
 H          4.062067   -5.770860    0.961794
 H          5.287601   -4.999494   -0.681650
 H          5.770860   -0.961794    4.062067
 H          4.999494    0.681650    5.287601
 H          0.961794   -4.062067    5.770860
 H         -0.681650   -5.287601    4.999494
 H         -4.062067   -5.770860   -0.961794
 H         -5.287601   -4.999494    0.681650
 H          0.681650   -5.287601   -4.999494
 H         -5.770860    0.961794    4.062067
 H         -4.999494   -0.681650    5.287601
 H         -4.062067    5.770860    0.961794
 H         -5.287601    4.999494   -0.681650
 H         -0.961794    4.062067    5.770860
 H          0.681650    5.287601    4.999494
 H         -5.770860   -0.961794   -4.062067
 H         -4.999494    0.681650   -5.287601
 H         -0.681650    5.287601   -4.999494
 H          0.961794    4.062067   -5.770860
 H          4.062067    5.770860   -0.961794
 H          5.287601    4.999494    0.681650
 H          5.770860    0.961794   -4.062067
 H          4.999494   -0.681650   -5.287601
 H         -0.961794   -4.062067   -5.770860
81
IrAg20_T_II_S
 Ag            0.082508   -0.025140   -0.036208
 Ir           -2.406136    0.366531    1.210514
 Ag            1.975463    2.021832    0.404001
 Ag            0.146486    1.098968    2.551077
 Ag           -2.256227    0.734004   -1.540169
 Ag           -0.882168    2.591295    0.165307
 Ag           -0.715875   -1.613320    2.213703
 Ag            2.520942   -0.375709   -1.395291
 Ag           -2.017429   -1.922002   -0.368512
 Ag           -0.093932   -1.252684   -2.506207
 Ag            2.169940   -0.763831    1.650102
 Ag            1.040607   -2.614450   -0.253007
 Ag            0.644764    1.722492   -2.150269
 Ag           -2.138968    2.910223    2.804036
 S           -3.964645    1.167822    2.591627
 S           -0.116106    3.040592    4.315023
 S           -2.299249    4.675659    0.902305
 Ag           -4.589693   -0.652378   -0.323743
 S           -6.615552    0.999592    0.187491
 S           -5.136658   -2.898619    1.027590
 S           -4.890105   -1.210211   -2.923836
 S            1.034367    5.856429    1.015250
 Ag            1.164013    4.360232   -1.092758
 S            3.356270    0.536026    4.696552
 Ag            1.215291   -0.922485    4.400429
 Ag            4.653899    0.589106    0.483633
 S            4.219137    2.888777    1.440662
 P           -5.451116    2.106849    1.362283
 P           -4.523816   -4.286755   -0.248498
 S           -2.572719   -4.375678   -0.942020
 S           -3.359392    1.944790   -3.509363
 P           -4.989242    0.667300   -3.567385
 P            0.451704    4.172021   -4.607170
 S           -0.432397    5.021370   -3.033731
 Ag           -1.276021    0.836785   -4.376126
 P           -0.380925    1.827867    5.951394
 S           -0.778909   -0.126578    5.804927
 S           -1.631818   -3.755258    3.402371
 P           -0.043617   -4.219886    4.613768
 Ag           -1.018566   -4.386151    1.034195
 P            4.745133   -0.705707    3.974693
 S            4.683657   -1.405653    2.043791
 P           -0.931958    6.195111    1.055507
 P            4.576942    4.285482   -0.031619
 S            0.865221    2.155623   -4.700569
 P            5.698410   -1.572064   -2.391824
 S            5.010983    0.324672   -2.004256
 S            4.722567   -3.220726   -1.828707
 Ag            2.357510   -2.847417   -2.863074
 S            1.776149   -3.431010    4.351705
 S            3.699118    4.222198   -1.820868
 S            2.432537   -1.633454   -5.162981
 P            0.615703   -2.056424   -5.868593
 S           -1.118070   -1.649531   -4.828635
 S            0.959097   -5.031781   -2.893184
 P            1.592807   -5.905509   -1.212792
 S            1.429564   -5.006841    0.630075
  H           -5.281344   -4.291751   -1.453703
  H           -4.821874   -5.586677    0.249529
  H           -6.238517    2.872002    2.274647
  H           -4.776441    3.140290    0.658785
  H           -5.999002    1.404877   -2.889283
  H           -5.465499    0.695535   -4.908402
  H            0.485701   -3.435508   -6.194172
  H            0.474409   -1.466907   -7.155183
  H            0.985459   -7.187532   -1.106871
  H            1.704002    4.779984   -4.901940
  H           -0.282640    4.499234   -5.780845
  H            4.337134    5.523597    0.627208
  H            5.986996    4.347000   -0.210393
  H           -1.312856    7.133896    0.055100
  H           -1.248496    6.928602    2.232501
  H            5.933737   -1.558544   -3.795249
  H            7.032253   -1.650881   -1.903131
  H            6.028119   -0.126156    4.178077
  H            4.856168   -1.884264    4.764026
  H            0.781706    2.065786    6.736434
  H           -1.380100    2.424440    6.769090
  H           -0.527810   -3.979249    5.930035
  H            0.087370   -5.636005    4.634911
  H            2.965280   -6.270682   -1.299279
81
IrAg20_T_IIIa_S
  Ag         -0.066039    0.000305   -0.000584
  Ag          2.173754    1.507258   -0.850541
  Ag          0.570556   -2.445324    1.292361
  Ag          2.147446   -0.011703    1.761927
  Ag          0.613502    0.106637   -2.754143
  Ag          2.163338   -1.515747   -0.859284
  Ag          0.583195    2.333918    1.477895
  Ag         -2.313759   -1.512427    0.675515
  Ag         -0.485109    2.451175   -1.327729
  Ag         -2.288989    0.165685   -1.681933
  Ag         -0.526885   -0.076276    2.778138
  Ag         -2.307824    1.367235    0.949855
  Ag         -0.498306   -2.368797   -1.463577
  Ir          4.370843   -0.013894    0.035672
  S          4.661800    2.175417   -0.646647
  S          4.629603   -0.513568    2.278052
  S          4.655817   -1.706393   -1.512262
  Ag          1.512145    2.889048   -3.392231
  S          3.705288    1.908857   -4.180592
  S          1.396591    5.235711   -2.310734
  S         -0.388313    2.563018   -5.178807
  S          3.646676   -4.621527    0.475547
  Ag          1.468362   -4.401876   -0.790146
  S          1.307218   -0.608398    5.708362
  Ag          1.444576    1.499807    4.219103
  Ag         -1.675246   -2.813803    3.337328
  S          0.512074   -4.063248    3.332930
  P          4.981261    2.463633   -2.715269
  P         -0.532154    5.699523   -2.529423
  S         -2.038268    4.547594   -1.726939
  S          0.598144   -0.848539   -5.175625
  P          0.352071    0.965639   -6.117677
  P         -0.558579   -5.034396   -3.673543
  S          1.373933   -4.643713   -3.362604
  Ag         -1.602672   -1.487822   -4.131241
  P          4.927512    1.137460    3.559791
  S          3.640569    2.678394    3.789021
  S          0.554326    4.910043    1.860791
  P          0.274911    4.819717    3.899716
  Ag         -1.629158    4.317336    0.751665
  P         -0.628989   -0.656340    6.189403
  S         -2.112813   -0.780668    4.766386
  P          4.948750   -3.642868   -0.720277
  P          0.259135   -5.783701    2.229338
  S         -2.052671   -3.741463   -3.093374
  P         -5.242177   -2.675508    2.211418
  S         -3.464416   -3.586661    1.711754
  S         -5.445521   -0.694807    2.351225
  Ag         -4.699131    0.013615   -0.038666
  S         -0.469583    3.203356    4.803435
  S         -0.458885   -5.763337    0.367045
  S         -5.412297   -1.706845   -1.854094
  P         -5.187148   -0.598242   -3.498029
  S         -3.404533    0.296888   -4.012965
  S         -5.410864    2.445573   -0.629657
  P         -5.217154    3.313581    1.156389
  S         -3.449114    3.317680    2.211735
   H        -0.897365    5.816873   -3.899424
   H        -0.739969    7.034689   -2.083953
   H         5.325111    3.844635   -2.837224
   H         6.229054    1.858679   -3.034573
   H         1.632334    1.230287   -6.677323
   H        -0.413814    0.722970   -7.291732
   H        -6.123643    0.472301   -3.537816
   H        -5.607154   -1.358750   -4.624181
   H        -5.640204    4.667946    1.056444
   H        -0.948650   -6.273115   -3.092059
   H        -0.756336   -5.315845   -5.053883
   H         1.532819   -6.412862    2.295039
   H        -0.523373   -6.671409    3.019412
   H         5.299060   -4.444110   -1.849520
   H         6.187499   -3.627938   -0.019868
   H        -6.175111   -3.232638    1.293067
   H        -5.682519   -3.268585    3.427285
   H        -0.846743   -1.708862    7.121656
   H        -1.009321    0.470668    6.970614
   H         5.256102    0.559697    4.824137
   H         6.177672    1.721636    3.212036
   H         1.544170    5.181763    4.429081
   H        -0.503971    5.953932    4.262219
   H        -6.164931    2.809012    2.090112
81
IrAg20_T_IIIb_S
 Ag         -0.000000   -0.000000   -0.066655
 Ag          1.051244   -1.298171   -2.303957
 Ag         -0.770361   -1.565577    2.161497
 Ag          1.618611   -2.237591    0.589022
 Ag         -1.649871   -0.261318   -2.303957
 Ag         -1.164692   -2.527383   -0.505754
 Ag          2.771124    0.255038   -0.505754
 Ag         -0.970649    1.449940    2.161497
 Ag          0.598627    1.559489   -2.303957
 Ag         -1.606432    2.272344   -0.505754
 Ag          1.741009    0.115637    2.161497
 Ag          1.128505    2.520554    0.589022
 Ag         -2.747116   -0.282963    0.589022
 Ag          1.041735   -4.256232   -1.631872
 S          2.448100   -3.157346   -3.438875
 S          2.170013   -4.782610    0.557518
 S         -1.412208   -4.637948   -2.067089
 Ag         -0.000000   -0.000000   -4.699557
 S         -0.428756   -2.461528   -5.422793
 S          2.346124    0.859450   -5.422793
 S         -1.917368    1.602078   -5.422793
 S         -1.989163   -5.378492    1.359367
 Ag         -3.214213   -3.103138    1.474571
 S          3.929917   -2.440116    3.665628
 Ag          4.294503   -1.232021    1.474571
 Ir           0.000000    0.000000    4.371224
 S         -0.543207   -2.230655    4.647371
 P          1.407998   -3.213614   -5.215719
 P          2.079072    2.826169   -5.215719
 S          1.510292    3.698790   -3.438875
 S         -3.958392   -0.541444   -3.438875
 P         -3.487070    0.387445   -5.215719
 P         -6.050211   -1.357381    0.296145
 S         -5.004147   -2.889146   -0.439288
 Ag         -4.206872    1.225947   -1.631872
 P          4.200632   -4.560946    0.296145
 S          5.004147   -2.889146   -0.439288
 S          4.722685    1.095966   -2.067089
 P          6.139924    1.052938   -0.574045
 Ag          3.165138    3.030285   -1.631872
 P          3.594208   -0.916824    4.948994
 S          2.203407    0.644896    4.647371
 P         -2.158091   -5.843799   -0.574045
 P         -2.591097   -2.654263    4.948994
 S         -5.226868    0.512019    0.557518
 P         -1.003111    3.571087    4.948994
 S         -1.660200    1.585758    4.647371
 S          0.148244    4.623466    3.665628
 Ag         -1.080290    4.335159    1.474571
 S          5.652492    0.966580    1.359367
 S         -4.078161   -2.183350    3.665628
 S         -3.663329    4.411912    1.359367
 P         -3.981833    4.790861   -0.574045
 S         -3.310477    3.541982   -2.067089
 S          0.000000    5.778292   -0.439288
 P          1.849579    5.918327    0.296145
 S          3.056855    4.270591    0.557518
  H          1.133295    3.327037   -6.153283
  H          3.257712    3.496559   -5.645622
  H          2.314651   -2.644980   -6.153283
  H          1.399253   -4.569541   -5.645622
  H         -3.447946   -0.682057   -6.153283
  H         -4.656965    1.072982   -5.645622
  H         -3.474785    6.064754   -0.954205
  H         -5.375337    4.987175   -0.783087
  H          2.587698    6.854189   -0.480704
  H         -6.605256   -1.661124    1.569794
  H         -7.229751   -1.186082   -0.480704
  H         -2.624905   -4.043693    5.278045
  H         -2.959402   -2.084733    6.200154
  H         -3.514838   -6.041629   -0.954205
  H         -1.631351   -7.148766   -0.783087
  H         -2.189488    4.295081    5.278045
  H         -0.325730    3.605284    6.200154
  H          3.285133   -1.520551    6.200154
  H          4.814393   -0.251388    5.278045
  H          4.741204   -4.889757    1.569794
  H          4.642053   -5.668107   -0.480704
  H          6.989624   -0.023125   -0.954205
  H          7.006688    2.161591   -0.783087
  H          1.864052    6.550882    1.569794
81
IrAg20_C3_I_S
 Ir          0.000000    0.000000    0.014875
 Ag          0.160123   -1.701705   -2.170843
 Ag          0.183469   -2.749712    0.530285
 Ag         -2.222989   -1.588276   -0.492860
 Ag         -1.553781    0.712182   -2.170843
 Ag          1.393659    0.989523   -2.170843
 Ag          2.486982   -1.131027   -0.492860
 Ag         -1.383198   -0.992315    2.216922
 Ag         -2.473055    1.215968    0.530285
 Ag         -0.263993    2.719303   -0.492860
 Ag          2.289586    1.533744    0.530285
 Ag          1.550969   -0.701727    2.216922
 Ag         -0.167771    1.694042    2.216922
 Ag          2.424321   -3.732251   -1.734178
 Ag         -4.309622   -0.807288    1.624428
 Ag          0.000000    0.000000   -4.586948
 Ag          2.020063    3.965649   -1.734178
 Ag          0.000000    0.000000    4.688874
 Ag          2.853942   -3.328598    1.624428
 Ag          1.455679    4.135886    1.624428
 Ag         -4.444384   -0.233398   -1.734178
 P         2.683584   -2.532939    5.018667
 P         0.851798    3.590522    5.018667
 P        -3.535382   -1.057582    5.018667
 P        -5.866530    2.287968    0.168835
 P         4.914704    3.936580    0.168835
 P         0.951827   -6.224548    0.168835
 P        -5.294060   -3.473500   -0.374801
 P        -0.361109    6.321540   -0.374801
 P         5.655169   -2.848040   -0.374801
 P         1.407735   -3.100041   -5.219732
 P         1.980847    2.769155   -5.219732
 P        -3.388582    0.330886   -5.219732
 S         2.487751   -0.522782    4.644228
 S         1.782401   -3.906436    3.879647
 S        -0.791133    2.415847    4.644228
 S         2.491872    3.496823    3.879647
 S        -1.696618   -1.893065    4.644228
 S        -4.274274    0.409613    3.879647
 S        -4.208799    2.983874    1.036624
 S        -6.215455    0.277437    0.005265
 S         4.688511    2.152990    1.036624
 S         3.347995    5.244023    0.005265
 S         2.867460   -5.521461    0.005265
 S        -0.479711   -5.136864    1.036624
 S        -4.797896   -3.313559    1.555142
 S        -4.061256   -2.800331   -1.866885
 S        -0.470678    5.811879    1.555142
 S        -0.394530    4.917317   -1.866885
 S         5.268574   -2.498320    1.555142
 S         4.455786   -2.116986   -1.866885
 S         2.158262   -1.254379   -5.301332
 S         0.615779   -3.884246   -3.493549
 S         0.007192    2.496299   -5.301332
 S         3.055966    2.475403   -3.493549
 S        -2.165455   -1.241921   -5.301332
 S        -3.671745    1.408843   -3.493549
  H         5.483378    3.825092   -1.131218
  H         5.950696    4.646895    0.839365
  H         6.963121   -2.371742   -0.668830
  H         2.287710    4.078450   -5.683600
  H         2.661392    1.975348   -6.184702
  H         2.388186   -4.020441   -5.683600
  H         0.380006   -3.292507   -6.184702
  H        -3.041398    1.317159   -6.184702
  H        -4.675897   -0.058010   -5.683600
  H        -5.535549   -4.844368   -0.668830
  H        -6.585108   -2.925529   -0.621062
  H        -3.543837   -0.633567    6.376868
  H        -4.416260   -2.173320    5.087314
  H        -6.999677    2.830007    0.839365
  H        -6.054316    2.836198   -1.131218
  H         0.325980    4.911253    5.087314
  H         1.223233    3.385836    6.376868
  H         2.320604   -2.752269    6.376868
  H         0.758971    7.165635   -0.621062
  H        -1.427572    7.216110   -0.668830
  H         4.090280   -2.737933    5.087314
  H         5.826136   -4.240106   -0.621062
  H         1.048981   -7.476902    0.839365
  H         0.570938   -6.661291   -1.131218
81
IrAg20_C3_IIb_S
 Ag         -0.078380   -0.066604   -0.034488
 Ir         1.667791    1.320229    1.901544
 Ag         -0.315301    2.759588    0.490355
 Ag         -1.243281    0.769395    2.349775
 Ag          0.816457   -1.338691    2.321721
 Ag          2.689130   -0.713581    0.221074
 Ag          1.836190    1.693639   -1.023904
 Ag         -2.712958    0.737020   -0.164017
 Ag         -1.922011   -1.846614    1.141014
 Ag          0.486472   -2.809500   -0.235026
 Ag          1.148718   -0.837605   -2.390381
 Ag         -0.799557    1.312666   -2.389542
 Ag         -1.612169   -1.576558   -1.792493
 Ag          2.286527    4.271683   -0.002021
 Ag         -4.117022   -0.276944    2.156799
 Ag          3.770267   -0.384439    2.906219
 Ag          3.082506   -3.434059   -1.290862
 Ag         -3.539524    0.302569   -3.057508
 Ag         -0.027788    4.140113   -2.244368
 Ag          0.194371   -3.537932   -3.081560
 Ag         -1.812244   -1.274489    4.315481
 P         -2.731685    3.507177   -4.428648
 P         -2.915214   -2.935070   -4.722448
 P         -6.238292    0.414600   -0.509504
 P         -4.047942   -3.811451    3.156470
 P          3.552413   -2.391860   -4.548544
 P         -0.482196    6.157646    0.809450
 P         -3.756584    1.767218    4.886637
 P          0.963555   -6.301241   -0.991478
 P          3.183863    4.107856   -3.605314
 P          4.928422    2.617550    1.738921
 P          5.655380   -2.450493    1.183636
 P          1.400301   -0.546957    5.451340
 S         -2.228756    1.567306   -4.804625
 S         -2.545207    4.297187   -2.588848
 S         -3.839095   -2.219318   -3.034476
 S         -0.994087   -2.552501   -5.132291
 S         -4.843289    1.676384   -1.339645
 S         -5.737684   -1.298208    0.386920
 S         -2.534856   -4.200953    1.915032
 S         -4.180011   -2.062295    4.218080
 S          2.604003   -0.631714   -4.415565
 S          2.780609   -4.096283   -3.723450
 S          0.869931    6.182640   -0.738300
 S         -1.839878    4.701028    0.974642
 S         -4.848130    1.935576    3.223903
 S         -1.744482    1.364049    4.809660
 S         -0.612079   -5.773117   -2.104137
 S          1.860680   -5.014625    0.330013
 S          1.351858    3.811677   -4.350237
 S          3.810965    3.179461   -1.898612
 S          5.835920    1.230677    2.860700
 S          3.000027    3.287549    2.173523
 S          4.529134   -2.804578    2.795278
 S          4.856146   -1.786693   -0.603409
 S          1.892748    1.088735    4.194603
 S          0.470859   -2.232718    4.737685
  H         4.896135   -2.291442   -4.089835
  H         3.771875   -2.684565   -5.924388
  H         4.133844    3.773406   -4.609810
  H         6.402351   -3.620231    0.873730
  H         6.684995   -1.511084    1.461923
  H         4.942592    2.264955    0.363444
  H         5.716832    3.802622    1.749897
  H         2.578664   -1.020746    6.100021
  H         0.658985   -0.068453    6.571421
  H        -3.868313    2.971830    5.635027
  H        -4.344987    0.845357    5.799704
  H        -7.204182    0.136569   -1.516389
  H        -6.994888    1.250885    0.358667
  H        -5.305960   -3.925117    2.501360
  H        -4.151299   -4.869646    4.103025
  H        -3.180369   -4.332999   -4.695220
  H        -3.696305   -2.541744   -5.844595
  H        -4.070762    3.726167   -4.857109
  H         2.004060   -6.844662   -1.797143
  H         0.606684   -7.443750   -0.223157
  H        -2.017395    4.266877   -5.397110
  H         3.456169    5.497009   -3.445973
  H        -1.161893    7.406345    0.743349
  H         0.268690    6.327890    2.004795
81
IrAg20_C3_IIIb_S
 Ag         -0.080280    0.000678    0.001062
 Ag          2.241969    0.573499   -1.598626
 Ag         -0.499349    0.944464   -2.612416
 Ag          0.499021    2.690155   -0.495527
 Ag          2.223623    1.100694    1.327888
 Ag          2.221797   -1.695654    0.318316
 Ag          0.494125   -1.779618   -2.077706
 Ag         -2.275102    1.696020   -0.332973
 Ag         -0.526102    1.793317    2.118205
 Ag          0.465523   -0.916152    2.585576
 Ag         -0.531510   -2.730574    0.484653
 Ag         -2.276547   -1.114009   -1.317112
 Ag         -2.294380   -0.561871    1.609257
 Ag          1.615699   -0.574371   -4.466881
 Ag         -1.721256    4.287815    0.997115
 Ir         4.438101   -0.013750    0.030714
 Ag          1.560703   -3.600854    2.736052
 Ag         -4.701335    0.014391   -0.027072
 Ag         -1.704798   -1.257646   -4.222448
 Ag         -1.760626   -3.013903    3.187643
 Ag          1.592942    4.164954    1.753672
 P         -5.116420   -1.452288   -3.341264
 P         -5.159077   -2.121331    2.890631
 P         -5.122598    3.619332    0.354328
 P         -0.446624    4.375199    4.518731
 P         -0.458076   -6.100495    1.504322
 P         -0.383631    1.740832   -6.040952
 P          0.419287    6.180222   -1.008556
 P          0.340065   -2.238721    5.858930
 P          0.408021   -3.959040   -4.851282
 P          4.980357    0.222450   -3.451818
 P          4.939489   -3.156031    1.557768
 P          4.948631    2.883555    1.990981
 S         -4.771129   -2.117405   -1.438547
 S         -3.944781   -0.055891   -4.182630
 S         -4.793233   -0.143473    2.523200
 S         -3.995911   -3.560016    2.109418
 S         -4.761366    2.302062   -1.166563
 S         -3.970409    3.655078    1.997712
 S         -1.221649    2.533845    4.443356
 S         -0.263356    5.537820    2.839592
 S         -1.215760   -5.111117   -0.058429
 S         -0.299032   -5.233580    3.356770
 S         -0.222172   -0.295534   -6.213664
 S         -1.168910    2.599811   -4.415929
 S         -1.482349    5.563724   -1.184063
 S          1.954044    4.863158   -0.714764
 S         -1.555846   -1.772396    5.391106
 S          1.891822   -1.823265    4.594188
 S         -1.495260   -3.784986   -4.238555
 S          1.944988   -3.065665   -3.843402
 S          4.953926   -1.148258   -1.943203
 S          3.266835    1.222279   -4.027892
 S          4.929359   -1.166320    1.998535
 S          3.217642   -4.134402    0.969430
 S          4.950466    2.261143    0.049405
 S          3.217935    2.884719    3.118582
  H         0.824002   -6.643943    1.212916
  H        -1.212220   -7.293373    1.690586
  H         0.724912   -5.344406   -4.908634
  H         5.508285   -3.907979    2.632879
  H         5.849767   -3.451816    0.502951
  H         5.559204   -0.340090   -4.632227
  H         5.890677    1.282830   -3.176315
  H         5.845176    2.114041    2.786395
  H         5.527621    4.186315    2.103067
  H         0.749840    6.917462   -2.179240
  H         0.532608    7.196842   -0.018569
  H        -6.474933    3.462684    0.767973
  H        -5.185346    4.895892   -0.271084
  H        -1.199232    5.144486    5.450336
  H         0.831410    4.384666    5.143435
  H        -5.241610   -2.224439    4.307272
  H        -6.506627   -2.400303    2.528955
  H        -6.463933   -1.002388   -3.420909
  H         0.446160   -3.607662    6.234728
  H         0.654719   -1.604579    7.092634
  H        -5.185700   -2.629282   -4.138114
  H         0.533369   -3.605542   -6.224654
  H        -1.115594    2.176640   -7.181311
  H         0.905073    2.263407   -6.341612
81
IrAg20_C3_IIId_S
 Ag        -0.109606    0.054433   -0.032545
 Ag        -1.093197   -1.505539    2.092287
 Ag        -2.035936   -1.896578   -0.670114
 Ag         0.703241   -2.751145    0.053840
 Ag         1.676923   -0.678145    1.986282
 Ag        -0.350678    1.353046    2.442877
 Ag        -2.712274    0.684157    0.720678
 Ag         0.248693   -1.347850   -2.407170
 Ag         2.609979   -0.559068   -0.806327
 Ag         1.890491    1.977745    0.562885
 Ag        -0.872835    2.778333   -0.126224
 Ag        -1.908786    0.798898   -2.028403
 Ag         1.056992    1.533558   -2.110325
 Ag        -4.301686   -1.552849    1.729017
 Ag         2.913036   -3.363876   -2.005968
 Ag         0.213030   -0.640494    4.582850
 Ag         1.141048    4.099160    2.387698
 Ag        -0.262853    0.517066   -4.663426
 Ag        -4.492906   -0.480233   -1.456175
 Ag         1.328740    4.419380   -1.317432
 Ir        3.595346   -2.782160    0.705338
 P        -3.957851    0.386162   -4.835174
 P         1.125456    3.916965   -4.655307
 P         1.504103   -2.861181   -5.269617
 P         6.259097    0.843314   -0.188172
 P        -1.200535    6.265327    0.658659
 P        -4.938233   -4.097578   -0.624620
 P         1.327125   -6.325715   -0.820265
 P         4.478943    4.498678    0.642752
 P        -6.163311    1.436903    0.958194
 P        -2.862105   -2.235945    4.997014
 P         0.265666    2.690440    5.599122
 P         2.792976   -3.040274    4.095980
 S        -2.477032    1.739815   -4.383361
 S        -4.139071   -1.342261   -3.848590
 S         1.790184    1.969326   -4.578115
 S        -0.204505    4.630762   -3.338221
 S        -0.320485   -2.003393   -4.820858
 S         3.216161   -2.354661   -4.371334
 S         4.711586    0.632355   -1.684232
 S         5.087428   -3.240930   -0.784275
 S        -2.418861    4.759248    0.137803
 S         0.824358    6.053620    0.715628
 S        -5.850487   -2.332336   -0.112140
 S        -2.987386   -4.216265   -1.043242
 S         0.679634   -4.553959   -1.854100
 S         2.216911   -4.081901    1.849468
 S         3.761910    4.035693   -1.302115
 S         3.468788    3.231370    2.063783
 S        -5.722435    1.713577   -0.974937
 S        -4.737976    0.911372    2.339409
 S        -2.310541   -0.343351    5.295675
 S        -2.896181   -3.076626    3.116549
 S         1.650418    1.254815    5.467023
 S        -0.713952    3.439462    3.952175
 S         0.803430   -3.087990    4.636189
 S         3.922014   -1.746256    2.679192
  H       -1.593500    6.794237    1.920286
  H       -1.462094    7.388457   -0.176565
  H       -6.754090    2.630393    1.456405
  H        0.829356    3.801150    6.284981
  H       -0.783209    2.324381    6.487499
  H       -4.150887   -2.445679    5.561081
  H       -2.074538   -3.142570    5.758246
  H        3.317568   -2.279239    5.191306
  H        3.454963   -4.260643    4.414284
  H        0.063823   -6.675992   -0.234986
  H        1.112503   -7.227424   -1.920727
  H        1.669055   -2.729752   -6.675918
  H        1.240889   -4.251004   -5.142691
  H        5.524124    0.420121    0.965677
  H        6.771248   -0.472994   -0.414945
  H        2.319636    4.687113   -4.674047
  H        0.631684    4.135346   -5.971477
  H       -3.874600    0.112476   -6.228572
  H        3.693177    5.682019    0.861956
  H        4.344266    1.992164   -1.593705
  H       -5.155284    1.153112   -4.787093
  H       -7.243930    0.523751    1.115498
  H       -5.709970   -4.604208   -1.708397
  H       -5.290907   -5.029068    0.392100
81
IrAg20_C3_IIa_S
  Ag        0.099721    0.010104   -0.058718
  Ag       -0.554015    1.088372    2.471220
  Ag       -1.282129    2.432918   -0.004687
  Ir       -2.588547   -0.026448    0.709102
  Ag       -0.763368   -1.732239    2.080841
  Ag        1.935314   -0.448424    1.939515
  Ag        1.715485    2.226582    0.623094
  Ag       -1.932185    0.490519   -1.992564
  Ag       -1.699816   -2.197826   -0.703076
  Ag        1.180758   -2.534915   -0.087037
  Ag        2.812437   -0.029604   -0.888753
  Ag        0.863137    1.824014   -2.037055
  Ag        0.518723   -1.229894   -2.498108
  Ag        0.332410    4.160162    2.279244
  Ag       -4.340606   -0.894223   -1.305702
  Ag        0.662612   -0.693539    4.541751
  Ag        3.967364   -2.457857    0.708040
  Ag       -0.451316    0.730280   -4.593864
  Ag        0.588715    4.501721   -0.912533
  Ag        3.187457   -2.454437   -2.357019
  Ag       -3.980950   -2.447556    1.216694
  P        0.682376    4.247364   -4.475645
  P        1.952147   -1.905713   -5.631406
  P       -4.137998    0.023711   -4.664569
  P       -2.904939   -5.360733    0.020698
  P        6.374511   -0.711091   -1.111175
  P       -2.451763    5.712762    0.984533
  P       -6.091691    0.664216    0.952218
  P        2.847513   -5.603737   -0.700933
  P        3.479772    5.311277    1.022999
  P        0.210538    2.573345    5.542586
  P        3.950295   -1.944717    4.368057
  P       -1.735000   -2.970817    5.253727
  S        1.479867    2.345225   -4.498457
  S       -0.694436    4.804175   -3.143224
  S        0.004945   -1.725431   -4.975053
  S        3.495204   -1.183939   -4.597017
  S       -2.806962    1.533131   -4.194607
  S       -4.152993   -1.732055   -3.718997
  S       -1.800744   -4.537995   -1.467676
  S       -4.737151   -4.680987    0.547766
  S        5.195763    0.895095   -1.230161
  S        5.637978   -2.622827   -1.196646
  S       -0.461799    6.177394    0.961814
  S       -3.153211    4.129190   -0.017179
  S       -6.800241   -0.327544   -0.624183
  S       -4.344233    0.031055    2.045873
  S        2.494347   -4.918388   -2.545079
  S        2.415983   -4.525746    0.994408
  S        3.064100    5.258386   -0.931626
  S        2.893361    3.838546    2.329433
  S        1.864570    1.512564    5.194992
  S       -1.106769    3.059870    4.037523
  S        2.170782   -2.803336    4.637188
  S        4.384872   -0.879121    2.665593
  S       -1.567204   -1.023841    5.730359
  S       -1.905791   -3.599229    3.335991
   H        7.193504   -0.651283    0.051808
   H        7.373471   -0.653763   -2.124194
   H        4.889373    5.413873    1.182061
   H        4.968997   -2.925907    4.519025
   H        4.276910   -1.054210    5.428648
   H        0.563026    3.793155    6.183721
   H       -0.606532    1.964816    6.534496
   H       -0.675769   -3.701051    5.864777
   H       -2.852053   -3.496846    5.961723
   H       -5.822778    2.029587    0.661661
   H       -7.091239    0.801311    1.961688
   H       -4.032277   -0.210739   -6.063341
   H       -5.398170    0.681069   -4.600496
   H       -3.069350   -6.729725   -0.330596
   H       -2.103227   -5.475694    1.189748
   H        2.085188   -3.297601   -5.894161
   H        1.991066   -1.381487   -6.953103
   H        0.193672    4.506812   -5.786285
   H        4.196847   -6.035981   -0.558630
   H        2.164230   -6.840684   -0.542259
   H        1.828597    5.089631   -4.449243
   H        3.065725    6.544101    1.603183
   H       -3.132710    6.880050    0.536798
   H       -2.856764    5.686541    2.348788
81
IrAg20_C3_IIIa_S
  Ag          0.036223    0.000309    0.000174
  Ag          2.268509   -1.660435   -0.132992
  Ag         -0.548232   -2.787259   -0.164318
  Ag          0.455336   -1.265961   -2.497897
  Ag          2.252741    0.948800   -1.395286
  Ag          2.267671    0.737359    1.495521
  Ag          0.480093   -1.525812    2.343506
  Ag         -2.163692   -0.731319   -1.587226
  Ag         -0.574740    1.535471   -2.324890
  Ag          0.453659    2.797118    0.148303
  Ag         -0.550737    1.245574    2.498697
  Ag         -2.148328   -1.030678    1.436082
  Ag         -2.164557    1.737413    0.184310
  Ag          1.841429   -4.082715    1.799453
  Ag         -1.573125   -0.334465   -4.458361
  Ag          4.649564    0.017663   -0.022080
  Ag          1.816346    3.616856    2.629603
  Ir         -4.356126   -0.016300    0.021120
  Ag         -1.525892   -3.708852    2.526908
  Ag         -1.556957    4.028226    1.953865
  Ag          1.793270    0.483527   -4.455935
  P         -4.966473   -2.969408    2.179696
  P         -4.992711    3.327069    1.494147
  P         -5.003531   -0.408299   -3.608010
  P         -0.595491    2.950678   -5.543812
  P         -0.547143    3.324941    5.333124
  P         -0.533739   -6.282039    0.218831
  P          0.704414   -2.712757   -5.685519
  P          0.707266    6.281645    0.490140
  P          0.764904   -3.563558    5.186632
  P          5.218819   -3.400336    0.491327
  P          5.208399    2.178585    2.678044
  P          5.182577    1.277662   -3.247681
  S         -4.634952   -0.886947    2.144331
  S         -3.703050   -4.342356    1.411471
  S         -4.656420    2.254973   -0.290538
  S         -3.726123    3.360539    3.064523
  S         -4.652020   -1.420388   -1.792069
  S         -3.750546    0.947672   -4.422151
  S         -0.247443    3.628887   -3.692528
  S          0.002891    1.092245   -6.155124
  S         -0.201188    1.382614    4.992560
  S          0.038904    4.783467    4.023666
  S          0.070930   -5.876681    2.130701
  S         -0.204951   -5.014874   -1.295926
  S         -1.229487   -2.770414   -5.186258
  S          2.134956   -2.059073   -4.363753
  S         -1.229367    5.879291    0.207677
  S          2.136132    4.809731    0.378871
  S         -1.174261   -3.119834    4.998808
  S          2.180817   -2.728818    3.954091
  S          5.497885   -1.799235    1.645597
  S          3.361579   -3.981116   -0.194090
  S          5.477341    2.378404    0.712928
  S          3.358189    1.855038    3.531635
  S          5.472009   -0.520576   -2.437514
  S          3.323236    2.160559   -3.388099
   H          0.006277    3.658163    6.601342
   H         -1.927436    3.571273    5.571417
   H          1.181899   -3.247874    6.509362
   H          5.758086    3.311722    3.339114
   H          6.014788    1.137545    3.215987
   H          5.778703   -4.539047    1.134035
   H          6.011053   -3.342428   -0.688693
   H          5.981798    2.272301   -2.618938
   H          5.727278    1.287721   -4.561602
   H          1.117045   -4.017338   -6.073987
   H          0.910555   -2.001618   -6.901536
   H         -6.263268    0.241147   -3.485936
   H         -5.326822   -1.431669   -4.550352
   H         -1.977729    3.022989   -5.870668
   H         -0.053111    3.887020   -6.468342
   H         -5.320506    4.653093    1.077013
   H         -6.247759    2.897802    2.008127
   H         -6.225891   -3.201489    1.560336
   H          0.924917    6.976317    1.713646
   H          1.111683    7.272437   -0.446837
   H         -5.283076   -3.274148    3.538634
   H          0.983872   -4.970237    5.173332
   H         -1.912502   -6.613669    0.326742
   H          0.018247   -7.545929   -0.132697
81
IrAg20_C3_IIIc_S
 Ag         0.036391    0.000073   -0.000346
 Ag         2.261737    1.654042    0.266731
 Ag        -0.559789    2.760991    0.399577
 Ag         0.457308    1.053347    2.594173
 Ag         2.260640   -1.052593    1.304793
 Ag         2.266601   -0.598391   -1.557827
 Ag         0.466663    1.719901   -2.208116
 Ag        -2.162630    0.585454    1.648012
 Ag        -0.561965   -1.728156    2.189138
 Ag         0.465049   -2.772602   -0.384266
 Ag        -0.552029   -1.033417   -2.593211
 Ag        -2.156705    1.137617   -1.338909
 Ag        -2.157362   -1.725883   -0.324336
 Ag         1.819352    4.227439   -1.454484
 Ag        -1.561811   -0.047218    4.474737
 Ag         4.649667    0.002074    0.010248
 Ag         1.826063   -3.375533   -2.927854
 Ir        -4.355877   -0.002256   -0.009361
 Ag        -1.550023    3.900504   -2.201632
 Ag        -1.545432   -3.855896   -2.282183
 Ag         1.808301   -0.849787    4.393468
 P        -4.986045    3.118843   -1.908860
 P        -4.982605   -3.209145   -1.761664
 P        -4.995443    0.083686    3.642355
 P        -0.569960   -3.407915    5.277363
 P        -0.546292   -2.867001   -5.591674
 P        -0.561515    6.275111    0.311504
 P         0.711177    2.226405    5.892052
 P         0.730854   -6.214177   -1.015676
 P         0.732279    3.990560   -4.870646
 P         5.202852    3.454773   -0.218790
 P         5.211076   -1.922006   -2.862879
 P         5.197187   -1.525795    3.114332
 S        -4.645212    1.042635   -2.051223
 S        -3.726241    4.426938   -1.029524
 S        -4.646273   -2.293118    0.107871
 S        -3.718893   -3.104016   -3.331078
 S        -4.653300    1.244055    1.915577
 S        -3.734726   -1.329264    4.339525
 S        -0.224086   -3.927989    3.375113
 S         0.025673   -1.605599    6.040733
 S        -0.206182   -0.958756   -5.089857
 S         0.049234   -4.427837   -4.410633
 S         0.039130    6.033715   -1.629237
 S        -0.223117    4.886792    1.713901
 S        -1.224361    2.319618    5.404566
 S         2.139833    1.693082    4.515418
 S        -1.206655   -5.843989   -0.696753
 S         2.155376   -4.751741   -0.785679
 S        -1.204300    3.523425   -4.715514
 S         2.156229    3.062067   -3.716817
 S         5.485186    1.955394   -1.501745
 S         3.345633    3.966777    0.519357
 S         5.485350   -2.284953   -0.921988
 S         3.357405   -1.537353   -3.682797
 S         5.476223    0.336659    2.460685
 S         3.341951   -2.425318    3.184502
  H         0.004275   -3.090085   -6.885045
  H        -1.926409   -3.098052   -5.845821
  H         1.146530    3.789059   -6.216354
  H         5.764961   -2.992724   -3.617848
  H         6.011150   -0.835325   -3.312792
  H         5.754094    4.645397   -0.768115
  H         6.000636    3.304677    0.949328
  H         5.998392   -2.459088    2.399852
  H         5.746684   -1.646154    4.420768
  H         1.120687    3.494501    6.389416
  H         0.923123    1.414747    7.042347
  H        -6.252693   -0.559277    3.470376
  H        -5.320600    1.024528    4.666492
  H        -1.951281   -3.510488    5.600010
  H        -0.023523   -4.417151    6.119110
  H        -5.306008   -4.567022   -1.459349
  H        -6.239865   -2.740922   -2.234554
  H        -6.244787    3.291570   -1.269103
  H         0.947966   -6.804432   -2.292927
  H         1.140754   -7.277660   -0.164725
  H        -5.307631    3.536939   -3.236096
  H         0.944846    5.392182   -4.739821
  H        -1.941870    6.608956    0.235033
  H        -0.013635    7.507393    0.766464
81
ZnAg20_T_I_Se
  Zn         0.000000    0.000000    0.000000
  Ag         1.447402    2.381922   -0.037445
  Ag         0.037445   -1.447402    2.381922
  Ag        -0.037445    1.447402    2.381922
  Ag         2.381922    0.037445   -1.447402
  Ag         2.381922   -0.037445    1.447402
  Ag        -1.447402    2.381922    0.037445
  Ag        -1.447402   -2.381922   -0.037445
  Ag         0.037445    1.447402   -2.381922
  Ag        -0.037445   -1.447402   -2.381922
  Ag        -2.381922    0.037445    1.447402
  Ag        -2.381922   -0.037445   -1.447402
  Ag         1.447402   -2.381922    0.037445
  Ag         2.708740    2.708740    2.708740
  Se        2.280009    4.716137    1.063493
  Se        1.063493    2.280009    4.716137
  Se        4.716137    1.063493    2.280009
  Ag         2.730742    2.730742   -2.730742
  Se        4.749396    2.746357   -1.035249
  Se        1.035249    4.749396   -2.746357
  Se        2.746357    1.035249   -4.749396
  Se        2.746357   -1.035249    4.749396
  Ag         2.730742   -2.730742    2.730742
  Se       -2.746357    1.035249    4.749396
  Ag        -2.730742    2.730742    2.730742
  Ag        -2.708740   -2.708740    2.708740
  Se       -1.063493   -2.280009    4.716137
  P        4.218732    4.616760   -0.042576
  P        0.042576    4.218732   -4.616760
  Se       -1.063493    2.280009   -4.716137
  Se        4.716137   -1.063493   -2.280009
  P        4.616760    0.042576   -4.218732
  P        4.218732   -4.616760    0.042576
  Se        4.749396   -2.746357    1.035249
  Ag         2.708740   -2.708740   -2.708740
  P       -0.042576    4.218732    4.616760
  Se       -1.035249    4.749396    2.746357
  Se       -2.280009    4.716137   -1.063493
  P       -4.218732    4.616760    0.042576
  Ag        -2.708740    2.708740   -2.708740
  P       -4.616760    0.042576    4.218732
  Se       -4.716137   -1.063493    2.280009
  P        4.616760   -0.042576    4.218732
  P        0.042576   -4.218732    4.616760
  Se        2.280009   -4.716137   -1.063493
  P       -4.218732   -4.616760   -0.042576
  Se       -2.280009   -4.716137    1.063493
  Se       -4.749396   -2.746357   -1.035249
  Ag        -2.730742   -2.730742   -2.730742
  Se       -4.749396    2.746357    1.035249
  Se        1.035249   -4.749396    2.746357
  Se       -1.035249   -4.749396   -2.746357
  P       -0.042576   -4.218732   -4.616760
  Se        1.063493   -2.280009   -4.716137
  Se       -2.746357   -1.035249   -4.749396
  P       -4.616760   -0.042576   -4.218732
  Se       -4.716137    1.063493   -2.280009
   H        0.948064    4.215111   -5.710002
   H       -0.839302    5.269749   -4.979762
   H        4.215111    5.710002   -0.948064
   H        5.269749    4.979762    0.839302
   H        5.710002    0.948064   -4.215111
   H        4.979762   -0.839302   -5.269749
   H       -0.948064   -4.215111   -5.710002
   H        0.839302   -5.269749   -4.979762
   H       -4.979762    0.839302   -5.269749
   H        4.215111   -5.710002    0.948064
   H        5.269749   -4.979762   -0.839302
   H        0.948064   -4.215111    5.710002
   H       -0.839302   -5.269749    4.979762
   H        5.710002   -0.948064    4.215111
   H        4.979762    0.839302    5.269749
   H       -4.215111   -5.710002   -0.948064
   H       -5.269749   -4.979762    0.839302
   H       -4.979762   -0.839302    5.269749
   H       -5.710002    0.948064    4.215111
   H       -0.948064    4.215111    5.710002
   H        0.839302    5.269749    4.979762
   H       -4.215111    5.710002    0.948064
   H       -5.269749    4.979762   -0.839302
   H       -5.710002   -0.948064   -4.215111
81
ZnAg20_T_II_Se
 Ag       0.014390    0.008711   -0.044159
 Zn     -0.285919    0.099736   -2.634018
 Ag       2.637447    0.298098    0.985126
 Ag       1.741714    1.863580   -1.305291
 Ag      -0.475826   -2.420758   -1.411103
 Ag       2.151911   -1.166161   -1.492097
 Ag      -1.174128    2.326287   -1.150436
 Ag       0.205651   -0.147948    2.773609
 Ag      -2.596460   -0.362125   -1.076001
 Ag      -1.718741   -1.774425    1.325480
 Ag       0.486241    2.471386    1.252091
 Ag      -2.100369    1.130729    1.496303
 Ag       1.264283   -2.279728    1.066788
 Ag       2.543394    0.562011   -3.906702
 Se       0.162991    1.109761   -4.953303
 Se       3.890041    2.533660   -2.829890
 Se       3.330376   -1.932269   -3.813442
 Ag      -2.397191   -1.890257   -3.584822
 Se      -0.225374   -2.666336   -4.894356
 Se      -3.621272    0.325016   -4.318387
 Se      -3.699514   -3.698143   -2.168717
 Se       5.508763   -0.458885   -1.080377
 Ag       4.204355   -2.200285    0.419931
 Se       3.025664    4.709368    0.399247
 Ag       0.702236    4.625160   -0.840237
 Ag       2.365967    1.857728    3.573781
 Se       4.587732    1.738939    2.170000
 P      -0.148154   -0.834016   -6.054152
 P      -5.447055   -0.028613   -3.171069
 Se      -5.300864   -0.165680   -0.949708
 Se      -0.183374   -5.088206   -1.781041
 P      -2.291035   -5.333627   -2.478283
 P       2.851539   -5.446614    1.236150
 Se       3.364862   -4.461588   -0.642814
 Ag      -0.703992   -4.579727    0.749180
 P       2.796025    4.242588   -3.760912
 Se       0.637408    4.384283   -3.480065
 Se      -3.172300    3.564814   -2.499761
 P      -2.784948    5.458610   -1.381410
 Ag      -4.162731    2.168026   -0.498109
 P       2.256245    5.344554    2.341524
 Se       0.845434    3.996762    3.431335
 P       5.360978   -1.561404   -2.954478
 P       5.442228   -0.101905    3.101034
 Se       1.248991   -4.556392    2.511913
 P      -0.034889    0.826579    6.168576
 Se       1.625545   -0.180121    5.061847
 Se      -1.663715    1.713502    5.018736
 Ag      -2.539185   -0.532076    3.939064
 Se      -1.509460    5.373529    0.388307
 Se       4.262117   -1.937684    3.043810
 Se      -1.382907   -2.813960    4.571373
 P      -2.885131   -4.123016    3.676298
 Se      -3.179276   -4.042717    1.463230
 Se      -4.881158   -0.547138    2.725823
 P      -5.304924    1.580592    2.955060
 Se      -3.943245    3.052530    1.969633
  H     -6.110996   -1.206448   -3.603073
  H     -6.388050    0.975025   -3.518050
  H     -1.309569   -0.639300   -6.846910
  H      0.869948   -0.909210   -7.040321
  H     -2.209965   -5.706298   -3.845744
  H     -2.828440   -6.509619   -1.893898
  H     -4.165744   -3.923167    4.255363
  H     -2.605728   -5.461164    4.057915
  H     -6.634893    1.828557    2.526416
  H      3.985276   -5.593443    2.077623
  H      2.520996   -6.799302    0.962767
  H      6.723445   -0.280799    2.516698
  H      5.780597    0.181207    4.449922
  H      5.978056   -2.837020   -2.872984
  H      6.160478   -0.916754   -3.933859
  H     -0.511251   -0.122569    7.110467
  H      0.518251    1.819588    7.018414
  H      3.355152    5.639869    3.189576
  H      1.609434    6.605712    2.262656
  H      3.459618    5.417164   -3.320070
  H      3.079874    4.259382   -5.151321
  H     -2.298663    6.391677   -2.334315
  H     -4.028794    6.039224   -1.021248
  H     -5.369787    1.959651    4.321483
81
ZnAg20_T_IIIa_Se
  Ag          0.000731   -0.000477    0.038057
  Ag         -0.518160    1.623457   -2.190056
  Ag          0.818822   -2.662528   -0.463891
  Ag          1.665547   -0.471201   -2.170501
  Ag         -2.717707    0.595877   -0.490533
  Ag         -1.240054   -1.310106   -2.106793
  Ag          1.872939    2.026499   -0.594955
  Ag          0.543914   -1.567174    2.321558
  Ag         -0.928563    2.630222    0.525298
  Ag         -1.624340    0.427139    2.305427
  Ag          2.744760   -0.486295    0.547722
  Ag          1.186333    1.307238    2.239083
  Ag         -1.791522   -2.105284    0.656063
  Zn         -0.062223   -0.106724   -4.469441
  Se         0.000382    2.335731   -4.823845
  Se         2.023893   -1.400056   -4.763253
  Se        -2.226484   -1.281773   -4.702624
  Ag         -2.896026    3.308804   -1.696759
  Se        -3.655320    1.895283   -3.849345
  Se        -0.996488    5.116140   -2.034409
  Se        -4.507443    3.419190    0.385005
  Se         0.016605   -4.211499   -3.750730
  Ag         -1.498034   -4.194262   -1.535992
  Se         4.926487   -1.795143   -1.959144
  Ag          4.315157    0.763237   -1.739281
  Ag          2.922652   -3.363580    1.562591
  Se         2.704349   -4.585492   -0.773403
  P        -2.197941    2.655928   -5.255345
  P        -1.288585    6.130656   -0.123393
  Se        -0.985519    5.005315    1.778570
  Se        -5.324082   -0.104640   -0.769772
  P        -5.988682    1.973660   -0.303653
  P        -4.673174   -4.167227    0.170283
  Se        -4.019798   -3.453740   -1.787320
  Ag         -4.373053   -0.772825    1.608779
  P         3.409291    0.318072   -5.277958
  Se         3.489530    2.025283   -3.951953
  Se         2.568963    4.614616   -0.998304
  P         4.699182    4.173726   -0.504485
  Ag          1.512332    4.246325    1.396872
  P         5.950349   -1.962702   -0.037519
  Se         4.831002   -1.567178    1.849150
  P        -1.426494   -3.360292   -5.117319
  P         1.250867   -6.178385   -0.200344
  Se        -3.770821   -3.307751    2.016233
  P         2.259256   -2.759773    5.150689
  Se         1.247071   -3.891103    3.519396
  Se         2.609722   -0.621520    4.883967
  Ag          0.076034    0.118933    4.745826
  Se         5.199366    2.202266    0.282278
  Se        -0.708431   -5.588326    0.555198
  Se        -1.832990   -1.687302    4.997521
  P        -3.512020   -0.302430    5.183896
  Se        -3.989129    1.042275    3.471047
  Se        -0.537206    2.684132    4.862966
  P         1.499637    3.453405    5.012236
  Se         2.901322    3.104569    3.313398
   H        -2.584707    6.703508   -0.039032
   H        -0.463571    7.284946   -0.110095
   H        -2.271043    4.058750   -5.457348
   H        -2.460386    2.156429   -6.557652
   H        -6.672725    2.430488   -1.461360
   H        -7.042891    1.925108    0.644700
   H        -3.371138    0.545498    6.313169
   H        -4.673401   -1.043264    5.525033
   H         1.438306    4.845041    5.283695
   H        -4.520385   -5.573957    0.279892
   H        -6.083116   -4.024081    0.242486
   H         1.146642   -7.031293   -1.330782
   H         1.856680   -7.041660    0.748569
   H        -2.613441   -4.126755   -5.250558
   H        -0.916504   -3.373487   -6.441971
   H         1.512297   -3.024267    6.327849
   H         3.496578   -3.386836    5.449423
   H         6.534890   -3.253252    0.039876
   H         7.095486   -1.125137    0.006311
   H         4.657315   -0.335052   -5.450038
   H         3.110618    0.736505   -6.601148
   H         5.441847    4.481773   -1.674994
   H         5.180519    5.154732    0.400475
   H         2.161208    2.965001    6.168747
81
ZnAg20_T_IIIb_Se
 Ag                    0.00027   0.00008   0.03889 
 Ag                   -0.90231  -1.4316    2.29541 
 Ag                    0.77161  -1.56364  -2.15995 
 Ag                   -1.48714  -2.346    -0.50938 
 Ag                    1.71142  -0.06999   2.28027 
 Ag                    1.39096  -2.41039   0.56946 
 Ag                   -2.77928   0.00458   0.58649 
 Ag                    0.94913   1.45405  -2.16582 
 Ag                   -0.77467   1.51284   2.29004 
 Ag                    1.39699   2.40876   0.56161 
 Ag                   -1.75298   0.09899  -2.1499 
 Ag                   -1.29137   2.45743  -0.5182 
 Ag                    2.7708   -0.11389  -0.53412 
 Ag                   -0.71247  -4.40503   1.5336 
 Se                   -2.24732  -3.47373   3.45451 
 Se                   -1.72913  -5.02529  -0.82987 
 Se                    1.88398  -4.70455   1.87869 
 Ag                    0.02389   0.00785   4.74833 
 Se                    1.08682  -2.40405   4.91928 
 Se                   -2.59527   0.29488   4.9329 
 Se                    1.5829    2.13401   4.90825 
 Se                    1.85825  -4.91337  -1.93056 
 Ag                    3.41021  -2.79237  -1.66762 
 Se                   -3.11278  -2.7285   -3.8275 
 Ag                   -4.13378  -1.5684   -1.63159 
 Zn                   -0.0228   -0.00745  -4.47356 
 Se                    0.3533   -2.43446  -4.76393 
 P                    -0.77743  -3.52011   5.1304 
 P                    -2.62801   2.46877   5.12981 
 Se                   -1.86323   3.70698   3.44064 
 Se                    4.16305  -0.21638   3.4172 
 P                     3.48329   1.0772    5.10118 
 P                     6.23713  -0.89713  -0.36196 
 Se                    5.04107  -2.5591    0.38752 
 Ag                    4.18506   1.58193   1.49965 
 P                    -3.89747  -4.95517  -0.30655 
 Se                   -4.73411  -3.08414   0.43733 
 Se                   -5.00404   0.73353   1.90499 
 P                    -6.20569   0.86838   0.03248 
 Ag                   -3.44902   2.83021   1.53564 
 P                    -3.36713  -1.07643  -5.20033 
 Se                   -2.31448   0.87888  -4.75531 
 P                     2.35107  -5.80835  -0.00061 
 P                     2.56896  -2.36667  -5.22803 
 Se                    5.20951   1.01648  -0.87426 
 P                     0.71732   3.41814  -5.22829 
 Se                    1.8884    1.53257  -4.77813 
 Se                   -0.83138   4.0328   -3.84897 
 Ag                    0.69858   4.35264  -1.6655 
 Se                   -5.1967    0.8342   -1.9038 
 Se                    3.88375  -1.32243  -3.86445 
 Se                    3.30888   4.0693   -1.95233 
 P                     3.85562   4.93919  -0.02542 
 Se                    3.14923   3.97972   1.85836 
 Se                   -0.30073   5.64412   0.4013 
 P                    -2.3441    5.85055  -0.33112 
 Se                   -3.4925    4.00479  -0.83579 
 H                    -1.91997   2.9031    6.28082 
 H                    -3.95213   2.87588   5.43804 
 H                    -1.49737  -3.12675   6.28872 
 H                    -0.4649   -4.87098   5.43292 
 H                     3.51275   0.25534   6.25809 
 H                     4.49952   2.02287   5.39614 
 H                     3.4554    6.2985    0.05559 
 H                     5.26931   5.05244   0.02189 
 H                    -3.08299   6.61654   0.60749 
 H                     6.98095  -1.25849  -1.51614 
 H                     7.27434  -0.63353   0.56991 
 H                     2.88908  -3.73862  -5.3993 
 H                     2.72169  -1.86188  -6.5456 
 H                     3.72926  -6.13926   0.07406 
 H                     1.74409  -7.0896    0.05924 
 H                     1.74361   4.3817   -5.40818 
 H                     0.19108   3.29969  -6.54099 
 H                    -3.01438  -1.46984  -6.51749 
 H                    -4.71618  -0.6682   -5.36616 
 H                    -4.58839  -5.42446  -1.45477 
 H                    -4.18321  -5.98024   0.63221 
 H                    -7.18137  -0.15862   0.12064 
 H                    -7.0109    2.03542   0.08955 
 H                    -2.41208   6.67637  -1.48412 
81
ZnAg20_C3_I_Se
   Zn        0.000000    0.000000    0.036250
   Ag       -1.657922   -0.205047   -2.178060
   Ag       -2.725988   -0.336432    0.570698
   Ag       -1.645455    2.191798   -0.444286
   Ag        0.651385    1.538326   -2.178060
   Ag        1.006537   -1.333279   -2.178060
   Ag       -1.075425   -2.520904   -0.444286
   Ag       -1.013986    1.407736    2.214145
   Ag        1.071635    2.528991    0.570698
   Ag        2.720880    0.329107   -0.444286
   Ag        1.654353   -2.192558    0.570698
   Ag       -0.712142   -1.582006    2.214145
   Ag        1.726129    0.174270    2.214145
   Ag       -3.771677   -2.517825   -1.740608
   Ag       -0.985261    4.428545    1.680196
   Ag        0.000000    0.000000   -4.676412
   Ag        4.066339   -2.007455   -1.740608
   Ag        0.000000    0.000000    4.700962
   Ag       -3.342602   -3.067533    1.680196
   Ag        4.327863   -1.361011    1.680196
   Ag       -0.294662    4.525281   -1.740608
   P       -2.383717   -2.705270    5.137627
   P        3.534691   -0.711725    5.137627
   P       -1.150974    3.416994    5.137627
   P        2.177229    6.096735    0.480095
   P        4.191313   -4.933903    0.480095
   P       -6.368542   -1.162832    0.480095
   P       -3.858545    4.757979   -0.597022
   P        6.049803    0.962608   -0.597022
   P       -2.191258   -5.720587   -0.597022
   P       -3.229346   -1.420140   -5.168451
   P        2.844550   -2.086626   -5.168451
   P        0.384796    3.506766   -5.168451
   Se       -0.201126   -2.623348    4.656966
   Se       -3.768524   -1.633471    3.831096
   Se        2.372449    1.137493    4.656966
   Se        3.298890   -2.446902    3.831096
   Se       -2.171323    1.485854    4.656966
   Se        0.469634    4.080373    3.831096
   Se        3.122206    4.133503    0.672057
   Se        0.000000    6.346033    0.104255
   Se        2.018615   -4.770661    0.672057
   Se        5.495826   -3.173016    0.104255
   Se       -5.495826   -3.173016    0.104255
   Se       -5.140821    0.637158    0.672057
   Se       -3.531390    3.867110    1.386369
   Se       -2.796184    3.823610   -2.319920
   Se        5.114710    1.124719    1.386369
   Se        4.709436    0.509761   -2.319920
   Se       -1.583320   -4.991829    1.386369
   Se       -1.913252   -4.333371   -2.319920
   Se       -1.241315   -2.297675   -5.071973
   Se       -4.065611   -0.452928   -3.344158
   Se        2.610502    0.073828   -5.071973
   Se        2.425052   -3.294459   -3.344158
   Se       -1.369188    2.223847   -5.071973
   Se        1.640559    3.747386   -3.344158
    H        4.513467   -5.879980   -0.527728
    H        4.731187   -5.566061    1.630981
    H       -1.447489   -6.898221   -0.868812
    H        4.160023   -2.392586   -5.603993
    H        2.058096   -2.653164   -6.205710
    H       -4.152052   -2.406392   -5.603993
    H       -3.326755   -0.455782   -6.205710
    H        1.268659    3.108946   -6.205710
    H       -0.007971    4.798979   -5.603993
    H       -5.250290    4.702673   -0.868812
    H       -3.634426    6.160388   -0.570697
    H       -0.668651    3.362855    6.471456
    H       -2.171033    4.398105    5.246157
    H        2.454757    6.880359    1.630981
    H        2.835478    6.848767   -0.527728
    H        4.894387   -0.318883    5.246157
    H        3.246644   -1.102359    6.471456
    H       -2.577993   -2.260496    6.471456
    H        7.152265    0.067311   -0.570697
    H        6.697779    2.195548   -0.868812
    H       -2.723354   -4.079223    5.246157
    H       -3.517839   -6.227699   -0.570697
    H       -7.185944   -1.314298    1.630981
    H       -7.348945   -0.968787   -0.527728
81
ZnAg20_C3_IIb_Se
  Ag         0.011521    0.024532   -0.015447
  Zn        -0.010010    0.629174    2.529560
  Ag         1.072330    2.577965    0.586362
  Ag        -1.852501    2.036012    0.738480
  Ag        -2.184636   -0.835887    1.522041
  Ag         0.518147   -2.045377    1.846694
  Ag         2.539041    0.077066    1.253397
  Ag        -0.584894    2.103438   -1.829615
  Ag        -2.513977   -0.024667   -1.317908
  Ag        -1.033433   -2.530211   -0.684947
  Ag         1.876479   -1.978418   -0.797920
  Ag         2.260987    0.898320   -1.477701
  Ag        -0.000172   -0.808213   -2.712503
  Ag         2.896747    2.110544    3.366180
  Ag        -3.560603    2.771867   -1.786501
  Ag        -1.143730   -1.468807    4.196556
  Ag         0.569037   -4.823270    0.392876
  Ag         1.169760    1.545875   -4.239082
  Ag         4.065256    2.642066    0.254855
  Ag         0.737629   -3.758602   -2.955821
  Ag        -4.660190    1.025048    1.062814
  P         4.376090    3.028395   -3.331536
  P         1.162813   -1.698669   -5.905787
  P        -1.686794    3.760351   -4.725508
  P        -6.131315    0.057127   -2.193002
  P         3.848898   -5.095231   -1.287873
  P         2.674086    5.581122    2.164385
  P        -3.869124    4.674601    1.354491
  P        -2.379516   -5.388646   -1.845097
  P         5.783162    0.078527    2.282120
  P         0.659610    0.885828    6.003950
  P         0.045884   -4.864174    4.009061
  P        -4.677130   -1.008860    4.097930
  Se         3.685288    0.943450   -3.750540
  Se         3.364973    4.168409   -1.768589
  Se        -0.431375   -0.250504   -5.303945
  Se         2.516908   -2.443443   -4.361198
  Se         0.246919    3.931666   -3.617313
  Se        -3.004937    2.082919   -4.253123
  Se        -4.477537   -1.355455   -2.384501
  Se        -5.971825    1.929990   -1.004043
  Se         4.247047   -3.044276   -0.652483
  Se         1.792504   -5.849959   -1.672608
  Se         4.306374    4.106621    2.498382
  Se         0.695067    5.011830    1.433721
  Se        -2.582713    4.796473   -0.422824
  Se        -3.616183    2.887770    2.661835
  Se        -1.861044   -3.856686   -3.335196
  Se        -2.092819   -4.855444    0.299066
  Se         5.449502    0.407003    0.138359
  Se         3.987541   -0.291401    3.551668
  Se         1.157750   -1.155527    5.491307
  Se         0.439801    2.381650    4.338584
  Se        -1.905243   -3.961419    3.683166
  Se         1.741166   -4.283676    2.687238
  Se        -3.067007    0.235352    4.868340
  Se        -4.761726   -1.460907    1.920240
   H         4.431143   -6.004664   -0.366771
   H         4.583269   -5.392190   -2.466081
   H         6.634907   -1.047782    2.420867
   H        -0.087738   -6.275915    3.961456
   H         0.501144   -4.664884    5.339069
   H         1.620431    1.431597    6.894526
   H        -0.534482    0.975929    6.767074
   H        -4.726531   -2.261117    4.764689
   H        -5.915027   -0.429198    4.477629
   H        -3.625777    5.828884    2.143620
   H        -5.236959    4.852586    1.015157
   H        -1.420755    3.750118   -6.119750
   H        -2.350213    5.005998   -4.574083
   H        -6.579608    0.468860   -3.475638
   H        -7.280006   -0.619464   -1.705966
   H         0.507501   -2.758574   -6.585426
   H         1.933759   -1.127027   -6.951567
   H         4.334456    3.777047   -4.536671
   H        -1.748080   -6.625995   -2.141908
   H        -3.746563   -5.722485   -2.029264
   H         5.773665    2.948362   -3.096705
   H         6.582433    1.107195    2.848192
   H         3.237491    6.575723    1.322749
   H         2.533566    6.299290    3.380464
81
ZnAg20_C3_IIIb_Se
 Ag        -0.000086   -0.003965    0.092236
 Ag         1.076065    1.316679   -2.137248
 Ag         1.746357    2.164195    0.655431
 Ag         2.770301   -0.447936   -0.401630
 Ag         0.602107   -1.541358   -2.176390
 Ag        -1.635382    0.301556   -2.166318
 Ag        -0.988300    2.628083   -0.387637
 Ag         1.775981   -0.341961    2.246614
 Ag         1.003948   -2.611421    0.590848
 Ag        -1.773898   -2.166346   -0.452334
 Ag        -2.762012    0.420319    0.606077
 Ag        -0.635901    1.676863    2.254478
 Ag        -1.181697   -1.424807    2.213044
 Ag         0.953959    4.430862   -1.754833
 Ag         3.840729   -2.490185    1.631434
 Zn         0.026974    0.056586   -4.453429
 Ag        -4.278631   -1.365471   -1.859001
 Ag        -0.032039   -0.058651    4.674558
 Ag         0.206856    4.547603    1.693549
 Ag        -4.077601   -2.117682    1.582964
 Ag         3.368203   -2.993213   -1.833544
 P       -0.312809    3.569826    5.172830
 P       -3.052162   -2.114149    5.087421
 P        3.250357   -1.649720    5.134053
 P        2.732747   -5.879310    0.402932
 P       -6.455702    0.573592    0.424634
 P        3.727681    5.291423    0.545819
 P        6.130840   -0.771586   -0.715345
 P       -3.744995   -4.899843   -0.831092
 P       -2.373006    5.709215   -0.694940
 P        1.477864    3.215584   -5.207506
 P       -3.420771   -0.254522   -5.278774
 P        2.038651   -2.761053   -5.277780
 Se       -1.752189    1.932662    4.673395
 Se        1.441111    3.854121    3.906387
 Se       -0.905000   -2.539326    4.631424
 Se       -4.145826   -0.724891    3.808966
 Se        2.553456    0.427778    4.690135
 Se        2.618618   -3.273112    3.820371
 Se        0.664662   -5.185261    0.395926
 Se        4.446309   -4.524006   -0.009576
 Se       -4.817642    2.013940    0.453429
 Se       -6.143877   -1.578007   -0.039580
 Se        1.705354    6.104860    0.106336
 Se        4.155245    3.152100    0.547572
 Se        5.370281   -0.362800    1.297916
 Se        4.665982   -0.746809   -2.385487
 Se       -3.007815   -4.501703    1.192597
 Se       -2.988609   -3.601355   -2.467875
 Se       -2.392992    4.818301    1.305945
 Se       -1.627245    4.447108   -2.364332
 Se       -0.542867    2.382760   -5.275289
 Se        2.643743    3.140031   -3.321821
 Se       -1.687180   -1.586210   -5.331302
 Se       -3.977073    0.765109   -3.388836
 Se        2.325838   -0.593277   -5.292443
 Se        1.403885   -3.780917   -3.413159
  H       -7.463155    1.030859   -0.464346
  H       -7.153614    0.587177    1.660778
  H       -3.700049    6.095669   -1.016186
  H       -4.517067   -1.011949   -5.763082
  H       -3.307213    0.755116   -6.271052
  H        1.370691    4.555384   -5.658618
  H        2.293246    2.636123   -6.215590
  H        1.123584   -3.152465   -6.290805
  H        3.250372   -3.325040   -5.750906
  H        7.127076    0.194525   -1.011521
  H        6.885105   -1.974326   -0.754292
  H        2.887456   -1.981054    6.465626
  H        4.664251   -1.578579    5.235613
  H        3.045019   -6.503884    1.638934
  H        2.860895   -6.970191   -0.495914
  H       -3.697020   -3.376518    5.159031
  H       -3.155924   -1.666964    6.430475
  H        0.121757    3.404440    6.513888
  H       -5.163853   -4.946149   -0.870917
  H       -3.410808   -6.238072   -1.164534
  H       -1.084432    4.757088    5.270405
  H       -1.705412    6.962689   -0.703018
  H        4.098337    5.874699    1.785895
  H        4.620250    5.945977   -0.342542
81
ZnAg20_C3_IIId_Se
  Ag      -0.001408   -0.053698   -0.010873
  Ag       1.032417    2.001046    1.583976
  Ag       0.782006   -0.810262    2.584263
  Ag       2.800686   -0.131903    0.492138
  Ag       1.523156    1.956553   -1.269267
  Ag      -1.174520    2.501927   -0.312520
  Ag      -1.647999    0.799379    2.095323
  Ag       1.277301   -2.572046    0.262366
  Ag       1.671879   -0.938017   -2.097485
  Ag      -0.840708    0.629035   -2.618487
  Ag      -2.804481   -0.008558   -0.525278
  Ag      -1.574939   -1.985919    1.298826
  Ag      -1.066216   -2.074634   -1.670282
  Zn      -0.274041    1.696717    4.367524
  Ag       4.021562   -2.526184   -0.998645
  Ag       0.929150    4.559436    0.130645
  Ag      -3.194482    2.487468   -2.670712
  Ag      -0.949141   -4.628777    0.013758
  Ag      -1.638856   -1.378988    4.201169
  Ag      -3.410544   -1.015448   -3.294823
  Ag       4.485527    0.939497   -1.712401
  P      -2.503471   -4.767352    3.354899
  P      -3.137172   -4.625701   -2.935407
  P       2.506362   -5.774541   -0.326478
  P       4.346870   -1.409989   -4.586971
  P      -6.256035    0.745194   -1.526427
  P       1.580397   -0.732794    6.221769
  P       6.077811   -0.570815    1.327182
  P      -1.730842    1.113112   -5.824457
  P      -3.857270    1.454942    4.766672
  P       1.150186    4.924421    3.763255
  P      -2.097198    5.755123   -1.453514
  P       3.949906    4.553565   -1.757792
  Se      -3.187470   -4.142125    1.324000
  Se      -0.736742   -3.836755    4.235091
  Se      -0.925911   -4.591946   -2.616595
  Se      -4.358439   -3.083265   -1.992231
  Se       1.266212   -5.044419    1.377967
  Se       2.685506   -4.502739   -2.093616
  Se       2.197433   -1.024905   -4.630448
  Se       5.564360   -1.207045   -2.737805
  Se      -5.211210    0.463691    0.368136
  Se      -5.182165    0.984053   -3.459101
  Se      -0.503850    0.105618    6.236091
  Se       2.702505   -0.930179    4.381624
  Se       4.789740   -2.335786    1.519213
  Se       5.086613    1.365741    0.854506
  Se      -1.529800   -0.965932   -5.137998
  Se      -1.176581    2.716376   -4.385169
  Se      -4.103561   -0.493798    3.839000
  Se      -2.383055    2.909684    3.858755
  Se      -0.423644    5.291453    2.336159
  Se       1.908158    2.814382    4.042938
  Se      -0.096786    5.315250   -2.184840
  Se      -3.321501    4.106294   -0.594577
  Se       3.563810    4.507031    0.382592
  Se       3.295646    2.858932   -3.048240
   H      -7.130862    1.858015   -1.422315
   H      -7.180245   -0.311051   -1.740342
   H      -5.086129    2.162310    4.735468
   H      -2.840735    6.364320   -2.497326
   H      -2.084313    6.786417   -0.477443
   H       0.782151    5.407858    5.045583
   H       2.338900    5.654320    3.500744
   H       3.410711    5.724599   -2.352016
   H       5.341412    4.741778   -1.961868
   H       6.782545   -0.409011    2.548609
   H       7.145871   -0.812892    0.422583
   H       2.034707   -7.050092   -0.733491
   H       3.778659   -6.102246    0.210628
   H       4.626100   -2.715117   -5.071132
   H       4.986426   -0.610731   -5.570227
   H      -3.334810   -4.662220   -4.340434
   H      -3.637250   -5.895862   -2.546713
   H      -2.302392   -6.172035    3.361466
   H      -3.023651    1.349898   -6.363241
   H      -0.916941    1.264297   -6.977295
   H      -3.630657   -4.639613    4.208209
   H      -3.614566    1.370005    6.164235
   H       1.416671   -1.964035    6.908941
   H       2.303069    0.029746    7.175942
81
ZnAg20_C3_IIa_Se
 Ag         -0.003320   -0.013162   -0.004356
 Ag          2.228610   -0.804102   -1.571458
 Ag          0.289612   -2.797915   -0.518564
 Zn         -0.492632   -0.823576   -2.390294
 Ag          0.714561    1.738386   -2.116653
 Ag          2.367736    1.469188    0.275371
 Ag          2.079017   -1.352220    1.366897
 Ag         -2.389736   -1.510029   -0.469968
 Ag         -2.151585    1.274686   -1.361672
 Ag         -0.330437    2.760793    0.477929
 Ag          0.568285    0.879089    2.611101
 Ag         -0.673502   -1.792978    2.078952
 Ag         -2.157332    0.843345    1.594487
 Ag          3.520183   -3.338002   -0.352220
 Ag         -4.002741   -0.592158   -2.842993
 Ag          3.656701    1.610370   -2.492408
 Ag          1.907808    4.025125    2.013074
 Ag         -3.657349   -1.609249    2.413983
 Ag          1.108281   -4.264773    2.007623
 Ag         -1.220981    3.156433    3.426356
 Ag         -1.370483    1.126639   -4.416459
 P         -2.005312   -4.510046    3.847121
 P         -4.141721    1.338261    4.485428
 P         -5.988458   -2.098718   -0.295577
 P         -4.459037    2.952903   -3.769988
 P          1.876715    2.798098    5.517237
 P          1.457867   -6.222060   -1.271527
 P         -1.898015   -2.649680   -4.998795
 P         -1.138522    5.978570    1.050373
 P          4.321987   -2.981283    3.287596
 P          5.554719   -1.429322   -2.704785
 P          4.783187    4.091281   -0.224789
 P          1.850638    2.573620   -5.425285
 Se         -2.031394   -2.334870    4.352407
 Se         -1.370949   -5.080881    1.829900
 Se         -4.724084    0.802634    2.393122
 Se         -2.026922    1.253466    5.033833
 Se         -4.244109   -3.269018    0.472691
 Se         -5.682909   -0.031963   -0.924038
 Se         -3.584510    3.419518   -1.828384
 Se         -3.938527    1.091730   -4.883663
 Se          2.093419    0.781229    4.708056
 Se          0.913373    4.451281    4.384989
 Se          2.754844   -5.696430    0.457735
 Se         -0.225347   -4.969542   -1.876479
 Se         -3.099062   -3.046213   -3.223605
 Se         -0.138791   -1.244082   -4.853152
 Se         -2.616443    4.448262    1.613595
 Se          0.690482    5.270297   -0.002415
 Se          2.235996   -2.952124    3.981080
 Se          4.780837   -1.820435    1.442360
 Se          5.550958    0.220664   -1.283375
 Se          3.713343   -2.657464   -2.897506
 Se          3.426544    4.171444   -1.927285
 Se          4.231455    2.876140    1.560276
 Se          2.823798    0.713732   -4.855206
 Se          0.108677    3.288419   -4.232110
  H          3.149672    3.281765    5.917176
  H          1.194613    2.757856    6.761671
  H          5.132982   -2.467781    4.332923
  H          5.043440    5.414878    0.215443
  H          6.077744    3.655697   -0.611332
  H          6.642060   -2.292008   -2.409664
  H          5.877229   -0.995681   -4.017377
  H          2.763460    3.659956   -5.457421
  H          1.445770    2.496752   -6.783262
  H         -1.356773   -3.871262   -5.475357
  H         -2.680508   -2.226133   -6.105643
  H         -7.011688   -2.129895    0.687114
  H         -6.568284   -2.879031   -1.330158
  H         -5.876615    2.951740   -3.692005
  H         -4.235635    4.018335   -4.680991
  H         -4.695381    2.619090    4.746224
  H         -4.874612    0.526490    5.390312
  H         -3.288554   -5.064099    4.094399
  H         -0.797364    6.791655    2.164026
  H         -1.789508    6.917606    0.208614
  H         -1.226296   -5.149552    4.846765
  H          4.812033   -4.310426    3.182415
  H          0.987162   -7.537935   -1.022830
  H          2.343719   -6.446960   -2.357488
81
ZnAg20_C3_IIIa_Se
   Ag         0.000000    0.000000    0.021353
   Ag         1.697555   -0.227797    2.268772
   Ag         2.775283   -0.335597   -0.474869
   Ag         1.665416    2.200915    0.523232
   Ag        -0.651499    1.584025    2.268772
   Ag        -1.046056   -1.356227    2.268772
   Ag         1.073340   -2.542750    0.523232
   Ag         1.048647    1.402036   -2.171249
   Ag        -1.097006    2.571264   -0.474869
   Ag        -2.738757    0.341835    0.523232
   Ag        -1.678277   -2.235667   -0.474869
   Ag         0.689876   -1.609173   -2.171249
   Ag        -1.738523    0.207137   -2.171249
   Ag         3.777907   -2.600453    1.690158
   Ag         0.937905    4.361989   -1.762100
   Ag         0.000000    0.000000    4.713474
   Ag        -4.141012   -1.971537    1.690158
   Zn         0.000000    0.000000   -4.464245
   Ag         3.308641   -2.993245   -1.762100
   Ag        -4.246546   -1.368745   -1.762100
   Ag         0.363105    4.571990    1.690158
   P         2.438626   -2.442630   -5.263148
   P        -3.334693   -0.890597   -5.263148
   P         0.896067    3.333227   -5.263148
   P        -2.199148    6.096067   -0.466646
   P        -4.179775   -4.952551   -0.466646
   P         6.378923   -1.143516   -0.466646
   P         3.889913    4.828850    0.318605
   P        -6.126863    0.954338    0.318605
   P         2.236951   -5.783188    0.318605
   P         3.092114   -1.736215    5.190195
   P        -3.049664   -1.809742    5.190195
   P        -0.042451    3.545957    5.190195
   Se         0.225099   -2.445702   -4.773594
   Se         3.781048   -1.451124   -3.872958
   Se        -2.230590    1.027910   -4.773594
   Se        -3.147234   -2.548922   -3.872958
   Se         2.005491    1.417793   -4.773594
   Se        -0.633814    4.000046   -3.872958
   Se        -3.108053    4.174290   -0.952068
   Se         0.000000    6.327571   -0.212941
   Se        -2.061014   -4.778798   -0.952068
   Se        -5.479837   -3.163785   -0.212941
   Se         5.479837   -3.163785   -0.212941
   Se         5.169068    0.604508   -0.952068
   Se         3.513597    3.925421   -1.645430
   Se         2.942634    3.932993    2.123337
   Se        -5.156312    1.080154   -1.645430
   Se        -4.877389    0.581899    2.123337
   Se         1.642716   -5.005574   -1.645430
   Se         1.934755   -4.514892    2.123337
   Se         1.033046   -2.417989    4.982086
   Se         4.061564   -0.693880    3.480826
   Se        -2.610563    0.314351    4.982086
   Se        -2.631700   -3.170477    3.480826
   Se         1.577517    2.103639    4.982086
   Se        -1.429864    3.864358    3.480826
    H        -4.370783   -5.730945    0.704776
    H        -4.821872   -5.762732   -1.439861
    H         1.514310   -6.985489    0.531407
    H        -4.411317   -1.964834    5.558344
    H        -2.381301   -2.379530    6.305189
    H         3.907255   -2.837896    5.558344
    H         3.251384   -0.872502    6.305189
    H        -0.870083    3.252032    6.305189
    H         0.504063    4.802730    5.558344
    H         5.292456    4.804176    0.531407
    H         3.635906    6.225752    0.285616
    H         0.362939    3.209692   -6.573128
    H         1.943827    4.269088   -5.464137
    H        -2.579737    7.057230   -1.439861
    H        -2.777752    6.650682    0.704776
    H        -4.669052   -0.451141   -5.464137
    H        -2.961144   -1.290532   -6.573128
    H         2.598206   -1.919160   -6.573128
    H        -7.209612    0.035911    0.285616
    H        -6.806766    2.181314    0.531407
    H         2.725226   -3.817948   -5.464137
    H         3.573706   -6.261663    0.285616
    H         7.401608   -1.294497   -1.439861
    H         7.148535   -0.919737    0.704776
81
ZnAg20_C3_IIIc_Se
  Ag           0.005052   -0.023460   -0.020262
  Ag           1.571167    1.025845    2.110193
  Ag           0.261291   -1.701238    2.219722
  Ag           2.551503   -1.207876    0.381874
  Ag           2.214921    1.587123   -0.638580
  Ag          -0.210367    2.762093    0.481802
  Ag          -1.395864    0.701925    2.278420
  Ag           0.322608   -2.794602   -0.546568
  Ag           1.418140   -0.823698   -2.322866
  Ag          -0.369965    1.602788   -2.284788
  Ag          -2.554577    1.158473   -0.421262
  Ag          -2.227705   -1.554489    0.720675
  Ag          -1.540559   -1.007781   -2.194591
  Ag           0.004455    0.371867    4.844208
  Ag           2.992023   -3.355873   -1.820271
  Ag           2.410081    3.797381    1.410925
  Ag          -1.988933    4.051010   -1.750707
  Ag          -2.436476   -3.800470   -1.282285
  Zn          -2.215376   -1.896464    3.557874
  Ag          -3.307337    1.171186   -3.331172
  Ag           4.664133   -0.234860   -1.470564
  P          -4.313172   -4.274331    1.884847
  P          -4.322559   -2.247323   -4.000069
  P           0.426927   -5.943682   -2.038406
  P           3.960269   -1.410360   -4.916184
  P          -5.488341    3.283996   -0.983291
  P           0.624124   -3.212976    5.568804
  P           5.382185   -2.994098    0.974278
  P          -0.887624    3.182913   -5.238422
  P          -3.678404    1.072577    4.999078
  P           2.386706    3.097678    4.919011
  P           0.122906    6.298604    0.206730
  P           5.370835    3.223667   -0.492685
  Se          -4.487986   -2.902131    0.135363
  Se          -2.440590   -4.339751    3.025954
  Se          -2.254940   -3.066945   -3.799424
  Se          -4.972458   -0.717903   -2.581180
  Se          -0.608212   -5.319478   -0.164561
  Se           1.160087   -4.399125   -3.391982
  Se           2.076785   -0.314065   -4.771142
  Se           5.017394   -2.218216   -3.134946
  Se          -4.914090    1.798779    0.501781
  Se          -4.318987    3.607244   -2.847294
  Se          -1.100138   -1.805712    5.846884
  Se           1.657416   -3.378959    3.666359
  Se           3.558151   -4.167125    0.627049
  Se           5.177858   -0.781889    1.085465
  Se          -1.461200    1.065025   -5.195075
  Se           0.097087    4.023947   -3.423117
  Se          -4.360445   -0.623477    3.775562
  Se          -1.870941    2.237634    4.429666
  Se           1.051466    4.248979    3.652274
  Se           2.540492    0.889741    4.621555
  Se           1.873100    5.348071   -0.667921
  Se          -1.654850    5.045122    0.667338
  Se           4.828228    2.738958    1.556656
  Se           4.271256    2.262519   -2.181674
   H          -5.618563    4.566201   -0.388751
   H          -6.823179    3.036818   -1.398679
   H          -4.783853    1.959288    5.042661
   H          -0.290159    7.367576   -0.630184
   H           0.440283    6.981013    1.410356
   H           2.062912    3.324871    6.281838
   H           3.721494    3.575915    4.854900
   H           5.303872    4.620909   -0.734422
   H           6.753719    2.965094   -0.677478
   H           5.951669   -3.433568    2.197598
   H           6.397641   -3.355426    0.049222
   H          -0.424641   -6.817200   -2.763941
   H           1.463494   -6.825945   -1.636673
   H           3.819121   -2.514376   -5.797565
   H           4.911270   -0.621934   -5.615233
   H          -4.448825   -1.805422   -5.342913
   H          -5.245003   -3.325789   -3.970559
   H          -4.583149   -5.612908    1.501568
   H          -1.978416    4.004609   -5.629002
   H           0.002536    3.366184   -6.328426
   H          -5.412062   -3.998737    2.741235
   H          -3.572676    0.686396    6.361586
   H           0.131399   -4.472039    6.003199
   H           1.503403   -2.880948    6.632650
81
CdAg20_T_I_Se
 Cd          0.000000    0.000000    0.000000
 Ag          1.471730    2.441348   -0.060527
 Ag          0.060527   -1.471730    2.441348
 Ag         -0.060527    1.471730    2.441348
 Ag          2.441348    0.060527   -1.471730
 Ag          2.441348   -0.060527    1.471730
 Ag         -1.471730    2.441348    0.060527
 Ag         -1.471730   -2.441348   -0.060527
 Ag          0.060527    1.471730   -2.441348
 Ag         -0.060527   -1.471730   -2.441348
 Ag         -2.441348    0.060527    1.471730
 Ag         -2.441348   -0.060527   -1.471730
 Ag          1.471730   -2.441348    0.060527
 Ag          2.711564    2.711564    2.711564
 Se         2.296540    4.738501    1.082574
 Se         1.082574    2.296540    4.738501
 Se         4.738501    1.082574    2.296540
 Ag          2.752785    2.752785   -2.752785
 Se         4.766033    2.793039   -1.046761
 Se         1.046761    4.766033   -2.793039
 Se         2.793039    1.046761   -4.766033
 Se         2.793039   -1.046761    4.766033
 Ag          2.752785   -2.752785    2.752785
 Se        -2.793039    1.046761    4.766033
 Ag         -2.752785    2.752785    2.752785
 Ag         -2.711564   -2.711564    2.711564
 Se        -1.082574   -2.296540    4.738501
 P         4.228441    4.651244   -0.036637
 P         0.036637    4.228441   -4.651244
 Se        -1.082574    2.296540   -4.738501
 Se         4.738501   -1.082574   -2.296540
 P         4.651244    0.036637   -4.228441
 P         4.228441   -4.651244    0.036637
 Se         4.766033   -2.793039    1.046761
 Ag          2.711564   -2.711564   -2.711564
 P        -0.036637    4.228441    4.651244
 Se        -1.046761    4.766033    2.793039
 Se        -2.296540    4.738501   -1.082574
 P        -4.228441    4.651244    0.036637
 Ag         -2.711564    2.711564   -2.711564
 P        -4.651244    0.036637    4.228441
 Se        -4.738501   -1.082574    2.296540
 P         4.651244   -0.036637    4.228441
 P         0.036637   -4.228441    4.651244
 Se         2.296540   -4.738501   -1.082574
 P        -4.228441   -4.651244   -0.036637
 Se        -2.296540   -4.738501    1.082574
 Se        -4.766033   -2.793039   -1.046761
 Ag         -2.752785   -2.752785   -2.752785
 Se        -4.766033    2.793039    1.046761
 Se         1.046761   -4.766033    2.793039
 Se        -1.046761   -4.766033   -2.793039
 P        -0.036637   -4.228441   -4.651244
 Se         1.082574   -2.296540   -4.738501
 Se        -2.793039   -1.046761   -4.766033
 P        -4.651244   -0.036637   -4.228441
 Se        -4.738501    1.082574   -2.296540
  H         0.933471    4.212897   -5.751424
  H        -0.841430    5.283031   -5.012944
  H         4.212897    5.751424   -0.933471
  H         5.283031    5.012944    0.841430
  H         5.751424    0.933471   -4.212897
  H         5.012944   -0.841430   -5.283031
  H        -0.933471   -4.212897   -5.751424
  H         0.841430   -5.283031   -5.012944
  H        -5.012944    0.841430   -5.283031
  H         4.212897   -5.751424    0.933471
  H         5.283031   -5.012944   -0.841430
  H         0.933471   -4.212897    5.751424
  H        -0.841430   -5.283031    5.012944
  H         5.751424   -0.933471    4.212897
  H         5.012944    0.841430    5.283031
  H        -4.212897   -5.751424   -0.933471
  H        -5.283031   -5.012944    0.841430
  H        -5.012944   -0.841430    5.283031
  H        -5.751424    0.933471    4.212897
  H        -0.933471    4.212897    5.751424
  H         0.841430    5.283031    5.012944
  H        -4.212897    5.751424    0.933471
  H        -5.283031    5.012944   -0.841430
  H        -5.751424   -0.933471   -4.212897
81
CdAg20_T_II_Se
 Ag         0.003742    0.006307    0.008698
 Cd        -0.082297    0.828249   -2.666979
 Ag         2.553916   -0.249693    1.229891
 Ag         2.014904    1.897487   -0.655864
 Ag        -0.626819   -1.996973   -1.883614
 Ag         2.147661   -1.031593   -1.545560
 Ag        -0.870130    2.659289   -0.507522
 Ag        -0.053244   -0.820612    2.703460
 Ag        -2.566485    0.104211   -1.190054
 Ag        -1.981948   -1.882799    0.823642
 Ag         0.606326    2.030350    1.895325
 Ag        -2.114410    0.965402    1.647443
 Ag         0.953479   -2.611215    0.597108
 Ag         2.938038    1.192160   -3.510746
 Se         0.893467    2.334291   -4.775472
 Se         4.346303    2.623289   -1.830791
 Se         3.425885   -1.352381   -3.911030
 Ag        -2.219511   -0.692856   -4.091836
 Se         0.004085   -1.301850   -5.425618
 Se        -3.146870    1.767948   -4.381056
 Se        -3.791973   -2.634544   -3.274867
 Se         5.520990   -0.835941   -0.784087
 Ag         3.923438   -2.707799    0.179937
 Se         3.405738    4.094289    1.771303
 Ag         1.214802    4.578959    0.384904
 Ag         2.189738    0.692388    4.108363
 Se         4.508492    0.640773    2.865776
 P         0.433033    0.678660   -6.221730
 P        -5.084469    1.378755   -3.453549
 Se        -5.185983    0.674796   -1.337855
 Se        -0.476768   -4.470357   -2.956884
 P        -2.510053   -4.300158   -3.863174
 P         2.215899   -5.892376    0.088219
 Se         2.984402   -4.557256   -1.455483
 Ag        -1.191147   -4.561608   -0.415083
 P         3.550187    4.642327   -2.361530
 Se         1.401610    4.984022   -2.230749
 Se        -2.583263    4.382662   -1.716605
 P        -2.123922    5.908118   -0.152921
 Ag        -3.886558    2.664459   -0.197978
 P         2.530793    4.354620    3.754572
 Se         0.899697    2.971534    4.397942
 P         5.404890   -1.448994   -2.871702
 P         5.101051   -1.452340    3.368812
 Se         0.588615   -5.154599    1.428893
 P        -0.539837   -0.649887    6.205669
 Se         1.120902   -1.542626    5.004702
 Se        -1.978027    0.648668    5.201261
 Ag        -2.946135   -1.167978    3.554253
 Se        -1.016916    5.269819    1.617308
 Se         3.766327   -3.079042    2.789414
 Se        -2.028240   -3.641265    3.655054
 P        -3.559558   -4.568713    2.397521
 Se        -3.662283   -3.948762    0.259612
 Se        -5.154759   -0.665783    2.202924
 P        -5.419506    1.382604    2.903295
 Se        -3.849171    2.894705    2.419997
  H        -5.834148    0.443195   -4.213206
  H        -5.874672    2.550302   -3.579787
  H        -0.615257    1.167347   -7.044577
  H         1.511045    0.594279   -7.140147
  H        -2.317226   -4.342831   -5.268952
  H        -3.217268   -5.509097   -3.636030
  H        -4.860213   -4.383110    2.934955
  H        -3.416807   -5.978736    2.475246
  H        -6.672610    1.862159    2.441253
  H         3.248688   -6.354349    0.945404
  H         1.790718   -7.099970   -0.523938
  H         6.406256   -1.628688    2.839327
  H         5.345456   -1.537830    4.764203
  H         5.869524   -2.776608   -3.062481
  H         6.348845   -0.703686   -3.624997
  H        -1.178088   -1.737010    6.858101
  H         0.020140    0.053623    7.303600
  H         3.573065    4.314388    4.716887
  H         2.024167    5.668019    3.936783
  H         4.278337    5.568350   -1.569876
  H         3.992668    4.973439   -3.668635
  H        -1.473753    6.977746   -0.822414
  H        -3.333660    6.523633    0.261653
  H        -5.593296    1.438369    4.310972
81
CdAg20_T_IIIa_Se
 Ag         -0.004995   -0.000869    0.045908
 Ag          1.888919   -0.560635   -1.951192
 Ag         -2.560614    0.896391   -0.767950
 Ag         -1.109597   -1.109481   -2.286309
 Ag          2.122074    1.840447   -0.243421
 Ag         -0.087802    1.777341   -2.126270
 Ag          0.601030   -2.711748   -0.485575
 Ag         -1.848760    0.510752    2.128877
 Ag          2.588413   -0.802388    0.873525
 Ag          1.021444    1.078713    2.450231
 Ag         -2.069780   -1.924015    0.348333
 Ag          0.079865   -1.705990    2.300978
 Ag         -0.713965    2.695865    0.573855
 Cd          0.495556    0.077197   -4.561352
 Se         2.620858   -1.515277   -4.493587
 Se        -1.915012   -0.958888   -4.976992
 Se         0.824817    2.712723   -4.617375
 Ag          4.563934    0.366949   -1.089287
 Se         4.185028    1.759678   -3.351498
 Se         4.952942   -2.236719   -1.346889
 Se         5.322148    1.638908    1.088242
 Se        -2.940733    2.505387   -4.112882
 Ag         -2.325681    3.683231   -1.781572
 Se        -4.124416   -2.972477   -2.344823
 Ag         -1.726193   -3.970307   -1.845662
 Ag         -4.590991   -0.361836    1.066999
 Se        -5.170636    0.493630   -1.365654
 P         4.218614    0.066429   -4.697653
 P         5.687742   -2.569338    0.682180
 Se         4.349891   -2.134729    2.411674
 Se         3.121286    4.352343   -0.400564
 P         5.120838    3.669066    0.319152
 P        -0.659751    6.241598    0.142488
 Se        -0.233818    5.301962   -1.781982
 Ag          1.746344    3.994262    1.828212
 P        -1.290164   -3.095798   -5.349962
 Se        -0.010022   -4.073677   -3.905819
 Se         2.310716   -4.805656   -0.643271
 P         0.650444   -6.265148   -0.333242
 Ag          2.338779   -3.710914    1.762420
 P        -5.063596   -3.677115   -0.503811
 Se        -4.295334   -2.951974    1.459187
 P        -1.267590    3.287998   -5.239179
 P        -5.675549    2.611334   -0.872191
 Se        -0.690463    4.987590    1.985317
 P        -4.147836   -0.111968    4.729491
 Se        -4.257632    1.342639    3.042740
 Se        -2.620209   -1.670925    4.667407
 Ag         -0.514864   -0.080021    4.741525
 Se        -1.312445   -5.514151    0.247129
 Se        -4.165962    3.852287    0.094495
 Se        -0.861491    2.530255    4.928745
 P         1.212863    3.054234    5.364690
 Se         2.768644    2.622390    3.826491
 Se         1.879678   -1.108835    5.163482
 P         1.267607   -3.202386    5.264284
 Se         0.368343   -4.139692    3.451560
  H         6.886180   -1.847356    0.921233
  H         6.137973   -3.911825    0.775651
  H         5.419083   -0.687514   -4.632731
  H         4.221264    0.506694   -6.046913
  H         6.024370    3.921506   -0.746501
  H         5.589902    4.573519    1.306872
  H         1.667673    2.443893    6.562795
  H         1.269869    4.430628    5.705828
  H         2.378964   -3.979201    5.683304
  H        -1.899666    6.931926    0.115927
  H         0.258260    7.307765    0.327668
  H        -6.140211    3.191659   -2.081769
  H        -6.851936    2.632835   -0.078860
  H        -1.211471    4.705754   -5.262241
  H        -1.409996    2.977755   -6.616783
  H        -4.054758    0.667368    5.912190
  H        -5.416152   -0.727590    4.892141
  H        -6.453676   -3.402998   -0.582654
  H        -5.054210   -5.094566   -0.430197
  H        -2.530006   -3.756523   -5.549920
  H        -0.712836   -3.157564   -6.645018
  H         0.588555   -7.041080   -1.520652
  H         1.060392   -7.235954    0.617121
  H         0.346055   -3.429319    6.319819
81
CdAg20_T_IIIb_Se
 Ag          0.041434    0.000114    0.000293
 Ag          2.304574   -1.679582   -0.230433
 Ag         -2.139014   -0.641412   -1.651241
 Ag         -0.511875   -2.742449   -0.441556
 Ag          2.307486    1.062744   -1.315904
 Ag          0.591964   -0.923966   -2.623910
 Ag          0.555675   -1.812577    2.120112
 Ag         -2.159313    1.728846    0.247899
 Ag          2.284862    0.631466    1.601779
 Ag          0.558947    2.740175    0.517535
 Ag         -2.162209   -1.100987    1.351117
 Ag         -0.544288    0.990829    2.588445
 Ag         -0.507644    1.748401   -2.159625
 Ag          1.605438   -3.786783   -2.330548
 Se          3.480656   -4.099419   -0.513349
 Se         -0.758959   -4.920979   -2.021200
 Se          2.032272   -2.281681   -4.449813
 Ag          4.762530    0.010231    0.038255
 Se          4.969767   -1.124134   -2.335457
 Se          4.934270   -1.479239    2.209887
 Se          4.940766    2.635159    0.244640
 Se         -1.760899   -2.484866   -4.712756
 Ag         -1.542520    0.135105   -4.449470
 Se         -3.801721   -4.124055    0.588085
 Ag         -1.586699   -3.915065    2.085529
 Cd         -4.635480   -0.009677   -0.037324
 Se         -4.727554   -1.687540   -2.088384
 P          5.177198   -3.180557   -1.631955
 P          5.127674    0.157324    3.642073
 Se          3.433338    1.591735    3.855153
 Se          3.488559    2.529604   -3.258091
 P          5.165633    3.056617   -1.885726
 P         -0.243100    3.435151   -5.288072
 Se          0.524408    1.404119   -5.474748
 Ag          1.587106    3.927820   -2.098061
 P         -0.262185   -6.296392   -0.334651
 Se          0.482378   -5.445413    1.528311
 Se          1.963447   -2.720640    4.228688
 P          0.116618   -3.457746    5.239066
 Ag          1.542709   -0.131123    4.466769
 P         -5.136168   -3.119178    1.964095
 Se         -4.765770   -0.946707    2.439486
 P          0.202560   -2.807823   -5.611585
 P         -5.096297   -0.193503   -3.735971
 Se         -0.768483    4.203109   -3.258900
 P         -5.147298    3.280422    1.647923
 Se         -4.749849    2.604449   -0.465752
 Se         -3.837202    2.586362    3.224720
 Ag         -1.604737    3.769884    2.325639
 Se         -1.834388   -2.833400    4.483201
 Se         -3.777173    1.514009   -3.904706
 Se         -1.816782    5.306598    0.186895
 P          0.135802    6.265583    0.376045
 Se          1.979242    5.014544    0.269314
 Se          0.442572    4.043997    3.958834
 P         -0.330271    2.859069    5.616159
 Se         -0.829822    0.712456    5.261020
  H          6.279588    0.946164    3.385904
  H          5.432710   -0.388562    4.916053
  H          6.322438   -3.341156   -0.808878
  H          5.502174   -4.007954   -2.738247
  H          6.323085    2.436339   -2.424589
  H          5.477650    4.431797   -2.045628
  H          0.232949    7.005342    1.583547
  H          0.218911    7.294505   -0.597669
  H          0.585014    2.945797    6.696963
  H         -1.395630    3.642457   -6.090888
  H          0.684324    4.324105   -5.890618
  H         -5.120139   -1.005681   -4.899175
  H         -6.447005    0.233270   -3.647099
  H          0.318978   -2.132179   -6.854440
  H          0.285986   -4.165815   -6.014785
  H         -5.184563    4.693531    1.525883
  H         -6.498221    2.976057    1.959083
  H         -6.481436   -3.250277    1.531056
  H         -5.180435   -3.720543    3.248473
  H         -1.420791   -7.090940   -0.129066
  H          0.668061   -7.266141   -0.790361
  H          0.227302   -4.872405    5.275834
  H          0.182039   -3.129315    6.618034
  H         -1.494865    3.438697    6.185058
81
CdAg20_C3_I_Se
 Cd         0.000000    0.000000    0.048001
 Ag        -1.683833   -0.207013   -2.231447
 Ag        -2.780895   -0.348951    0.594990
 Ag        -1.683861    2.249747   -0.436396
 Ag         0.662638    1.561748   -2.231447
 Ag         1.021195   -1.354736   -2.231447
 Ag        -1.106407   -2.583139   -0.436396
 Ag        -1.045589    1.465319    2.256426
 Ag         1.088246    2.582801    0.594990
 Ag         2.790268    0.333393   -0.436396
 Ag         1.692648   -2.233850    0.594990
 Ag        -0.746209   -1.638166    2.256426
 Ag         1.791798    0.172847    2.256426
 Ag        -3.794585   -2.503161   -1.752310
 Ag        -1.012849    4.449712    1.692198
 Ag         0.000000    0.000000   -4.699875
 Ag         4.065094   -2.034626   -1.752310
 Ag         0.000000    0.000000    4.703886
 Ag        -3.347139   -3.102009    1.692198
 Ag         4.359988   -1.347703    1.692198
 Ag        -0.270509    4.537787   -1.752310
 P        -2.349234   -2.756813    5.170583
 P         3.562087   -0.656090    5.170583
 P        -1.212853    3.412903    5.170583
 P         2.171620    6.121560    0.531627
 P         4.215617   -4.941458    0.531627
 P        -6.387237   -1.180102    0.531627
 P        -3.844471    4.831707   -0.641874
 P         6.106616    0.913556   -0.641874
 P        -2.262146   -5.745263   -0.641874
 P        -3.256300   -1.407565   -5.191386
 P         2.847137   -2.116256   -5.191386
 P         0.409163    3.523821   -5.191386
 Se        -0.169290   -2.628473    4.694091
 Se        -3.756031   -1.704410    3.871946
 Se         2.360969    1.167627    4.694091
 Se         3.354078   -2.400613    3.871946
 Se        -2.191679    1.460846    4.694091
 Se         0.401953    4.105023    3.871946
 Se         3.145219    4.169899    0.662350
 Se         0.000000    6.348305    0.110195
 Se         2.038629   -4.808789    0.662350
 Se         5.497793   -3.174152    0.110195
 Se        -5.497793   -3.174152    0.110195
 Se        -5.183848    0.638890    0.662350
 Se        -3.567526    3.933753    1.345541
 Se        -2.781088    3.871373   -2.348625
 Se         5.190493    1.122691    1.345541
 Se         4.743251    0.472806   -2.348625
 Se        -1.622968   -5.056445    1.345541
 Se        -1.962163   -4.344179   -2.348625
 Se        -1.268059   -2.285268   -5.098220
 Se        -4.098008   -0.448281   -3.364669
 Se         2.613130    0.044463   -5.098220
 Se         2.437227   -3.324838   -3.364669
 Se        -1.345071    2.240805   -5.098220
 Se         1.660781    3.773119   -3.364669
  H         4.574907   -5.923448   -0.428111
  H         4.743926   -5.513229    1.718884
  H        -1.550449   -6.938198   -0.932399
  H         4.160492   -2.421349   -5.633850
  H         2.055867   -2.685168   -6.223604
  H        -4.177196   -2.392417   -5.633850
  H        -3.353357   -0.437849   -6.223604
  H         1.297490    3.123017   -6.223604
  H         0.016704    4.813767   -5.633850
  H        -5.233431    4.811828   -0.932399
  H        -3.585882    6.228133   -0.612257
  H        -0.734900    3.377269    6.506629
  H        -2.253644    4.373015    5.268248
  H         2.402634    6.864975    1.718884
  H         2.842404    6.923709   -0.428111
  H         4.913964   -0.234795    5.268248
  H         3.292251   -1.052192    6.506629
  H        -2.557351   -2.325077    6.506629
  H         7.186663   -0.008601   -0.612257
  H         6.783881    2.126371   -0.932399
  H        -2.660320   -4.138220    5.268248
  H        -3.600780   -6.219532   -0.612257
  H        -7.146560   -1.351746    1.718884
  H        -7.417310   -1.000261   -0.428111
81
CdAg20_C3_IIb_Se
  Ag        -0.012454    0.025587   -0.053767
  Cd         0.459194    0.878938    2.573054
  Ag         1.196413    2.587985    0.149085
  Ag        -1.705286    2.128742    0.846965
  Ag        -1.934669   -0.739553    1.866844
  Ag         0.737905   -1.992076    1.787201
  Ag         2.721446    0.079579    0.718187
  Ag        -0.880272    2.008437   -1.881746
  Ag        -2.730967   -0.025613   -0.900586
  Ag        -1.209064   -2.545558   -0.386568
  Ag         1.657866   -2.070120   -1.022124
  Ag         1.954567    0.746229   -1.954866
  Ag        -0.502090   -0.951067   -2.651557
  Ag         3.576787    2.158541    2.726372
  Ag        -3.788580    2.772699   -1.352415
  Ag        -0.433115   -1.230220    4.447841
  Ag         0.521960   -4.811394    0.573954
  Ag         0.401590    1.263663   -4.521945
  Ag         4.098489    2.497293   -0.687317
  Ag         0.126090   -3.944280   -2.825009
  Ag        -4.394003    1.225244    1.784919
  P         3.739468    2.707073   -4.278321
  P         0.038085   -2.083564   -5.931022
  P        -2.455967    3.533169   -4.635876
  P        -6.435836    0.105834   -1.103981
  P         3.450247   -5.278917   -1.633429
  P         3.193024    5.534907    1.281169
  P        -3.520220    4.862058    1.668890
  P        -2.778162   -5.428513   -1.062610
  P         6.101757   -0.024968    1.108666
  P         1.922029    1.137343    5.854070
  P         0.631342   -4.646411    4.224177
  P        -3.880657   -0.563200    4.930397
  Se         2.953215    0.622314   -4.447190
  Se         3.059595    3.953189   -2.619647
  Se        -1.395659   -0.554350   -5.151622
  Se         1.638100   -2.769242   -4.609035
  Se        -0.352645    3.708781   -3.902672
  Se        -3.704079    1.930345   -3.833849
  Se        -4.877666   -1.376172   -1.478667
  Se        -6.025111    2.038585   -0.083457
  Se         3.994847   -3.195441   -1.272511
  Se         1.341197   -5.987111   -1.606674
  Se         4.818332    4.023973    1.397890
  Se         1.085223    4.986609    1.155470
  Se        -2.575022    4.863145   -0.311061
  Se        -3.032199    3.160722    3.022908
  Se        -2.501295   -3.976966   -2.696749
  Se        -2.115367   -4.788176    0.960658
  Se         5.400371    0.225054   -0.953260
  Se         4.561398   -0.286328    2.703431
  Se         2.106489   -0.924335    5.199003
  Se         1.529783    2.721581    4.314415
  Se        -1.327315   -3.697682    4.205046
  Se         2.082108   -4.172387    2.604782
  Se        -2.106960    0.634957    5.323865
  Se        -4.377861   -1.178172    2.848135
   H         4.152897   -6.126613   -0.737702
   H         3.972331   -5.708919   -2.881725
   H         6.939946   -1.169168    1.148117
   H         0.453199   -6.053477    4.262401
   H         1.316470   -4.410485    5.444982
   H         3.092806    1.527188    6.553845
   H         0.919337    1.296455    6.846415
   H        -3.871788   -1.756833    5.698502
   H        -5.007280    0.115200    5.462522
   H        -3.147211    6.061282    2.330021
   H        -4.928501    5.022208    1.575439
   H        -2.444227    3.433900   -6.051786
   H        -3.054584    4.806186   -4.447076
   H        -7.085500    0.459899   -2.315681
   H        -7.501998   -0.498788   -0.388311
   H        -0.747484   -3.164438   -6.409901
   H         0.616747   -1.601055   -7.133956
   H         3.484696    3.397610   -5.491944
   H        -2.224987   -6.691204   -1.405583
   H        -4.161610   -5.738653   -0.997142
   H         5.155069    2.606105   -4.301802
   H         7.010040    1.002149    1.479066
   H         3.552220    6.381158    0.199752
   H         3.366306    6.407245    2.386938
81
CdAg20_C3_IIIb_Se
  Ag            0.000000    0.000000   -0.140199
  Ag           -1.678810    0.183861    2.096814
  Ag           -2.772685    0.331926   -0.670205
  Ag           -1.664378   -2.264296    0.366266
  Ag            0.680176   -1.545823    2.096814
  Ag            0.998633    1.361961    2.096814
  Ag           -1.128748    2.573542    0.366266
  Ag           -1.065039   -1.482608   -2.282357
  Ag            1.098886   -2.567178   -0.670205
  Ag            2.793127   -0.309246    0.366266
  Ag            1.673798    2.235253   -0.670205
  Ag           -0.751457    1.663655   -2.282357
  Ag            1.816496   -0.181046   -2.282357
  Ag           -3.773374    2.486135    1.759067
  Ag           -1.025570   -4.464420   -1.682710
  Cd            0.000000    0.000000    4.515916
  Ag            4.039743    2.024770    1.759067
  Ag            0.000000    0.000000   -4.714574
  Ag           -3.353516    3.120380   -1.682710
  Ag            4.379086    1.344040   -1.682710
  Ag           -0.266369   -4.510905    1.759067
  P           -2.336983    2.798690   -5.179122
  P            3.592228    0.624541   -5.179122
  P           -1.255246   -3.423231   -5.179122
  P            2.166179   -6.111647   -0.519054
  P            4.209753    4.931789   -0.519054
  P           -6.375931    1.179858   -0.519054
  P           -3.822220   -4.842092    0.722648
  P            6.104484   -0.889094    0.722648
  P           -2.282264    5.731185    0.722648
  P           -3.410942    1.171470    5.213574
  P            2.719994    2.368227    5.213574
  P            0.690948   -3.539698    5.213574
  Se           -0.157672    2.625328   -4.706915
  Se           -3.775644    1.773994   -3.898569
  Se            2.352437   -1.176116   -4.706915
  Se            3.424146    2.382807   -3.898569
  Se           -2.194765   -1.449212   -4.706915
  Se            0.351498   -4.156801   -3.898569
  Se            3.150919   -4.163768   -0.534908
  Se            0.000000   -6.351945   -0.080969
  Se            2.030469    4.810660   -0.534908
  Se            5.500946    3.175973   -0.080969
  Se           -5.500946    3.175973   -0.080969
  Se           -5.181388   -0.646892   -0.534908
  Se           -3.598452   -4.006113   -1.291437
  Se           -2.747611   -3.823902    2.377876
  Se            5.268622   -1.113295   -1.291437
  Se            4.685402   -0.467550    2.377876
  Se           -1.670170    5.119408   -1.291437
  Se           -1.937791    4.291452    2.377876
  Se           -1.458911    2.114737    5.439354
  Se           -4.076484    0.339612    3.260344
  Se            2.560871    0.206085    5.439354
  Se            2.332355    3.360533    3.260344
  Se           -1.101960   -2.320822    5.439354
  Se            1.744129   -3.700145    3.260344
   H            4.612661    5.954900    0.378285
   H            4.686999    5.446020   -1.753227
   H           -1.586660    6.925256    1.045190
   H            4.016582    2.728533    5.659811
   H            1.898906    3.036230    6.160175
   H           -4.371270    2.114196    5.659811
   H           -3.578905    0.126386    6.160175
   H            1.680000   -3.162616    6.160175
   H            0.354687   -4.842729    5.659811
   H           -5.204118   -4.836716    1.045190
   H           -3.533787   -6.232543    0.743640
   H           -0.788982   -3.399779   -6.519556
   H           -2.321439   -4.355939   -5.267055
   H            2.372892   -6.782070   -1.753227
   H            2.850764   -6.972131    0.378285
   H            4.933073    0.167544   -5.267055
   H            3.338786    1.016611   -6.519556
   H           -2.549804    2.383168   -6.519556
   H            7.164434    0.055922    0.743640
   H            6.790778   -2.088540    1.045190
   H           -2.611634    4.188395   -5.267055
   H           -3.630647    6.176621    0.743640
   H           -7.059891    1.336050   -1.753227
   H           -7.463425    1.017232    0.378285
81
CdAg20_C3_IIId_Se
  Ag         0.000000    0.000000   -0.026012
  Ag         1.358068    1.034844   -2.284509
  Ag         2.240742    1.666791    0.460417
  Ag         2.543252   -1.088768   -0.547982
  Ag         0.217167   -1.693543   -2.284509
  Ag        -1.575235    0.658699   -2.284509
  Ag        -0.328725    2.746905   -0.547982
  Ag         1.634235   -0.702114    2.147925
  Ag         0.323112   -2.773935    0.460417
  Ag        -2.214527   -1.658137   -0.547982
  Ag        -2.563855    1.107144    0.460417
  Ag        -0.209069    1.766346    2.147925
  Ag        -1.425166   -1.064232    2.147925
  Ag         2.011127    4.102010   -1.735708
  Ag         2.998487   -3.331905    1.686682
  Ag         0.000000    0.000000   -4.739621
  Ag        -4.558008   -0.309317   -1.735708
  Cd         0.000000    0.000000    4.577651
  Ag         1.386271    4.262719    1.686682
  Ag        -4.384758   -0.930814    1.686682
  Ag         2.546881   -3.792692   -1.735708
  P         0.817962    3.536901    5.173353
  P        -3.472028   -1.060075    5.173353
  P         2.654065   -2.476827    5.173353
  P         1.109594   -6.391109    0.447242
  P        -6.089660    2.234618    0.447242
  P         4.980066    4.156491    0.447242
  P         5.767751   -2.281164   -0.429508
  P        -4.859421   -3.854437   -0.429508
  P        -0.908330    6.135601   -0.429508
  P         1.883406    2.998486   -5.224632
  P        -3.538468    0.131834   -5.224632
  P         1.655062   -3.130320   -5.224632
  Se        -1.093919    2.417659    4.729784
  Se         2.513670    3.218834    3.855594
  Se        -1.546794   -2.156191    4.729784
  Se        -4.044427    0.567486    3.855594
  Se         2.640714   -0.261468    4.729784
  Se         1.530757   -3.786319    3.855594
  Se        -0.633190   -5.164121    0.910106
  Se         3.131175   -5.510313    0.146670
  Se        -4.155665    3.130420    0.910106
  Se        -6.337658    0.043480    0.146670
  Se         3.206483    5.466833    0.146670
  Se         4.788855    2.033702    0.910106
  Se         5.020952   -1.674031    1.543062
  Se         4.467602   -1.968824   -2.210019
  Se        -3.960230   -3.511257    1.543062
  Se        -3.938853   -2.884645   -2.210019
  Se        -1.060722    5.185288    1.543062
  Se        -0.528749    4.853469   -2.210019
  Se        -0.251989    2.613723   -5.028235
  Se         3.217353    2.563984   -3.498736
  Se        -2.137556   -1.525091   -5.028235
  Se        -3.829151    1.504318   -3.498736
  Se         2.389545   -1.088633   -5.028235
  Se         0.611798   -4.068301   -3.498736
   H        -6.664801    2.843535   -0.698657
   H        -7.030722    2.594664    1.447600
   H        -2.127370    6.823116   -0.662931
   H        -4.806729   -0.379201   -5.604274
   H        -3.219174    0.964032   -6.329276
   H         2.074967    4.352349   -5.604274
   H         2.444463    2.305870   -6.329276
   H         0.774711   -3.269902   -6.329276
   H         2.731762   -3.973149   -5.604274
   H         6.972676   -1.569201   -0.662931
   H         6.236256   -3.621610   -0.399509
   H         2.247317   -2.652879    6.522198
   H         4.035964   -2.790504    5.246729
   H         1.268316   -7.386116    1.447600
   H         0.869827   -7.193654   -0.698657
   H        -4.434630   -2.099995    5.246729
   H        -3.421119   -0.619795    6.522198
   H         1.173802    3.272673    6.522198
   H        -6.254534   -3.589951   -0.399509
   H        -4.845306   -5.253914   -0.662931
   H         0.398666    4.890499    5.246729
   H         0.018278    7.211561   -0.399509
   H         5.762406    4.791452    1.447600
   H         5.794973    4.350119   -0.698657
81
CdAg20_C3_IIa_Se
  Ag          0.012467   -0.031392    0.007455
  Ag          0.694599    1.788080   -2.045211
  Ag          2.379610   -0.657364   -1.457945
  Cd          -0.353943   -0.985737   -2.603067
  Ag         -2.158625    1.153549   -1.358811
  Ag         -0.502309    2.711579    0.453562
  Ag          2.305262    1.581632    0.453834
  Ag          0.470126   -2.781163   -0.423125
  Ag         -2.261548   -1.702332   -0.330400
  Ag         -2.304300    0.569059    1.548410
  Ag          0.421823    0.902699    2.646179
  Ag          2.230135   -1.125301    1.413516
  Ag         -0.683552   -1.745406    2.173234
  Ag          3.784759    2.304464   -2.043293
  Ag         -1.654367   -3.896866   -2.316598
  Ag         -1.379489    3.913107   -2.161381
  Ag         -2.102151    3.093397    3.138108
  Ag          1.416594   -3.969994    2.160031
  Ag          4.867084   -0.222856    0.167926
  Ag         -1.723287   -0.122199    4.525985
  Ag         -3.322576   -0.964946   -3.474026
  P          4.980348   -3.196393    2.219273
  P         -0.538451   -3.497403    5.188267
  P          0.226096   -6.322784   -0.378880
  P         -5.309407   -3.438631   -1.599231
  P          0.348402    2.720491    5.885147
  P          5.434811   -0.636669   -3.556387
  P         -0.676373   -2.555648   -5.657963
  P         -5.096647    0.855943    3.447879
  P          5.109482    3.258463    1.340944
  P          1.684645    4.678009   -3.857313
  P         -2.215589    5.834606    0.730454
  P         -4.058499    2.547412   -4.075741
  Se          3.229132   -2.573987    3.459337
  Se          4.902714   -2.842729    0.065171
  Se         -1.007646   -4.257117    3.143615
  Se          0.343654   -1.501354    5.357478
  Se          2.008594   -4.987944   -0.206919
  Se         -1.763245   -5.436937   -0.211438
  Se         -4.727236   -2.364273    0.205166
  Se         -4.044141   -3.463576   -3.434093
  Se          1.841406    2.220680    4.367432
  Se         -1.819926    2.314928    5.614522
  Se          5.966377    0.870529   -2.011821
  Se          3.470312   -1.585371   -3.644592
  Se          0.343091   -3.652076   -4.052241
  Se         -1.307301   -0.460002   -5.191604
  Se         -3.999355   -1.042688    3.599585
  Se         -4.367556    2.337249    1.954736
  Se          4.806633    1.305820    2.301320
  Se          3.497711    3.998067   -0.008382
  Se          0.858889    5.300235   -1.942217
  Se          2.212314    2.535426   -4.144993
  Se         -3.399199    4.568525   -0.585392
  Se         -0.608055    4.912598    1.967464
  Se         -1.961357    2.877663   -4.541182
  Se         -4.596494    1.084712   -2.480109
   H          0.451003    4.096873    6.216271
   H          0.692224    2.115487    7.122677
   H          5.281784    4.222374    2.368129
   H         -3.088541    6.537600    1.600721
   H         -1.599886    6.897622    0.019015
   H          2.834513    5.459490   -4.141789
   H          0.827928    5.023558   -4.935245
   H         -4.714143    3.757102   -3.727092
   H         -4.749707    2.173611   -5.257338
   H          0.196095   -2.499335   -6.775148
   H         -1.767690   -3.296782   -6.184048
   H          0.331764   -7.363352    0.580388
   H          0.375484   -7.043362   -1.592713
   H         -5.556278   -4.807385   -1.313991
   H         -6.594445   -3.011444   -2.024313
   H         -1.730585   -3.606623    5.950857
   H          0.307872   -4.423128    5.853035
   H          5.239327   -4.573713    2.444177
   H         -5.244077    1.462046    4.724057
   H         -6.444718    0.547626    3.129168
   H          6.123975   -2.594803    2.806490
   H          6.369976    3.318071    0.688818
   H          6.446688   -1.629604   -3.482173
   H          5.729729   -0.036598   -4.808211
81
CdAg20_C3_IIIa_Se
  Ag         0.000000    0.000000   -0.026472
  Ag         1.359188    1.034845   -2.284560
  Ag         2.241155    1.666230    0.459878
  Ag         2.543407   -1.089148   -0.548971
  Ag         0.216608   -1.694514   -2.284560
  Ag        -1.575796    0.659669   -2.284560
  Ag        -0.328473    2.747229   -0.548971
  Ag         1.634000   -0.703638    2.147138
  Ag         0.322420   -2.774013    0.459878
  Ag        -2.214934   -1.658081   -0.548971
  Ag        -2.563575    1.107782    0.459878
  Ag        -0.207631    1.766905    2.147138
  Ag        -1.426369   -1.063267    2.147138
  Ag         2.010737    4.103865   -1.735571
  Ag         2.997230   -3.332844    1.686418
  Ag         0.000000    0.000000   -4.738015
  Ag        -4.559420   -0.310583   -1.735571
  Cd         0.000000    0.000000    4.576953
  Ag         1.387713    4.262099    1.686418
  Ag        -4.384943   -0.929255    1.686418
  Ag         2.548683   -3.793282   -1.735571
  P         0.818660    3.536320    5.173266
  P        -3.471873   -1.059180    5.173266
  P         2.653213   -2.477140    5.173266
  P         1.108501   -6.391114    0.448024
  P        -6.089118    2.235567    0.448024
  P         4.980617    4.155547    0.448024
  P         5.767823   -2.280880   -0.428233
  P        -4.859211   -3.854641   -0.428233
  P        -0.908612    6.135521   -0.428233
  P         1.880960    2.999228   -5.224973
  P        -3.537888    0.129345   -5.224973
  P         1.656928   -3.128573   -5.224973
  Se        -1.093371    2.417530    4.729734
  Se         2.514468    3.217254    3.855684
  Se        -1.546957   -2.155652    4.729734
  Se        -4.043458    0.568966    3.855684
  Se         2.640328   -0.261878    4.729734
  Se         1.528990   -3.786220    3.855684
  Se        -0.634133   -5.163961    0.910805
  Se         3.130331   -5.510503    0.147500
  Se        -4.155055    3.131155    0.910805
  Se        -6.337401    0.044305    0.147500
  Se         3.207070    5.466197    0.147500
  Se         4.789188    2.032805    0.910805
  Se         5.019277   -1.674680    1.544026
  Se         4.469031   -1.969569   -2.209922
  Se        -3.959953   -3.509481    1.544026
  Se        -3.940213   -2.885510   -2.209922
  Se        -1.059323    5.184161    1.544026
  Se        -0.528818    4.855079   -2.209922
  Se        -0.254193    2.613622   -5.027596
  Se         3.215951    2.566001   -3.499580
  Se        -2.136367   -1.526949   -5.027596
  Se        -3.830198    1.502095   -3.499580
  Se         2.390560   -1.086673   -5.027596
  Se         0.614247   -4.068096   -3.499580
   H        -6.664518    2.844417   -0.697785
   H        -7.030044    2.595499    1.448546
   H        -2.128560    6.821853   -0.660345
   H        -4.805760   -0.382216   -5.605214
   H        -3.218272    0.961482   -6.329565
   H         2.071872    4.353018   -5.605214
   H         2.441804    2.306364   -6.329565
   H         0.776468   -3.267847   -6.329565
   H         2.733889   -3.970803   -5.605214
   H         6.972178   -1.567539   -0.660345
   H         6.237729   -3.620837   -0.398068
   H         2.246949   -2.653601    6.522202
   H         4.034957   -2.791632    5.245641
   H         1.267254   -7.385947    1.448546
   H         0.868922   -7.193850   -0.697785
   H        -4.435103   -2.098559    5.245641
   H        -3.421561   -0.619114    6.522202
   H         1.174612    3.272716    6.522202
   H        -6.254601   -3.591613   -0.398068
   H        -4.843618   -5.254313   -0.660345
   H         0.400146    4.890191    5.245641
   H         0.016872    7.212450   -0.398068
   H         5.762791    4.790447    1.448546
   H         5.795596    4.349433   -0.697785
81
CdAg20_C3_IIIc_Se
  Ag         0.043221    0.000137   -0.045668
  Ag         0.636931   -0.593366    2.674738
  Ag        -1.298851   -2.216317    1.025284
  Ag         1.595427   -2.334375    0.436053
  Ag         2.649771    0.427712    0.899075
  Ag         0.478679    2.204588    1.695724
  Ag        -1.983751    0.538190    1.795326
  Ag        -0.278221   -2.241748   -1.763143
  Ag         2.065624   -0.602741   -1.916064
  Ag         1.317491    2.232348   -1.192314
  Ag        -1.503812    2.341642   -0.531024
  Ag        -2.601159   -0.377802   -0.884975
  Ag        -0.476173    0.656798   -2.767966
  Ag        -2.227355   -1.239971    4.156430
  Ag         2.368298   -3.587107   -2.298156
  Ag         2.512060    1.467653    3.733902
  Ag         0.479746    4.841072   -0.008728
  Ag        -2.496326   -1.485777   -3.680969
  Cd         -4.156385   -1.580997    1.314789
  Ag        -0.713588    3.650170   -3.128331
  Ag         4.518515   -1.972165    0.018387
  P        -5.768018   -1.980548   -1.976136
  P        -2.265697    1.569708   -5.671926
  P        -0.428279   -4.384785   -4.499637
  P         5.225597   -1.477458   -3.585662
  P        -3.002197    5.675964   -0.815335
  P        -3.012156   -4.725794    3.249799
  P         3.109364   -5.343750    0.865238
  P         2.804189    4.711574   -2.962735
  P        -5.085903    1.166992    3.640699
  P         0.590221   -0.241510    6.227455
  P         1.945194    5.000087    3.332376
  P         5.687993    0.192512    2.728387
  Se        -4.593172   -0.216233   -2.684805
  Se        -4.919210   -3.394884   -0.541476
  Se        -0.909058   -0.166825   -5.308873
  Se        -3.012706    2.680391   -3.945125
  Se        -1.998605   -3.964892   -2.973432
  Se         1.288310   -3.045177   -4.632274
  Se         3.946605    0.288849   -3.448770
  Se         5.011186   -3.221166   -2.223787
  Se        -3.677381    3.728324   -0.113837
  Se        -1.036436    5.963384   -1.816287
  Se        -4.228299   -2.912458    3.730716
  Se        -1.344076   -4.690558    1.851692
  Se         1.413731   -5.297959   -0.529948
  Se         3.562008   -3.479151    1.991008
  Se         1.671298    3.259380   -4.155610
  Se         2.989697    4.329080   -0.773105
  Se        -5.751084    0.571745    1.641356
  Se        -2.924279    1.331048    4.173065
  Se         0.466086    1.762100    5.400100
  Se         0.157861   -1.993057    4.912385
  Se         3.520820    3.663567    2.650629
  Se        -0.115823    4.702758    2.553016
  Se         4.126845   -0.605069    4.014790
  Se         5.281774    0.483762    0.551420
   H        -3.033246    6.624731    0.239823
   H        -3.969705    6.218948   -1.701121
   H        -5.670286    2.437741    3.873449
   H         2.331453    6.340836    3.073525
   H         1.832024    5.000889    4.747427
   H        -0.254842   -0.338077    7.363382
   H         1.865558   -0.501860    6.793392
   H         6.168033    1.441611    3.202219
   H         6.843496   -0.622870    2.843939
   H         2.859327   -6.367856    1.815291
   H         4.277204   -5.837404    0.224985
   H        -1.041166   -4.464582   -5.777413
   H        -0.027411   -5.730326   -4.292263
   H         5.175066   -2.019794   -4.896707
   H         6.585227   -1.077710   -3.506642
   H        -1.593291    2.417052   -6.590798
   H        -3.369921    1.131383   -6.448669
   H        -6.189179   -2.748211   -3.091652
   H         2.345243    6.036337   -3.190549
   H         4.117960    4.777262   -3.495477
   H        -7.006118   -1.467041   -1.507031
   H        -5.724484    0.379487    4.634722
   H        -3.964993   -5.706311    2.866837
   H        -2.608099   -5.218020    4.518285
81
HgAg20_T_I_Se
  Hg       0.000000    0.000000    0.000000
  Ag        1.471797    2.454555   -0.056235
  Ag        0.056235   -1.471797    2.454555
  Ag       -0.056235    1.471797    2.454555
  Ag        2.454555    0.056235   -1.471797
  Ag        2.454555   -0.056235    1.471797
  Ag       -1.471797    2.454555    0.056235
  Ag       -1.471797   -2.454555   -0.056235
  Ag        0.056235    1.471797   -2.454555
  Ag       -0.056235   -1.471797   -2.454555
  Ag       -2.454555    0.056235    1.471797
  Ag       -2.454555   -0.056235   -1.471797
  Ag        1.471797   -2.454555    0.056235
  Ag        2.714758    2.714758    2.714758
  Se       2.325528    4.738445    1.072505
  Se       1.072505    2.325528    4.738445
  Se       4.738445    1.072505    2.325528
  Ag        2.751416    2.751416   -2.751416
  Se       4.774171    2.766039   -1.054961
  Se       1.054961    4.774171   -2.766039
  Se       2.766039    1.054961   -4.774171
  Se       2.766039   -1.054961    4.774171
  Ag        2.751416   -2.751416    2.751416
  Se      -2.766039    1.054961    4.774171
  Ag       -2.751416    2.751416    2.751416
  Ag       -2.714758   -2.714758    2.714758
  Se      -1.072505   -2.325528    4.738445
  P       4.257122    4.630084   -0.045442
  P       0.045442    4.257122   -4.630084
  Se      -1.072505    2.325528   -4.738445
  Se       4.738445   -1.072505   -2.325528
  P       4.630084    0.045442   -4.257122
  P       4.257122   -4.630084    0.045442
  Se       4.774171   -2.766039    1.054961
  Ag        2.714758   -2.714758   -2.714758
  P      -0.045442    4.257122    4.630084
  Se      -1.054961    4.774171    2.766039
  Se      -2.325528    4.738445   -1.072505
  P      -4.257122    4.630084    0.045442
  Ag       -2.714758    2.714758   -2.714758
  P      -4.630084    0.045442    4.257122
  Se      -4.738445   -1.072505    2.325528
  P       4.630084   -0.045442    4.257122
  P       0.045442   -4.257122    4.630084
  Se       2.325528   -4.738445   -1.072505
  P      -4.257122   -4.630084   -0.045442
  Se      -2.325528   -4.738445    1.072505
  Se      -4.774171   -2.766039   -1.054961
  Ag       -2.751416   -2.751416   -2.751416
  Se      -4.774171    2.766039    1.054961
  Se       1.054961   -4.774171    2.766039
  Se      -1.054961   -4.774171   -2.766039
  P      -0.045442   -4.257122   -4.630084
  Se       1.072505   -2.325528   -4.738445
  Se      -2.766039   -1.054961   -4.774171
  P      -4.630084   -0.045442   -4.257122
  Se      -4.738445    1.072505   -2.325528
   H       0.941603    4.252344   -5.730857
   H      -0.834127    5.313978   -4.981336
   H       4.252344    5.730857   -0.941603
   H       5.313978    4.981336    0.834127
   H       5.730857    0.941603   -4.252344
   H       4.981336   -0.834127   -5.313978
   H      -0.941603   -4.252344   -5.730857
   H       0.834127   -5.313978   -4.981336
   H      -4.981336    0.834127   -5.313978
   H       4.252344   -5.730857    0.941603
   H       5.313978   -4.981336   -0.834127
   H       0.941603   -4.252344    5.730857
   H      -0.834127   -5.313978    4.981336
   H       5.730857   -0.941603    4.252344
   H       4.981336    0.834127    5.313978
   H      -4.252344   -5.730857   -0.941603
   H      -5.313978   -4.981336    0.834127
   H      -4.981336   -0.834127    5.313978
   H      -5.730857    0.941603    4.252344
   H      -0.941603    4.252344    5.730857
   H       0.834127    5.313978    4.981336
   H      -4.252344    5.730857    0.941603
   H      -5.313978    4.981336   -0.834127
   H      -5.730857   -0.941603   -4.252344
81
HgAg20_T_II_Se
 Ag         -0.043163    0.025243    0.034465
 Hg         2.288272   -1.369360   -0.651217
 Ag         -2.205540   -1.476939    1.114098
 Ag          0.522077   -2.153147    1.792489
 Ag          0.366117   -0.335618   -2.754391
 Ag         -0.622428   -2.553177   -1.046863
 Ag          2.232217    0.339511    1.743803
 Ag         -2.280338    1.562716    0.712884
 Ag          2.022650    1.560295   -1.202816
 Ag         -0.735957    2.250565   -1.631209
 Ag         -0.426505    0.390111    2.817253
 Ag          0.421066    2.623947    1.092827
 Ag         -2.374271   -0.308202   -1.570738
 Ag          1.640994   -4.424584   -0.059843
 Se         4.108429   -3.479457   -0.351375
 Se         0.665465   -4.792075    2.337296
 Se         0.212810   -4.830712   -2.223073
 Ag          3.359396   -0.284864   -3.247643
 Se         2.884174   -2.814638   -3.904937
 Se         5.422194    0.240927   -1.670496
 Se         2.381028    1.613169   -4.783514
 Se        -2.591709   -5.015062    0.338221
 Ag         -3.572318   -3.014201   -1.081982
 Se        -0.469065   -2.164216    5.198900
 Ag          1.763494   -1.090379    4.296537
 Ag         -3.418528    0.313398    3.261170
 Se        -3.713055   -2.296163    3.198254
 P         4.334614   -3.733460   -2.572036
 P         5.457477    2.387494   -2.032369
 Se         3.678569    3.638307   -1.511938
 Se        -0.430277   -0.890780   -5.276923
 P         1.237953    0.324970   -6.127313
 P        -4.573874   -1.370326   -4.142711
 Se        -3.142665   -2.949873   -3.689809
 Ag         -1.824647    1.092105   -4.238051
 P         2.545770   -4.532469    3.518235
 Se         3.656693   -2.668755    3.321713
 Se         4.849727    1.017908    2.029414
 P         4.458335    1.369513    4.195465
 Ag          3.454742    3.026212    1.042513
 P        -1.255915   -0.380586    6.178533
 Se        -1.716984    1.418409    4.937270
 P        -1.474490   -5.956243   -1.279107
 P        -5.529940   -2.387592    1.905500
 Se        -4.235015    0.658269   -3.270067
 P        -4.302428    3.827541    2.517206
 Se        -4.782138    1.841653    1.604149
 Se        -2.210021    4.418890    2.691519
 Ag         -1.686883    4.486153    0.107320
 Se         2.381901    1.414166    4.873554
 Se        -5.446966   -1.454557   -0.065340
 Se        -3.599741    3.897530   -1.613423
 P        -2.585829    4.589251   -3.427781
 Se        -0.751534    3.493183   -4.057468
 Se         0.519733    5.617999   -0.766028
 P         1.362183    6.074533    1.192416
 Se         1.821081    4.394251    2.589049
  H         5.742549    2.681630   -3.391377
  H         6.590624    2.934085   -1.376510
  H         5.663588   -3.327600   -2.861371
  H         4.390804   -5.126785   -2.832323
  H         2.079102   -0.582887   -6.822618
  H         0.735610    1.120255   -7.189877
  H        -2.234689    5.961738   -3.336921
  H        -3.525200    4.603809   -4.491740
  H         2.537609    6.848453    1.010449
  H        -5.895999   -1.736231   -3.778151
  H        -4.689085   -1.245983   -5.551613
  H        -5.885832   -3.759281    1.824887
  H        -6.630124   -1.848263    2.621636
  H        -2.321116   -6.344255   -2.350343
  H        -0.986401   -7.211305   -0.831295
  H        -5.062977    4.783392    1.794219
  H        -4.904547    3.892786    3.800622
  H        -2.417054   -0.741168    6.910175
  H        -0.395312    0.073290    7.212129
  H         2.194453   -4.796492    4.867739
  H         3.411165   -5.619588    3.229846
  H         5.220036    0.399406    4.897980
  H         5.092145    2.575050    4.594446
  H         0.539159    6.971025    1.922916
81
HgAg20_T_IIIa_Se
  Ag      -0.130917   -0.001071   -0.000109
  Ag       2.049325    0.229992    1.755456
  Ag       0.437336   -0.424305   -2.738588
  Ag       2.050414   -1.641878   -0.657348
  Ag       0.433666    2.582645    1.005399
  Ag       2.064559    1.384394   -1.071110
  Ag       0.412498   -2.166025    1.736716
  Ag      -2.387879   -0.243627   -1.686010
  Ag      -0.685705    0.527767    2.727435
  Ag      -2.387192    1.589104    0.612344
  Ag      -0.688496   -2.625537   -0.912964
  Ag      -2.401678   -1.316739    1.050627
  Ag      -0.664444    2.102366   -1.822083
  Hg      4.640968   -0.019392    0.013383
  Se      4.639786   -0.479132    2.623194
  Se      4.646123   -2.049017   -1.688322
  Se      4.660845    2.472980   -0.884767
  Ag       1.504184    2.322173    3.768789
  Se      3.761237    3.229568    2.623213
  Se      1.748586    0.184010    5.309202
  Se     -0.543507    3.956013    4.036207
  Se      3.774674    0.638859   -4.108178
  Ag       1.528298    2.094512   -3.890383
  Se      1.749583   -4.704070   -2.483707
  Ag       1.483202   -4.432253    0.135009
  Ag      -1.631579   -2.339187   -3.799537
  Se      0.744076   -2.011974   -4.911026
  P      5.042419    1.636914    3.320589
  P     -0.203151    0.361419    6.270614
  Se     -2.051619    0.256123    5.028816
  Se      0.752010    5.256471    0.712043
  P      0.240714    5.612457    2.855260
  P     -0.167733    5.248513   -3.455109
  Se      1.779510    4.498391   -2.816307
  Ag      -1.621009    4.462669   -0.141186
  P      5.028890   -3.713649   -0.200938
  Se      3.729529   -3.905913    1.513292
  Se      0.703927   -3.252999    4.198802
  P      0.186514   -5.282835    3.428491
  Ag      -1.660205   -2.103173    3.922707
  P     -0.202954   -5.615314   -2.824994
  Se     -2.050037   -4.477064   -2.313462
  P      5.064295    2.024819   -3.068400
  P      0.246116   -0.325624   -6.286005
  Se     -2.021482    4.239002   -2.735849
  P     -5.224355   -1.660539   -3.219554
  Se     -3.522677   -0.538814   -4.125017
  Se     -5.040546   -2.353429   -1.157700
  Ag      -4.856238    0.020668   -0.015344
  Se     -0.584391   -5.470430    1.397814
  Se     -0.528859    1.526587   -5.436585
  Se     -5.028979    2.200896   -1.495045
  P     -5.216384    3.633552    0.140651
  Se     -3.519839    3.850683    1.573014
  Se     -5.047263    0.216666    2.612005
  P     -5.249103   -1.914221    3.040831
  Se     -3.555934   -3.271428    2.523788
   H     -0.301646    1.564236    7.017801
   H     -0.282466   -0.619068    7.293287
   H      5.057553    1.491240    4.732348
   H      6.402673    1.924802    3.036518
   H      1.402905    6.176812    3.444029
   H     -0.671734    6.696081    2.939103
   H     -6.364821    3.376092    0.934115
   H     -5.525805    4.906612   -0.405059
   H     -5.564482   -2.072343    4.415435
   H     -0.266026    5.284843   -4.870652
   H     -0.240545    6.627068   -3.126795
   H      1.412114   -0.101519   -7.064656
   H     -0.665759   -0.786241   -7.270945
   H      5.091413    3.322878   -3.641926
   H      6.421583    1.624329   -3.174831
   H     -6.370281   -0.842261   -3.398830
   H     -5.535547   -2.772416   -4.044865
   H     -0.273048   -6.013721   -4.185118
   H     -0.312959   -6.861512   -2.154549
   H      5.050886   -4.862181   -1.034516
   H      6.385050   -3.615148    0.205368
   H      1.343181   -6.081181    3.629670
   H     -0.735099   -5.893387    4.318179
   H     -6.397739   -2.469564    2.418481
81
HgAg20_T_IIIb_Se
  Ag        -0.129579    0.000059    0.000040
  Ag        -2.390261   -0.073140    1.695875
  Ag         2.056058    1.474072    0.966231
  Ag         0.430006   -0.112095    2.771076
  Ag        -2.390296    1.506410   -0.782411
  Ag        -0.676276    2.404190    1.397272
  Ag        -0.678849   -2.411575    1.383446
  Ag         2.054554    0.098672   -1.761667
  Ag        -2.391897   -1.429528   -0.911342
  Ag        -0.678710    0.008216   -2.780181
  Ag         2.054448   -1.575943    0.793593
  Ag         0.427614   -2.344274   -1.482424
  Ag         0.430109    2.455483   -1.288919
  Ag        -1.635624    1.575423    4.171363
  Se        -3.531656   -0.247203    4.142582
  Se         0.735788    1.033550    5.205760
  Se        -2.040330    3.957921    3.117948
  Ag        -4.856423    0.002592    0.001500
  Se        -5.038047    2.112767    1.579312
  Se        -5.040509   -2.418935    1.039582
  Se        -5.040079    0.314353   -2.614801
  Se         1.759537    4.132683    3.344485
  Ag         1.507519    4.368911    0.720679
  Se         3.756165   -1.431000    3.918512
  Ag         1.504089   -2.810340    3.423262
  Hg         4.639798   -0.002490   -0.001174
  Se         4.649637    1.659879    2.061439
  P        -5.227889    1.034679    3.467651
  P        -5.231637   -3.514533   -0.838506
  Se        -3.535220   -3.459934   -2.285963
  Se        -3.531318    3.713355   -1.853567
  P        -5.228864    2.488844   -2.624773
  P         0.230774    5.839904   -2.353950
  Se        -0.547502    5.641216   -0.327186
  Ag        -1.637275    2.826138   -3.448234
  P         0.229328   -0.881715    6.234134
  Se        -0.551224   -2.536453    5.048523
  Se        -2.046161   -4.676732    1.868329
  P        -0.199196   -5.815394    2.381651
  Ag        -1.640494   -4.398488   -0.721857
  P         5.044640   -2.597615    2.636474
  Se         4.646532   -2.620187    0.407044
  P        -0.191954    4.970511    3.845706
  P         5.048170    3.578540    0.926102
  Se         0.734779    3.991203   -3.498699
  P         5.044050   -0.990324   -3.566721
  Se         4.647898    0.952477   -2.472129
  Se         3.753355   -2.682291   -3.197770
  Ag         1.502669   -1.561081   -4.145399
  Se         1.753486   -4.964924    1.907036
  Se         3.758161    4.106187   -0.723800
  Se         1.755306    0.829213   -5.252423
  P        -0.197029    0.845416   -6.226961
  Se        -2.044484    0.722742   -4.984754
  Se        -0.554240   -3.102965   -4.721277
  P         0.222622   -4.958500   -3.880675
  Se         0.730217   -5.026054   -1.708114
   H        -6.379571   -3.109269   -1.568501
   H        -5.543325   -4.867431   -0.544188
   H        -6.376448    0.200761    3.483248
   H        -5.537718    1.966505    4.492252
   H        -6.376483    2.919752   -1.909129
   H        -5.539812    2.910649   -3.943672
   H        -0.301449   -0.194508   -7.187334
   H        -0.272456    2.001465   -7.046342
   H        -0.692097   -6.003061   -4.173766
   H         1.395081    6.651496   -2.394669
   H        -0.681671    6.618386   -3.112332
   H         5.071820    4.544001    1.966250
   H         6.405942    3.552462    0.514093
   H        -0.295061    6.322338    3.425463
   H        -0.267456    5.101973    5.256574
   H         5.066619   -0.572049   -4.922869
   H         6.401842   -1.334963   -3.339522
   H         6.402957   -2.229998    2.820350
   H         5.065922   -3.981273    2.952122
   H         1.393095   -1.253927    6.957343
   H        -0.682776   -0.613084    7.287535
   H        -0.302856   -6.127291    3.762465
   H        -0.276080   -7.102876    1.790037
   H         1.384889   -5.401708   -4.565242
81
HgAg20_C3_I_Se
 Hg        0.000000    0.000000   -0.043818
 Ag         1.026208    1.371133    2.237689
 Ag         1.685580    2.254273   -0.584512
 Ag        -1.111560    2.593171    0.445629
 Ag        -1.700539    0.203156    2.237689
 Ag         0.674332   -1.574288    2.237689
 Ag         2.801532   -0.333946    0.445629
 Ag        -0.747299    1.641352   -2.262636
 Ag        -2.795048    0.332619   -0.584512
 Ag        -1.689972   -2.259225    0.445629
 Ag         1.109468   -2.586892   -0.584512
 Ag         1.795102   -0.173496   -2.262636
 Ag        -1.047803   -1.467856   -2.262636
 Ag         4.070394    2.034423    1.759674
 Ag        -3.355238    3.085696   -1.692535
 Ag         0.000000    0.000000    4.693924
 Ag        -0.273335   -4.542277    1.759674
 Ag         0.000000    0.000000   -4.705768
 Ag         4.349910    1.362874   -1.692535
 Ag        -0.994672   -4.448569   -1.692535
 Ag        -3.797059    2.507853    1.759674
 P        3.554247    0.705802   -5.169459
 P       -1.165881   -3.430969   -5.169459
 P       -2.388366    2.725167   -5.169459
 P       -6.400330    1.187411   -0.525499
 P        2.171837   -6.136554   -0.525499
 P        4.228493    4.949143   -0.525499
 P       -2.276944    5.750038    0.614851
 P       -3.841207   -4.846910    0.614851
 P        6.118151   -0.903128    0.614851
 P        2.871167    2.062233    5.209532
 P        0.350362   -3.517620    5.209532
 P       -3.221530    1.455387    5.209532
 Se        2.378290   -1.136430   -4.700806
 Se        3.327180    2.436182   -3.854956
 Se       -2.173322   -1.491444   -4.700806
 Se        0.446206   -4.099513   -3.854956
 Se       -0.204967    2.627874   -4.700806
 Se       -3.773386    1.663331   -3.854956
 Se       -5.200654   -0.630513   -0.693134
 Se       -5.500737    3.175852   -0.102650
 Se        3.146368   -4.188642   -0.693134
 Se       -0.000000   -6.351704   -0.102650
 Se        5.500737    3.175852   -0.102650
 Se        2.054287    4.819155   -0.693134
 Se       -1.634682    5.045762   -1.366201
 Se       -1.967879    4.365502    2.333301
 Se       -3.552417   -3.938557   -1.366201
 Se       -2.796696   -3.886984    2.333301
 Se        5.187099   -1.107205   -1.366201
 Se        4.764575   -0.478518    2.333301
 Se        2.614529   -0.094012    5.085948
 Se        2.456919    3.302223    3.404606
 Se       -1.388681   -2.217242    5.085948
 Se        1.631349   -3.778866    3.404606
 Se       -1.225848    2.311254    5.085948
 Se       -4.088268    0.476643    3.404606
  H        2.840567   -6.921542    0.449729
  H        2.403244   -6.902217   -1.698466
  H        6.804354   -2.113344    0.895086
  H       -0.060840   -4.804651    5.643333
  H        1.226175   -3.126355    6.255962
  H        4.191370    2.349637    5.643333
  H        2.094415    2.625076    6.255962
  H       -3.320590    0.501278    6.255962
  H       -4.130530    2.455014    5.643333
  H       -1.571967    6.949416    0.895086
  H       -3.618148    6.216821    0.581568
  H       -2.595279    2.281563   -6.501808
  H       -2.716677    4.101941   -5.275930
  H       -7.179117    1.369838   -1.698466
  H       -7.414515    1.000768    0.449729
  H       -2.194047   -4.403682   -5.275930
  H       -0.678252   -3.388360   -6.501808
  H        3.273531    1.106796   -6.501808
  H       -3.574851   -6.241818    0.581568
  H       -5.232387   -4.836072    0.895086
  H        4.910724    0.301741   -5.275930
  H        7.192999    0.024997    0.581568
  H        4.775873    5.532379   -1.698466
  H        4.573948    5.920774    0.449729
81
HgAg20_C3_IIb_Se
   Ag         -0.043483   -0.084185   -0.046359
   Hg         0.903199    2.556883   -0.212777
   Ag          1.182016    0.547405   -2.542023
   Ag         -1.562276    1.629901   -1.759186
   Ag         -1.582521    1.875094    1.311546
   Ag          1.043482    0.973578    2.363784
   Ag          2.800556    0.145697   -0.042333
   Ag         -1.248502   -1.116542   -2.397466
   Ag         -2.878289   -0.389424   -0.071090
   Ag         -1.278613   -0.856309    2.414948
   Ag          1.435667   -1.844237    1.640047
   Ag          1.539795   -2.043559   -1.345780
   Ag         -1.008408   -2.700305    0.246849
   Ag          4.070564    2.486713   -1.515574
   Ag         -4.022858    0.104187   -2.828516
   Ag          0.413015    3.947450    2.384778
   Ag          0.620700   -0.893869    4.754370
   Ag         -0.483687   -4.041949   -2.434743
   Ag          3.893771   -0.772564   -2.799175
   Ag         -0.394886   -3.783693    3.050874
   Ag         -4.007913    2.763160   -0.463714
   P          2.835240   -4.038106   -3.945384
   P         -1.074625   -6.199103    0.444416
   P         -3.326278   -3.039311   -4.494481
   P         -6.556382    0.098705   -0.031296
   P          3.094423   -3.621838    4.474529
   P          3.378975    2.092426   -5.124703
   P         -3.213038    3.482858   -4.048743
   P         -2.931369   -2.007341    5.089601
   P          6.186933   -0.145735    0.023939
   P          3.028350    5.465647    0.407290
   P          1.379539    2.586939    5.554419
   P         -2.908924    5.187224    2.062169
   Se          2.034610   -4.614753   -1.938998
   Se          2.497426   -2.005470   -4.664829
   Se         -2.352369   -4.794025   -0.739694
   Se          0.751556   -5.411483    1.354701
   Se         -1.123881   -2.675235   -4.589168
   Se         -4.391171   -2.486535   -2.669883
   Se         -5.086861   -0.967881    1.180558
   Se         -5.969055    1.507834   -1.647747
   Se          3.667128   -2.887480    2.499813
   Se          1.028244   -3.416406    5.276845
   Se          5.000226    1.483543   -3.733248
   Se          1.295615    2.253288   -4.502151
   Se         -2.658783    1.443083   -4.637613
   Se         -2.458471    4.211058   -2.084081
   Se         -2.949575   -3.194428    3.230135
   Se         -1.899006   -0.041678    4.989516
   Se          5.135716   -1.897316   -0.768599
   Se          4.964982    1.564849    0.780587
   Se          3.051192    4.268194    2.217474
   Se          2.381369    4.524565   -1.524733
   Se         -0.544368    3.151662    4.704627
   Se          2.525366    0.933188    4.607394
   Se         -1.098186    5.574152    0.926610
   Se         -3.776806    3.132566    2.129737
    H          3.945680   -3.072927    5.468849
    H          3.403176   -5.003284    4.584188
    H          7.002096   -0.580292    1.100906
    H          1.198069    2.275639    6.926869
    H          2.267250    3.692592    5.624223
    H          4.318239    6.009896    0.178294
    H          2.238458    6.636251    0.551965
    H         -2.767041    5.584602    3.417487
    H         -3.927379    6.064658    1.608855
    H         -2.735442    4.369035   -5.049242
    H         -4.615404    3.689091   -4.141085
    H         -3.578325   -4.408335   -4.772112
    H         -3.884961   -2.411594   -5.638293
    H         -7.450602   -0.817746   -0.644682
    H         -7.439836    0.817618    0.815521
    H         -1.925206   -6.804242    1.406285
    H         -0.737009   -7.310139   -0.371888
    H          2.344218   -4.947417   -4.918392
    H         -2.463252   -2.785874    6.181891
    H         -4.282004   -1.784197    5.464385
    H          4.218050   -4.358053   -3.930717
    H          7.161700    0.335657   -0.889832
    H          3.503603    1.222349   -6.239216
    H          3.768737    3.332763   -5.693140
81
HgAg20_C3_IIIb_Se
Ag       0.199933   -0.010266    0.000903
Ag      -2.030314   -0.538064    1.614628
Ag       0.699681   -1.080058    2.591304
Ag      -0.213792    1.761453    2.201616
Ag      -1.941997    1.778916   -0.246677
Ag      -2.066121   -0.993652   -1.324795
Ag      -0.419045   -2.767420    0.420550
Ag       2.399262    1.052500    1.403434
Ag       0.847294    2.736696   -0.393306
Ag      -0.280176    1.039767   -2.610341
Ag       0.649997   -1.751372   -2.205946
Ag       2.264481   -1.901507    0.282791
Ag       2.354597    0.554337   -1.717624
Ag      -1.821471   -3.315983    3.016354
Ag       1.935305    3.962452    2.153524
Hg      -4.357448    0.183565    0.026564
Ag      -1.749938   -0.839499   -4.427059
Ag       4.763437   -0.204591   -0.026957
Ag       1.589638   -3.967372    2.401947
Ag       1.707311   -0.210218   -4.585970
Ag      -1.487741    4.369383    1.433195
P       5.096244   -3.530463    1.484083
P       5.229881    0.134226   -3.656285
P       5.383478    2.740851    2.082343
P       0.899718    6.447823   -0.477973
P       0.441766   -3.667459   -5.377605
P       0.519042   -2.859664    5.841260
P      -0.491120    3.683554    4.952309
P      -0.621897    2.495443   -5.626649
P      -0.943073   -6.080273    0.686020
P      -5.206955   -1.789464    3.044250
P      -5.218091   -1.400151   -3.213805
P      -4.971818    3.832986    0.249500
Se       4.641739   -2.775566   -0.571598
Se       3.850461   -2.857834    3.144826
Se       4.818628    1.556001   -1.978644
Se       3.877684   -1.550716   -3.959168
Se       4.818603    0.611928    2.471609
Se       4.142250    3.919964    0.729919
Se       0.856031    4.829889   -1.943670
Se       0.438028    6.125017    1.672680
Se       0.456034   -4.131821   -3.244858
Se       0.057665   -1.619440   -6.152646
Se      -0.014248   -4.525834    4.468760
Se       0.642384   -0.783500    5.176760
Se       1.485481    2.842690    4.503904
Se      -2.177523    3.077422    3.639587
Se       1.394060    2.406175   -4.763221
Se      -2.296212    1.751595   -4.371336
Se       1.099106   -5.409479    0.241602
Se      -2.529707   -4.528751    0.769997
Se      -5.463818   -2.204136    0.921437
Se      -3.217580   -1.268165    3.897843
Se      -5.361489    0.659780   -2.522204
Se      -3.299162   -2.527164   -3.134826
Se      -5.259425    2.221824    1.686962
Se      -2.998068    4.193038   -0.714917
 H      -0.483822   -4.520304   -6.033422
 H       1.661645   -4.070667   -5.981670
 H      -1.313722   -7.023251   -0.307611
 H      -5.696274   -1.418828   -4.548513
 H      -6.174080   -2.220125   -2.558066
 H      -5.717824   -2.910872    3.745568
 H      -6.090686   -0.762213    3.468528
 H      -5.909183    3.736454   -0.812687
 H      -5.387708    5.029372    0.886950
 H      -0.827054    3.315213    6.280999
 H      -0.440982    5.099113    5.057224
 H       6.725118    2.784292    1.620776
 H       5.502914    3.356413    3.355638
 H       2.161493    7.098472   -0.494243
 H       0.046318    7.494990   -0.913212
 H       5.349197    0.929141   -4.826149
 H       6.551441   -0.365202   -3.518706
 H       6.452346   -3.242978    1.789622
 H      -0.663236    1.885148   -6.908403
 H      -0.893184    3.850091   -5.951270
 H       5.122284   -4.946372    1.388952
 H      -0.980894   -6.878790    1.859938
 H       1.736438   -3.257656    6.453686
 H      -0.379670   -2.945607    6.936303
81
HgAg20_C3_IIId_Se
   Ag        -0.142709   -0.012826   -0.038262
   Ag         2.039779    1.493654    0.871233
   Ag         1.806232    0.543844   -1.990619
   Ag         0.004967    2.681547   -0.934482
   Ag        -0.616062    1.950720    1.928696
   Ag         0.755108   -0.542846    2.588888
   Ag         2.276723   -1.413123    0.177374
   Ag        -1.070094    0.622630   -2.641427
   Ag        -2.570879    1.405683   -0.287929
   Ag        -2.142340   -0.648001    1.857248
   Ag        -0.317836   -2.718980    0.838491
   Ag         0.396488   -2.017588   -1.941271
   Ag        -2.386839   -1.519187   -0.863818
   Hg        4.861709    0.168141   -0.290930
   Ag        -2.458021    3.305289   -2.656991
   Ag         1.756464    1.982049    3.768634
   Ag        -1.206231   -2.498196    4.016096
   Ag        -1.939448   -2.023048   -3.846431
   Ag         3.270616   -1.976901   -2.653460
   Ag        -3.185720   -3.534898    1.262427
   Ag        -1.714313    4.581614    0.581958
   P        1.149704   -3.593968   -5.071004
   P       -4.379546   -4.140260   -2.114524
   P       -3.069161    1.054666   -5.462101
   P       -5.275902    3.916638   -0.222384
   P       -0.592660   -5.896181    2.692164
   P        5.019509    1.253144   -3.822267
   P        0.260486    5.758722   -2.374707
   P       -4.776082   -1.390255    3.821800
   P        5.102312   -3.560788    0.165707
   P        5.132071    2.404887    2.627003
   P        1.120771   -0.651935    6.147212
   P       -0.233849    4.926874    3.910208
   Se       -0.344847   -4.094980   -3.490422
   Se        2.167271   -1.664490   -5.014566
   Se       -4.305446   -1.984610   -2.697348
   Se       -2.758675   -4.954537   -0.901655
   Se       -1.101803    0.017519   -5.284685
   Se       -4.148908    1.547045   -3.628491
   Se       -4.952611    1.918148    0.595027
   Se       -3.635029    5.133545   -1.100329
   Se        0.881488   -4.976650    1.372548
   Se       -2.351043   -4.784858    3.477385
   Se        5.678819   -0.578891   -2.685603
   Se        3.209833    2.327270   -3.328977
   Se       -0.174503    4.088096   -3.727407
   Se        0.728180    5.259465   -0.256679
   Se       -5.029668   -1.697444    1.660491
   Se       -2.865454   -0.475587    4.504588
   Se        3.522955   -4.162483   -1.195127
   Se        4.765090   -1.789563    1.527142
   Se        4.210333    0.857736    3.804292
   Se        4.511206    2.669757    0.466472
   Se        0.068054    1.180519    5.636878
   Se        1.351039   -2.236132    4.600640
   Se        1.728616    4.537956    3.056750
   Se       -2.029599    3.891348    3.094257
    H        0.060893   -6.446594    3.825537
    H       -1.126466   -7.065731    2.089798
    H        5.388960   -4.623921    1.059826
    H        0.504586   -1.231574    7.286442
    H        2.427315   -0.387416    6.636565
    H        6.545245    2.275843    2.625336
    H        4.949526    3.710324    3.154328
    H       -0.244045    4.681744    5.308407
    H       -0.477707    6.323757    3.860674
    H        1.365956    6.473919   -2.905002
    H       -0.759864    6.745148   -2.433500
    H       -3.924471    0.291024   -6.299005
    H       -2.847130    2.206216   -6.261660
    H       -6.286349    3.886747   -1.219300
    H       -5.888356    4.734334    0.762965
    H       -5.643496   -4.343203   -1.501501
    H       -4.505561   -4.928194   -3.288357
    H        0.538448   -3.725340   -6.344911
    H       -5.041537   -2.585257    4.542408
    H       -5.836350   -0.557361    4.264973
    H        2.080711   -4.665427   -5.094062
    H        6.356099   -3.384352   -0.478297
    H        5.036996    0.769243   -5.157004
    H        6.138446    2.125996   -3.821528
81
HgAg20_C3_IIa_Se
   Ag          0.058085    0.000667   -0.050623
   Ag         -0.059828    0.753480    2.692856
   Ag         -0.937589    2.633071    0.485185
   Hg         -2.508240    0.096426    1.043237
   Ag         -0.540351   -2.121459    1.758308
   Ag          2.073273   -0.931400    1.694739
   Ag          1.895714    1.986595    0.837260
   Ag         -2.005084    0.909593   -1.776874
   Ag         -1.757962   -1.941786   -1.113871
   Ag          1.070615   -2.599341   -0.640212
   Ag          2.640021   -0.116435   -1.135736
   Ag          0.770681    2.129428   -1.806702
   Ag          0.343324   -0.759924   -2.776410
   Ag          0.848408    3.718291    3.038059
   Ag         -4.568548   -0.694638   -1.352877
   Ag          0.769387   -1.536370    4.365187
   Ag          3.925332   -2.986423    0.208838
   Ag         -0.685071    1.576818   -4.418821
   Ag          1.023036    4.769975   -0.321603
   Ag          2.894386   -2.412723   -3.113820
   Ag         -3.988402   -2.555788    1.667069
   P          0.609890    4.946857   -3.917838
   P          1.415629   -0.881529   -6.080198
   P         -4.289348    1.077733   -4.472048
   P         -4.525415   -4.449856   -1.467396
   P          6.166010   -0.965249   -1.941651
   P         -1.846726    5.944664    1.855074
   P         -5.992641    0.662834    1.734395
   P          2.088397   -5.674996   -1.617782
   P          4.206342    4.368199    1.488732
   P          0.675988    1.637648    6.036337
   P          3.958344   -3.052039    3.858252
   P         -2.118501   -3.607341    4.600654
   Se          1.553043    2.950960   -4.261965
   Se         -0.745640    5.159985   -2.218560
   Se         -0.668710   -0.914047   -5.288524
   Se          3.013867   -0.325201   -4.686289
   Se         -2.955316    2.648607   -3.612566
   Se         -3.960115   -1.000436   -3.880994
   Se         -2.362172   -4.386508   -1.741650
   Se         -5.639157   -2.915660   -0.302973
   Se          5.053212    0.792428   -1.259986
   Se          5.268917   -2.994602   -2.031542
   Se          0.373557    6.039484    1.939593
   Se         -2.925157    4.182150    1.154973
   Se         -5.397533    1.515262   -0.182763
   Se         -4.432565   -0.292319    3.037746
   Se          1.160658   -4.380877   -3.134625
   Se          2.114911   -4.913428    0.471588
   Se          3.565833    4.161405   -0.603250
   Se          3.386515    2.902157    2.950362
   Se          2.302989    0.440732    5.223113
   Se         -0.836284    2.467761    4.632725
   Se          1.932514   -3.846629    3.826570
   Se          4.584402   -1.565488    2.318157
   Se         -1.772011   -1.533791    5.145887
   Se         -2.103044   -4.174749    2.439733
    H          7.354246   -1.089925   -1.175496
    H          6.698187   -0.731410   -3.236902
    H          5.621244    4.262304    1.520724
    H          4.875094   -4.134202    3.813536
    H          4.265925   -2.464220    5.113200
    H          1.223427    2.708339    6.789740
    H         -0.050932    0.928868    7.028502
    H         -1.197756   -4.480219    5.237328
    H         -3.353992   -4.044091    5.145068
    H         -6.577807    1.691221    2.516619
    H         -7.075074   -0.246572    1.602190
    H         -4.244009    1.154489   -5.888623
    H         -5.623861    1.483851   -4.209391
    H         -5.187228   -4.497943   -2.722356
    H         -4.884901   -5.707635   -0.917150
    H          1.661231   -2.149036   -6.670007
    H          1.490043   -0.024949   -7.209890
    H         -0.068713    5.348159   -5.098154
    H          3.386609   -6.086618   -2.021497
    H          1.389902   -6.910302   -1.625321
    H          1.669775    5.889616   -3.867302
    H          4.016221    5.697345    1.952268
    H         -2.245136    7.081615    1.104024
    H         -2.298168    6.302152    3.152293
81
HgAg20_C3_IIIa_Se
  Ag         0.106289    0.000087    0.000141
  Ag         2.366978   -0.572068   -1.602763
  Ag        -0.387174   -0.912365   -2.636350
  Ag         0.622474    1.807217   -2.093999
  Ag         2.364138    1.678006    0.307248
  Ag         2.365370   -1.101114    1.301054
  Ag         0.624565   -2.716752   -0.516771
  Ag        -2.070387    1.161872   -1.341762
  Ag        -0.391900    2.738649    0.527989
  Ag         0.619591    0.910843    2.612613
  Ag        -0.389976   -1.827251    2.107564
  Ag        -2.069293   -1.743342   -0.338843
  Ag        -2.072201    0.577248    1.676023
  Ag         1.813585   -3.304228   -3.152810
  Ag        -1.604052    4.070479   -1.864788
  Ag         4.822160    0.002976    0.002782
  Ag         1.806915   -1.078932    4.440153
  Hg        -4.617532   -0.002150   -0.003355
  Ag        -1.599227   -3.650375   -2.595086
  Ag        -1.605950   -0.423626    4.456068
  Ag         1.807041    4.385442   -1.282769
  P        -5.089990   -3.160965   -1.824567
  P        -5.096185   -0.000857    3.641859
  P        -5.093651    3.154276   -1.826778
  P        -0.375885    6.422369    0.872682
  P        -0.372902   -3.968340    5.124819
  P        -0.364007   -2.456270   -5.998489
  P         0.517285    3.922466   -4.816550
  P         0.511084    2.210375    5.805771
  P         0.519461   -6.132577   -0.988486
  P         5.302796   -2.278194   -2.709628
  P         5.299022   -1.204532    3.335343
  P         5.298083    3.493409   -0.615589
  Se        -4.655314   -2.631442    0.335793
  Se        -3.792777   -2.348452   -3.358567
  Se        -4.658599    1.605799    2.104499
  Se        -3.798923   -1.735433    3.707297
  Se        -4.655995    1.019731   -2.449711
  Se        -3.797553    4.077523   -0.355664
  Se        -0.833048    4.726072    2.165161
  Se        -0.079651    6.195273   -1.321413
  Se        -0.825406   -4.240543    3.008668
  Se        -0.079850   -1.953863    6.024688
  Se        -0.071132   -4.242593   -4.703653
  Se        -0.822313   -0.488460   -5.177159
  Se        -1.463044    3.129806   -4.306636
  Se         2.287913    3.223233   -3.660377
  Se        -1.468846    2.161765    4.863738
  Se         2.283275    1.561886    4.622649
  Se        -1.461532   -5.295212   -0.559433
  Se         2.290138   -4.781912   -0.956707
  Se         5.119149   -2.562972   -0.558450
  Se         3.567578   -1.467463   -3.841874
  Se         5.114922    0.800659    2.506030
  Se         3.565202   -2.591894    3.197041
  Se         5.117127    1.772971   -1.938370
  Se         3.561799    4.066136    0.652239
   H         0.772367   -4.720700    5.494900
   H        -1.375634   -4.597258    5.909064
   H         0.760513   -7.156438   -0.036259
   H         5.680613   -1.107334    4.698684
   H         6.398325   -1.907394    2.776510
   H         5.686234   -3.506885   -3.307161
   H         6.400817   -1.441157   -3.038958
   H         6.395900    3.361145    0.274387
   H         5.680462    4.625940   -1.380395
   H         0.759965    3.608645   -6.178809
   H         0.497117    5.342036   -4.855880
   H        -6.451322    3.209020   -1.415379
   H        -5.137547    3.842631   -3.067063
   H        -1.377384    7.417353    1.024480
   H         0.769780    7.116957    1.341347
   H        -5.141431    0.729401    4.857896
   H        -6.453444   -0.385633    3.482823
   H        -6.447671   -2.833568   -2.079566
   H         0.491801    1.534558    7.054779
   H         0.751228    3.547442    6.215293
   H        -5.132465   -4.579286   -1.799595
   H         0.501502   -6.875087   -2.199055
   H        -1.363726   -2.822241   -6.937987
   H         0.783431   -2.398463   -6.831975
81
HgAg20_C3_IIIc_Se
 Ag         0.109964    0.026634   -0.043591
 Ag         0.209869   -1.951474    2.003743
 Ag        -1.670519   -2.119779   -0.366265
 Ag         1.222436   -2.499822   -0.758895
 Ag         2.579140   -0.602243    1.127665
 Ag         0.591454    0.927489    2.615279
 Ag        -2.053248   -0.043493    1.720340
 Ag        -0.265086   -0.941450   -2.691911
 Ag         2.277506    0.046094   -1.846363
 Ag         1.838195    2.235936    0.199970
 Ag        -0.992724    2.554830    0.675921
 Ag        -2.393625    0.687378   -1.108107
 Ag         0.100347    2.044839   -2.060600
 Ag        -2.903330   -2.677030    2.837068
 Ag         2.211477   -2.352897   -3.688690
 Ag         2.190835   -1.105595    4.080291
 Ag         1.208299    4.016226    2.512843
 Ag        -2.043945    1.093573   -4.065751
 Hg        -4.360772   -1.077696    0.090039
 Ag         0.338747    4.796843   -0.843492
 Ag         4.203986   -2.525108   -0.768519
 P        -5.572979    0.513567   -3.026553
 P        -1.050823    4.609888   -4.198655
 P        -0.345777   -1.403566   -6.124629
 P         5.488223   -0.460746   -3.559249
 P        -1.973132    5.805651    2.036694
 P        -4.008319   -4.998466    0.191609
 P         2.269653   -5.545271   -1.826418
 P         3.907272    4.917488    0.043433
 P        -5.266788    0.171672    3.504719
 P        -0.267085   -3.444250    5.214250
 P         2.170737    2.198330    5.526007
 P         5.286564   -2.254273    2.716312
 Se        -4.049252    2.114737   -2.684943
 Se        -5.178605   -1.567126   -2.482833
 Se        -0.041895    2.678466   -4.688893
 Se        -1.904379    4.862345   -2.204872
 Se        -2.044543   -1.458984   -4.681191
 Se         1.550928   -0.542515   -5.473008
 Se         4.459692    1.209774   -2.594573
 Se         4.844745   -2.572481   -3.302935
 Se        -2.991892    3.919558    1.653181
 Se         0.145901    6.155361    1.454172
 Se        -5.013406   -3.458706    1.459168
 Se        -2.109486   -4.650950   -0.819506
 Se         0.800136   -4.499376   -3.080368
 Se         2.802795   -4.600352    0.115072
 Se         2.773313    4.507484   -1.789442
 Se         3.705343    3.469229    1.729481
 Se        -5.752576    0.821577    1.470396
 Se        -3.191518   -0.369993    4.126013
 Se         0.010792   -1.320170    5.569265
 Se        -0.773654   -4.153722    3.157551
 Se         3.625442    1.107387    4.330069
 Se         0.226333    2.739752    4.594807
 Se         3.475477   -3.289014    3.329962
 Se         5.217853   -0.846950    0.982304
  H        -2.048347    6.138314    3.414454
  H        -2.710467    6.871349    1.456838
  H        -5.692068    1.227516    4.350607
  H         2.775035    3.381751    6.024272
  H         1.854595    1.509056    6.726065
  H        -1.260299   -3.943420    6.096302
  H         0.870647   -4.197175    5.605997
  H         5.857560   -1.519543    3.788428
  H         6.299456   -3.212097    2.451644
  H         1.757405   -6.839610   -1.550380
  H         3.437468   -5.860963   -2.570826
  H        -0.765748   -0.733442   -7.303339
  H        -0.181315   -2.731948   -6.596266
  H         5.548406   -0.254195   -4.962535
  H         6.865237   -0.421679   -3.217245
  H        -0.118308    5.635615   -4.503163
  H        -2.063037    4.852325   -5.163648
  H        -5.946374    0.503499   -4.394805
  H         3.679656    6.240884    0.506436
  H         5.282525    4.976699   -0.302037
  H        -6.768012    0.974197   -2.413275
  H        -6.130431   -0.878876    3.912240
  H        -5.001995   -5.401522   -0.738977
  H        -3.929150   -6.147285    1.021445
81
CuAg20_T_I_Se
 Cu        0.000000    0.000000    0.000000
 Ag        1.431408    2.362974   -0.031038
 Ag        0.031038   -1.431408    2.362974
 Ag       -0.031038    1.431408    2.362974
 Ag        2.362974    0.031038   -1.431408
 Ag        2.362974   -0.031038    1.431408
 Ag       -1.431408    2.362974    0.031038
 Ag       -1.431408   -2.362974   -0.031038
 Ag        0.031038    1.431408   -2.362974
 Ag       -0.031038   -1.431408   -2.362974
 Ag       -2.362974    0.031038    1.431408
 Ag       -2.362974   -0.031038   -1.431408
 Ag        1.431408   -2.362974    0.031038
 Ag        2.705593    2.705593    2.705593
 Se       2.278176    4.715861    1.062551
 Se       1.062551    2.278176    4.715861
 Se       4.715861    1.062551    2.278176
 Ag        2.712308    2.712308   -2.712308
 Se       4.786648    2.797096   -1.063942
 Se       1.063942    4.786648   -2.797096
 Se       2.797096    1.063942   -4.786648
 Se       2.797096   -1.063942    4.786648
 Ag        2.712308   -2.712308    2.712308
 Se      -2.797096    1.063942    4.786648
 Ag       -2.712308    2.712308    2.712308
 Ag       -2.705593   -2.705593    2.705593
 Se      -1.062551   -2.278176    4.715861
 P       4.206069    4.636634   -0.055245
 P       0.055245    4.206069   -4.636634
 Se      -1.062551    2.278176   -4.715861
 Se       4.715861   -1.062551   -2.278176
 P       4.636634    0.055245   -4.206069
 P       4.206069   -4.636634    0.055245
 Se       4.786648   -2.797096    1.063942
 Ag        2.705593   -2.705593   -2.705593
 P      -0.055245    4.206069    4.636634
 Se      -1.063942    4.786648    2.797096
 Se      -2.278176    4.715861   -1.062551
 P      -4.206069    4.636634    0.055245
 Ag       -2.705593    2.705593   -2.705593
 P      -4.636634    0.055245    4.206069
 Se      -4.715861   -1.062551    2.278176
 P       4.636634   -0.055245    4.206069
 P       0.055245   -4.206069    4.636634
 Se       2.278176   -4.715861   -1.062551
 P      -4.206069   -4.636634   -0.055245
 Se      -2.278176   -4.715861    1.062551
 Se      -4.786648   -2.797096   -1.063942
 Ag       -2.712308   -2.712308   -2.712308
 Se      -4.786648    2.797096    1.063942
 Se       1.063942   -4.786648    2.797096
 Se      -1.063942   -4.786648   -2.797096
 P      -0.055245   -4.206069   -4.636634
 Se       1.062551   -2.278176   -4.715861
 Se      -2.797096   -1.063942   -4.786648
 P      -4.636634   -0.055245   -4.206069
 Se      -4.715861    1.062551   -2.278176
  H       0.951979    4.176880   -5.737730
  H      -0.820984    5.254110   -5.023881
  H       4.176880    5.737730   -0.951979
  H       5.254110    5.023881    0.820984
  H       5.737730    0.951979   -4.176880
  H       5.023881   -0.820984   -5.254110
  H      -0.951979   -4.176880   -5.737730
  H       0.820984   -5.254110   -5.023881
  H      -5.023881    0.820984   -5.254110
  H       4.176880   -5.737730    0.951979
  H       5.254110   -5.023881   -0.820984
  H       0.951979   -4.176880    5.737730
  H      -0.820984   -5.254110    5.023881
  H       5.737730   -0.951979    4.176880
  H       5.023881    0.820984    5.254110
  H      -4.176880   -5.737730   -0.951979
  H      -5.254110   -5.023881    0.820984
  H      -5.023881   -0.820984    5.254110
  H      -5.737730    0.951979    4.176880
  H      -0.951979    4.176880    5.737730
  H       0.820984    5.254110    5.023881
  H      -4.176880    5.737730    0.951979
  H      -5.254110    5.023881   -0.820984
  H      -5.737730   -0.951979   -4.176880
81
CuAg20_T_II_Se
 Ag            0.004703    0.005969    0.048422
 Cu           -0.442890    0.091060    2.655885
 Ag            2.667802   -0.476659   -0.744969
 Ag            1.521742   -1.799155    1.579498
 Ag           -0.492012    2.504308    1.247298
 Ag            2.044823    1.200603    1.571423
 Ag           -1.336892   -2.150003    1.266928
 Ag            0.423608   -0.045716   -2.752687
 Ag           -2.614028    0.514450    0.929297
 Ag           -1.563199    1.726196   -1.528840
 Ag            0.466798   -2.555520   -1.030203
 Ag           -2.006959   -1.144334   -1.558808
 Ag            1.422994    2.137056   -1.124664
 Ag            2.145938   -0.343503    4.096085
 Se          -0.293356   -0.759448    4.975103
 Se           3.560492   -2.414249    3.274859
 Se           3.097983    2.098542    3.915718
 Ag           -2.551755    2.199859    3.303146
 Se          -0.525293    3.036704    4.786393
 Se          -3.977809    0.093117    4.040255
 Se          -3.696315    3.954362    1.649897
 Se           5.469968    0.364605    1.490703
 Ag            4.282442    1.982514   -0.244050
 Se           2.850243   -4.900451    0.109712
 Ag            0.446208   -4.553440    1.174210
 Ag            2.527555   -2.188691   -3.245713
 Se           4.647490   -2.076965   -1.683225
 P          -0.601351    1.222576    5.976047
 P          -5.667607    0.447428    2.712609
 Se          -5.324549    0.424917    0.511927
 Se          -0.102326    5.192713    1.418126
 P          -2.237423    5.538800    1.962005
 P           3.163273    5.225280   -1.401425
 Se           3.526326    4.387235    0.574876
 Ag           -0.451661    4.518277   -1.097351
 P           2.364681   -4.040931    4.218526
 Se           0.233643   -4.204542    3.797701
 Se          -3.489721   -3.291705    2.458324
 P          -3.086655   -5.270315    1.507158
 Ag           -4.238053   -1.967633    0.311929
 P           2.153284   -5.590310   -1.832529
 Se           0.896316   -4.249628   -3.098195
 P           5.169012    1.600929    3.255333
 P           5.678489   -0.346830   -2.640223
 Se           1.611553    4.315150   -2.719370
 P           0.416720   -1.214986   -6.114269
 Se           2.037012   -0.233467   -4.938093
 Se          -1.348044   -1.971401   -5.089342
 Ag           -2.171736    0.368253   -4.130377
 Se          -1.687869   -5.408000   -0.153884
 Se           4.632369    1.551518   -2.836771
 Se          -0.965287    2.588628   -4.948120
 P          -2.450456    3.975119   -4.173438
 Se          -2.885845    4.040193   -1.982914
 Se          -4.644901    0.534436   -3.176490
 P          -5.093032   -1.593423   -3.273496
 Se          -3.876479   -3.029154   -2.075552
  H          -6.310690    1.681526    2.996758
  H          -6.696123   -0.477877    3.032109
  H          -1.826681    1.108340    6.685795
  H           0.327899    1.310582    7.047085
  H          -2.222002    5.978601    3.312498
  H          -2.686085    6.710233    1.297027
  H          -3.710627    3.796475   -4.804239
  H          -2.113842    5.286292   -4.601619
  H          -6.463072   -1.785389   -2.953627
  H           4.351131    5.265143   -2.178991
  H           2.881205    6.609713   -1.261040
  H           6.906241   -0.196745   -1.942187
  H           6.139043   -0.744986   -3.923101
  H           5.842810    2.846088    3.142698
  H           5.863024    1.009546    4.343521
  H           0.071109   -0.292263   -7.137296
  H           0.984300   -2.269467   -6.877443
  H           3.274631   -6.009111   -2.596514
  H           1.426231   -6.805736   -1.724265
  H           3.050762   -5.246900    3.914523
  H           2.539696   -3.974168    5.625933
  H          -2.721774   -6.139244    2.569767
  H          -4.325613   -5.834479    1.103875
  H          -5.053111   -2.075770   -4.608897
81
CuAg20_T_IIIa_Se
 Ag        0.000044    0.000037   -0.006335
 Ag        1.222283   -1.218698   -2.237869
 Ag       -1.958283    1.949881   -0.596601
 Ag       -1.676038   -0.442605   -2.232075
 Ag        2.665199    0.722811   -0.605920
 Ag        0.445321    1.679368   -2.229068
 Ag       -0.709258   -2.667707   -0.610421
 Ag       -1.168143    1.210524    2.248993
 Ag        2.020123   -1.899876    0.488537
 Ag        1.641952    0.399818    2.243221
 Ag       -2.653245   -0.800713    0.497565
 Ag       -0.465051   -1.628205    2.240629
 Ag        0.635189    2.696733    0.502668
 Cu       -0.005851    0.012242   -4.598042
 Se        1.057940   -2.157223   -4.755746
 Se       -2.417201    0.176504   -4.744961
 Se        1.341294    2.018923   -4.744716
 Ag        4.097383   -1.681257   -1.658378
 Se        4.190706   -0.175567   -3.842298
 Se        3.332236   -4.213855   -1.858602
 Se        5.565060   -0.965352    0.438145
 Se       -1.941404    3.737210   -3.824431
 Ag       -0.592053    4.397332   -1.636263
 Se       -5.324128   -0.774248   -1.837905
 Ag       -3.511593   -2.702849   -1.651116
 Ag       -4.093846    1.673464    1.535851
 Se       -4.526363    2.800980   -0.807334
 P        3.162130   -1.529873   -5.198682
 P        4.002493   -4.840939    0.113811
 Se        3.147531   -3.889174    1.939925
 Se        4.686272    2.521088   -0.819318
 P        6.207910    0.967243   -0.328199
 P        2.191361    5.885833    0.145141
 Se        1.983704    5.002560   -1.832110
 Ag        3.502553    2.704081    1.528862
 P       -2.928603   -1.958056   -5.191794
 Se       -2.264184   -3.530004   -3.842998
 Se       -0.162999   -5.316439   -0.834025
 P       -2.267548   -5.858650   -0.336166
 Ag        0.597011   -4.389675    1.513684
 P       -6.193040   -1.046892    0.137782
 Se       -4.933044   -0.787097    1.958963
 P       -0.253594    3.530044   -5.181036
 P       -3.942013    4.893485   -0.306244
 Se        1.793449    4.660043    1.964723
 P       -3.204770    1.621287    5.140197
 Se       -2.830098    2.998567    3.427146
 Se       -2.594486   -0.462216    5.005622
 Ag        0.006051   -0.012350    4.702085
 Se       -3.616516   -4.338183    0.440866
 Se       -1.947616    5.299673    0.463659
 Se        0.918407    2.463694    5.009062
 P        3.028346    1.949594    5.133237
 Se        4.026381    0.941527    3.412929
 Se        1.695672   -2.041227    4.996589
 P        0.196325   -3.612065    5.122350
 Se       -1.182856   -3.967442    3.406738
  H        5.411114   -4.718817    0.247759
  H        3.837127   -6.247098    0.220206
  H        3.882583   -2.739206   -5.390909
  H        3.202389   -0.974778   -6.505014
  H        7.002660    0.830191   -1.497443
  H        7.149276    1.522302    0.578334
  H        3.303424    1.132456    6.261899
  H        3.762295    3.121084    5.457157
  H        0.845463   -4.834288    5.439809
  H        1.381896    7.044393    0.285039
  H        3.492082    6.444424    0.254912
  H       -4.219633    5.655564   -1.472324
  H       -4.894241    5.427107    0.601831
  H        0.433774    4.759465   -5.366900
  H       -0.753910    3.293902   -6.488779
  H       -2.635601    2.262437    6.272543
  H       -4.586509    1.669138    5.463464
  H       -7.327834   -0.201210    0.251816
  H       -6.790646   -2.328378    0.270944
  H       -4.337043   -1.976438   -5.377515
  H       -2.474201   -2.266853   -6.501158
  H       -2.788416   -6.474209   -1.505528
  H       -2.254039   -6.954637    0.566463
  H       -0.644193   -3.445396    6.255032
81
CuAg20_T_IIIb_Se
  Ag        -0.000169    0.000076   -0.008305
  Ag         1.677891   -0.207404    2.240875
  Ag         1.013974    1.405545   -2.233442
  Ag         2.747207   -0.275087   -0.609429
  Ag        -0.657667    1.553778    2.243541
  Ag         1.554059    2.294012    0.496544
  Ag         1.210261   -2.492819    0.494751
  Ag        -1.726176    0.178376   -2.231728
  Ag        -1.015256   -1.349183    2.242632
  Ag        -2.763447    0.198162    0.499052
  Ag         0.706626   -1.581293   -2.234403
  Ag        -1.612880   -2.241698   -0.606682
  Ag        -1.136048    2.517698   -0.605000
  Ag         4.236619    1.280443    1.523346
  Se         4.100358   -0.551705    3.408402
  Se         5.275123    0.687141   -0.825722
  Se         3.335123    3.716764    1.958088
  Ag         0.003902   -0.002123    4.698880
  Se         1.743280    1.982040    5.005135
  Se         0.853152   -2.500938    5.002883
  Se        -2.584148    0.511456    5.007711
  Se         3.636434    3.968007   -1.838484
  Ag         1.013397    4.317667   -1.645150
  Se         3.848929   -1.672779   -3.841352
  Ag         3.230009   -3.036868   -1.649911
  Cu        -0.003652    0.002513   -4.598660
  Se         1.972400    1.394238   -4.748892
  P         3.529604    0.747156    5.128676
  P        -1.109283   -3.430154    5.130368
  Se        -2.522570   -3.274720    3.412559
  Se        -1.569510    3.821851    3.414911
  P        -2.406973    2.675584    5.134532
  P        -1.942402    5.975797   -0.323394
  Se         0.065650    5.649769    0.448969
  Ag        -3.226308    3.026244    1.530379
  P         6.146133   -1.305272   -0.333036
  Se         4.860938   -2.881348    0.441099
  Se         1.554321   -4.746827    1.955169
  P         2.017420   -5.948751    0.135023
  Ag        -1.007260   -4.309088    1.525198
  P         2.402732   -2.575066   -5.192628
  Se         0.213425   -2.404423   -4.749549
  P         4.142850    4.721111    0.138534
  P         1.024346    3.375563   -5.189034
  Se        -3.233249    4.226092   -0.816848
  P        -3.438393   -0.793268   -5.188014
  Se        -2.197020    1.018201   -4.745714
  Se        -3.378414   -2.496744   -3.836600
  Ag        -4.247087   -1.278974   -1.644042
  Se         1.615599   -5.133743   -1.841515
  Se        -0.478901    4.175249   -3.835416
  Se        -5.256074    1.167637   -1.833181
  P        -6.160120    1.226939    0.144599
  Se        -4.885453    1.026855    1.963100
  Se        -4.925393   -2.768559    0.448335
  P        -4.204174   -4.669982   -0.325911
  Se        -2.044095   -4.911940   -0.822378
   H        -1.835332   -2.968993    6.260588
   H        -0.941190   -4.802527    5.453342
   H         3.494522   -0.114050    6.257527
   H         4.634105    1.578728    5.452019
   H        -1.641890    3.073606    6.263013
   H        -3.678723    3.216343    5.460454
   H        -7.173915    0.241973    0.282938
   H        -6.919819    2.421126    0.257366
   H        -4.581345   -5.697874    0.578097
   H        -1.929777    6.781160   -1.493330
   H        -2.642881    6.817666    0.580307
   H         2.106517    4.277095   -5.374986
   H         0.473959    3.332108   -6.497234
   H         3.796604    6.091466    0.277542
   H         5.557051    4.782223    0.249117
   H        -4.760429   -0.307033   -5.373002
   H        -3.125685   -1.246277   -6.496905
   H         2.638676   -2.077641   -6.501491
   H         2.641509   -3.963273   -5.377904
   H         6.836126   -1.718847   -1.503692
   H         7.226346   -1.119269    0.569510
   H         3.377466   -6.334167    0.272097
   H         1.363339   -7.203998    0.246698
   H        -4.909558   -5.061733   -1.494878
81
CuAg20_C3_I_Se
  Cu         0.000000    0.000000    0.025369
  Ag        -0.397258    1.614464   -2.179138
  Ag        -0.653038    2.645253    0.548267
  Ag         1.952118    1.866426   -0.471983
  Ag         1.596795   -0.463196   -2.179138
  Ag        -1.199537   -1.151267   -2.179138
  Ag        -2.592432    0.757371   -0.471983
  Ag         1.248055    1.178284    2.187161
  Ag         2.617375   -0.757078    0.548267
  Ag         0.640313   -2.623797   -0.471983
  Ag        -1.964337   -1.888174    0.548267
  Ag        -1.644451    0.491705    2.187161
  Ag         0.396396   -1.669989    2.187161
  Ag        -2.974223    3.397104   -1.735373
  Ag         4.207341    1.523361    1.668659
  Ag         0.000000    0.000000   -4.658483
  Ag        -1.454867   -4.274304   -1.735373
  Ag         0.000000    0.000000    4.682515
  Ag        -3.422940    2.881984    1.668659
  Ag        -0.784401   -4.405345    1.668659
  Ag         4.429090    0.877200   -1.735373
  P       -2.982112    2.031514    5.133833
  P       -0.268287   -3.598342    5.133833
  P        3.250399    1.566827    5.133833
  P        6.294391   -1.417621    0.411605
  P       -4.374891   -4.742292    0.411605
  P       -1.919500    6.159913    0.411605
  P        4.277146    4.431798   -0.534013
  P        1.699477   -5.920016   -0.534013
  P       -5.976623    1.488218   -0.534013
  P       -1.862234    2.979710   -5.193325
  P       -1.649388   -3.102597   -5.193325
  P        3.511621    0.122887   -5.193325
  Se       -2.626428   -0.120334    4.655448
  Se       -2.108243    3.561967    3.852608
  Se        1.417426   -2.214386    4.655448
  Se       -2.030633   -3.606776    3.852608
  Se        1.209001    2.334720    4.655448
  Se        4.138876    0.044808    3.852608
  Se        4.485320   -2.589601    0.730220
  Se        6.276154    0.785412    0.112774
  Se       -4.485320   -2.589601    0.730220
  Se       -2.457890   -5.828015    0.112774
  Se       -3.818264    5.042603    0.112774
  Se       -0.000000    5.179202    0.730220
  Se        3.492943    4.046385    1.470673
  Se        3.441636    3.301520   -2.260628
  Se        1.757800   -5.048170    1.470673
  Se        1.138382   -4.631304   -2.260628
  Se       -5.250744    1.001785    1.470673
  Se       -4.580018    1.329784   -2.260628
  Se       -2.463150    0.896374   -5.113995
  Se       -1.002660    3.953657   -3.388397
  Se        0.455292   -2.581337   -5.113995
  Se       -2.922638   -2.845157   -3.388397
  Se        2.007858    1.684963   -5.113995
  Se        3.925298   -1.108500   -3.388397
   H       -5.199326   -5.122261   -0.680627
   H       -5.026268   -5.418871    1.477575
   H       -7.076805    0.636399   -0.815799
   H       -1.777848   -4.448832   -5.625628
   H       -2.319699   -2.409692   -6.236295
   H       -2.963877    3.764078   -5.625628
   H       -0.927005    3.213765   -6.236295
   H        3.246705   -0.804072   -6.236295
   H        4.741725    0.684754   -5.625628
   H        4.089540    5.810494   -0.815799
   H        5.695276    4.343710   -0.553750
   H        3.254935    1.097903    6.474345
   H        4.086787    2.709516    5.244161
   H        7.206014   -1.643440    1.477575
   H        7.035671   -1.941618   -0.680627
   H        0.303117   -4.894020    5.244161
   H       -0.676655   -3.367808    6.474345
   H       -2.578280    2.269904    6.474345
   H        0.914125   -7.104108   -0.553750
   H        2.987265   -6.446893   -0.815799
   H       -4.389904    2.184503    5.244161
   H       -6.609401    2.760399   -0.553750
   H       -2.179746    7.062311    1.477575
   H       -1.836345    7.063879   -0.680627
81
CuAg20_C3_IIb_Se
   Ag          0.002005   -0.033588    0.010106
   Cu          0.704782   -0.604102    2.482109
   Ag          0.834066   -2.681527    0.480384
   Ag          2.746927   -0.452835    0.447321
   Ag          1.360643    1.924898    1.487956
   Ag         -1.404882    1.198589    2.114257
   Ag         -1.746408   -1.652428    1.475539
   Ag          1.495192   -1.228285   -2.041696
   Ag          1.764354    1.618631   -1.465381
   Ag         -0.838320    2.608316   -0.466290
   Ag         -2.761028    0.388434   -0.429978
   Ag         -1.380668   -2.069027   -1.352625
   Ag         -0.814021    0.696214   -2.604707
   Ag         -0.424877   -3.425617    3.356121
   Ag          4.188769    0.071335   -2.299327
   Ag          0.508645    1.751542    4.262006
   Ag         -3.356039    3.405361    0.864174
   Ag         -0.503725   -1.843256   -4.245202
   Ag         -1.500513   -4.556096    0.334489
   Ag         -3.196500    2.504119   -2.510737
   Ag          4.334907    2.048739    0.547738
   P         -2.009942   -5.010345   -3.219585
   P         -2.683817    0.747430   -5.627069
   P          3.029735   -1.803938   -5.174881
   P          4.473168    3.870517   -2.633123
   P         -6.274464    1.586189   -0.470535
   P          1.689552   -6.018952    1.876176
   P          6.086231   -1.271430    0.523121
   P         -1.758900    5.736049   -1.625137
   P         -4.103546   -3.791732    2.800629
   P          0.804404   -1.185600    5.957063
   P         -2.508383    3.678580    4.423302
   P          3.519189    3.638373    3.748681
   Se         -2.782150   -2.934472   -3.500659
   Se         -0.318051   -5.345542   -1.887934
   Se         -0.484216    0.571212   -5.294276
   Se         -4.042946    0.455284   -3.951921
   Se          1.757678   -3.152001   -3.931833
   Se          3.113640    0.320071   -4.693733
   Se          2.295897    3.867317   -2.688398
   Se          5.663320    2.241479   -1.699357
   Se         -5.246257   -0.262636    0.047976
   Se         -5.204309    3.463014   -0.989117
   Se         -0.454178   -5.872826    2.450910
   Se          2.747488   -4.438669    0.814203
   Se          5.003481   -2.155142   -1.161002
   Se          4.951456   -0.088277    2.027660
   Se         -1.446741    4.324956   -3.262565
   Se         -1.332123    5.099537    0.469042
   Se         -4.014077   -3.823162    0.614724
   Se         -2.811274   -2.358392    3.905355
   Se         -0.931639    0.090213    5.754132
   Se          1.710405   -2.112176    4.134804
   Se         -0.484570    4.212812    3.856043
   Se         -3.649780    2.221450    3.188888
   Se          3.159140    1.661145    4.563676
   Se          3.014960    4.057124    1.624203
    H         -7.189077    1.932695    0.559283
    H         -7.170002    1.363130   -1.550564
    H         -5.445615   -3.514535    3.171306
    H         -3.288914    4.859234    4.536927
    H         -2.564001    3.180360    5.752412
    H          0.531151   -2.240558    6.868688
    H          1.870275   -0.516970    6.616937
    H          2.861213    4.645291    4.504075
    H          4.881605    3.980166    3.954235
    H          6.732971   -2.324770    1.221656
    H          7.206229   -0.522269    0.071729
    H          2.651241   -1.947588   -6.536121
    H          4.325015   -2.386296   -5.190655
    H          4.991045    4.004205   -3.949326
    H          4.946147    5.073147   -2.043859
    H         -2.885697    2.009069   -6.247072
    H         -3.053825   -0.133352   -6.678088
    H         -1.702732   -5.557490   -4.493711
    H         -3.058730    6.307768   -1.679670
    H         -0.953665    6.878085   -1.876032
    H         -3.129752   -5.801317   -2.848679
    H         -3.940511   -5.097041    3.338589
    H          1.803714   -7.241636    1.161800
    H          2.378842   -6.351745    3.072498
81
CuAg20_C3_IIIb_Se
  Ag          0.000576   -0.001721   -0.009358
  Ag          0.427923   -1.625695   -2.283192
  Ag          0.608189   -2.712083    0.507669
  Ag         -2.015308   -1.870792   -0.569981
  Ag         -1.549233    0.506395   -2.318206
  Ag          1.285005    1.151860   -2.247641
  Ag          2.646491   -0.819329   -0.455097
  Ag         -1.354574   -1.199567    2.150208
  Ag         -2.665280    0.814889    0.446773
  Ag         -0.592457    2.695891   -0.514972
  Ag          2.020657    1.883553    0.568832
  Ag          1.628626   -0.548525    2.224595
  Ag         -0.429077    1.708697    2.186757
  Ag          2.921500   -3.449532   -1.759576
  Ag         -4.284609   -1.461032    1.528280
  Cu          0.109940    0.023815   -4.608549
  Ag          1.593064    4.242903   -1.753642
  Ag         -0.104968   -0.026470    4.653065
  Ag          3.349923   -2.945882    1.696252
  Ag          0.822555    4.390735    1.677457
  Ag         -4.397325   -0.759124   -1.912499
  P         2.860101   -2.092031    5.173933
  P         0.179269    3.581956    5.145244
  P        -3.396666   -1.560832    5.030785
  P        -6.298978    1.528953    0.286723
  P         4.452575    4.671674    0.565843
  P         1.814186   -6.209464    0.448297
  P        -4.439725   -4.332102   -0.731160
  P        -1.519476    6.019960   -0.613588
  P         5.991450   -1.677697   -0.486246
  P         1.959704   -2.852954   -5.233089
  P         1.703630    3.048497   -5.206337
  P        -3.285042   -0.122511   -5.336705
  Se         2.525957    0.065783    4.712323
  Se         2.004258   -3.609989    3.864024
  Se        -1.500983    2.207820    4.627886
  Se         1.974637    3.587762    3.910615
  Se        -1.351486   -2.347926    4.612205
  Se        -4.231832   -0.019658    3.736166
  Se        -4.486225    2.694590    0.587318
  Se        -6.276901   -0.661182   -0.097236
  Se         4.555826    2.506347    0.757072
  Se         2.560253    5.760527    0.142763
  Se         3.709518   -5.095210    0.111527
  Se        -0.113876   -5.224669    0.668549
  Se        -3.694255   -4.015319    1.299172
  Se        -3.486667   -3.233796   -2.413668
  Se        -1.685844    5.151756    1.385565
  Se        -0.986445    4.697411   -2.321458
  Se         5.266815   -1.145199    1.506071
  Se         4.628443   -1.433238   -2.225860
  Se         2.399625   -0.728775   -4.986242
  Se         1.052413   -3.958702   -3.537446
  Se        -0.366632    2.377666   -5.033446
  Se         3.041778    2.846060   -3.447938
  Se        -1.674166   -1.573990   -5.078978
  Se        -3.846999    1.164294   -3.619038
   H         5.380647    5.120427   -0.411308
   H         4.978119    5.295240    1.729204
   H         7.145239   -0.894679   -0.753473
   H         1.709792    4.401665   -5.637341
   H         2.369266    2.406475   -6.284612
   H         3.146102   -3.520847   -5.636903
   H         1.112794   -3.082229   -6.350272
   H        -3.021847    0.758759   -6.419439
   H        -4.441615   -0.802433   -5.802119
   H        -4.325321   -5.716261   -1.025602
   H        -5.849116   -4.160567   -0.792970
   H        -3.442771   -1.099120    6.373004
   H        -4.247709   -2.695551    5.104990
   H        -7.181005    1.698561    1.387439
   H        -7.077723    2.092628   -0.759136
   H        -0.389662    4.879760    5.243032
   H         0.558534    3.350394    6.494111
   H         2.430135   -2.345614    6.503573
   H        -0.664725    7.155208   -0.610629
   H        -2.764716    6.622927   -0.932502
   H         4.264824   -2.252554    5.308586
   H         6.546716   -2.985820   -0.497337
   H         2.072121   -7.041014    1.570975
   H         1.754085   -7.181103   -0.586093
81
CuAg20_C3_IIId_Se
  Ag         -0.006240    0.032523    0.024656
  Ag         -0.158039   -2.287195    1.617397
  Ag         -1.062598    0.379287    2.630478
  Ag         -2.596478   -0.969255    0.482320
  Ag         -0.643057   -2.391657   -1.261785
  Ag          2.052366   -1.878978   -0.242962
  Ag          1.788995   -0.155425    2.192916
  Ag         -2.131745    1.859445    0.317954
  Ag         -1.847434    0.221728   -2.110465
  Ag          1.048491   -0.280514   -2.557774
  Ag          2.588708    1.054208   -0.424201
  Ag          0.690375    2.384321    1.401403
  Ag          0.206380    2.305266   -1.623303
  Cu          0.967795   -1.664268    4.452399
  Ag         -4.590096    0.848718   -1.060174
  Ag          0.862473   -4.596642    0.057713
  Ag          3.902607   -1.040144   -2.679189
  Ag         -0.867169    4.603169    0.069935
  Ag          0.907591    1.842022    4.338629
  Ag          2.760179    2.235880   -3.174650
  Ag         -3.764177   -2.488912   -1.759096
  P         0.434978    5.298027    3.431284
  P         1.217002    5.489218   -2.805565
  P        -4.480025    4.411323   -0.403373
  P        -4.454685   -0.347671   -4.685448
  P         6.110106    1.631301   -1.442357
  P        -1.824631   -0.145411    6.167194
  P        -5.879158   -1.691030    1.245847
  P         2.069075   -0.172441   -5.843352
  P         4.077181    0.097475    4.743574
  P         0.863154   -5.092868    3.610763
  P         4.033885   -4.541598   -1.597542
  P        -1.975595   -5.687576   -1.814652
  Se         1.359265    5.003443    1.419142
  Se        -0.874698    3.766857    4.260867
  Se        -0.827590    4.626464   -2.559955
  Se         2.913655    4.513733   -1.849974
  Se        -3.125315    4.162133    1.350517
  Se        -4.158725    3.200011   -2.185249
  Se        -2.370660    0.282732   -4.672046
  Se        -5.557898   -0.922066   -2.842100
  Se         5.002906    1.590003    0.431597
  Se         5.198363    1.112361   -3.403785
  Se         0.403524   -0.056994    6.156742
  Se        -3.001894   -0.013229    4.343696
  Se        -5.409286    0.437467    1.412540
  Se        -4.236501   -3.126102    0.798406
  Se         1.131321    1.686688   -5.178668
  Se         2.113173   -1.915676   -4.460661
  Se         3.502746    2.027861    3.896233
  Se         3.294875   -1.779490    3.807104
  Se         2.459670   -4.817528    2.172159
  Se        -0.599509   -3.446385    3.984682
  Se         2.013369   -4.839492   -2.336327
  Se         4.608416   -2.595770   -0.681040
  Se        -1.615374   -5.530708    0.320507
  Se        -1.961672   -3.866090   -3.090237
   H         7.274685    0.825672   -1.335525
   H         6.695068    2.911124   -1.636552
   H         5.493276    0.005291    4.705728
   H         4.954253   -4.816043   -2.643183
   H         4.393596   -5.531505   -0.644720
   H         1.426939   -5.450460    4.863401
   H         0.079390   -6.241610    3.319385
   H        -1.065355   -6.587012   -2.430569
   H        -3.211327   -6.354097   -2.025982
   H        -6.466035   -2.100880    2.471681
   H        -6.958214   -1.909064    0.347030
   H        -4.488616    5.780878   -0.779240
   H        -5.800399    4.259170    0.096785
   H        -5.261849    0.644881   -5.303561
   H        -4.634076   -1.428152   -5.589401
   H         1.417623    5.627177   -4.204700
   H         1.187945    6.850289   -2.400865
   H        -0.263562    6.534372    3.431241
   H         3.376777    0.063998   -6.346668
   H         1.401509   -0.598074   -7.021733
   H         1.508422    5.593681    4.312856
   H         3.841196    0.061164    6.144556
   H        -2.227041    0.850372    7.097232
   H        -2.156219   -1.325061    6.885803
81
CuAg20_C3_IIa_Se
 Ag          0.021612    0.004069   -0.013033
 Ag         -2.083673    1.314848   -1.370199
 Ag          0.184184    2.816437   -0.236496
 Cu          0.539384    0.967833   -2.374712
 Ag         -1.108571   -1.305499   -2.243294
 Ag         -2.556314   -1.068283    0.286634
 Ag         -1.729056    1.486642    1.602938
 Ag          2.564302    1.145770   -0.507720
 Ag          1.804526   -1.420426   -1.676692
 Ag         -0.129655   -2.795159    0.152014
 Ag         -0.565318   -1.082434    2.534989
 Ag          1.078053    1.365343    2.196868
 Ag          2.078582   -1.375424    1.294758
 Ag         -2.909137    3.842510    0.284145
 Ag          3.718283    0.353007   -3.119288
 Ag         -4.022239   -0.729122   -2.299442
 Ag         -2.376493   -3.830326    1.769880
 Ag          4.017530    0.704716    2.233076
 Ag         -0.230248    4.053121    2.494072
 Ag          0.929952   -3.636212    2.939258
 Ag          0.838139   -0.725237   -4.575530
 P          2.969880    3.632163    4.137300
 P          4.207230   -2.527936    3.926686
 P          6.177477    1.155613   -0.633953
 P          3.573868   -3.143374   -4.465013
 P         -1.945160   -3.059627    5.362608
 P         -0.494649    6.445496   -0.512684
 P          1.874326    2.955797   -4.807230
 P          0.209346   -6.187896    0.404978
 P         -3.508054    3.257950    3.937241
 P         -5.419705    2.558147   -2.048947
 P         -5.407129   -3.231937   -0.194284
 P         -2.635850   -1.658098   -5.476530
 Se          2.685111    1.431814    4.380998
 Se          2.338536    4.581229    2.276429
 Se          4.678737   -1.819071    1.859308
 Se          2.216192   -2.209190    4.746672
 Se          4.749392    2.481725    0.455680
 Se          5.472452   -0.730487   -1.464352
 Se          2.854332   -3.689830   -2.485124
 Se          3.328943   -1.101575   -5.317328
 Se         -1.822157   -0.954484    4.831384
 Se         -1.310553   -4.694101    3.994149
 Se         -1.714593    5.946495    1.278149
 Se          0.956475    5.057366   -1.356568
 Se          3.350887    2.958706   -3.202930
 Se         -0.038292    1.812807   -4.587489
 Se          1.992207   -5.059642    0.988650
 Se         -1.525467   -5.077855   -0.436052
 Se         -1.433677    2.857602    4.508208
 Se         -4.282402    2.369310    2.050406
 Se         -5.647114    0.781390   -0.824385
 Se         -3.418122    3.496545   -2.277373
 Se         -4.247595   -3.360468   -2.025204
 Se         -4.521583   -2.315572    1.630524
 Se         -3.317182    0.241869   -4.675065
 Se         -0.917698   -2.710934   -4.538388
  H         -3.269913   -3.383907    5.758752
  H         -1.242888   -3.306008    6.572728
  H         -4.342947    2.799552    4.990164
  H         -5.863130   -4.530388    0.154512
  H         -6.636347   -2.552047   -0.404058
  H         -6.319292    3.555402   -1.588868
  H         -5.888802    2.347969   -3.372874
  H         -3.685478   -2.613630   -5.523147
  H         -2.346155   -1.497766   -6.857277
  H          1.493503    4.299052   -5.064181
  H          2.456396    2.593045   -6.052145
  H          7.284518    0.897148    0.217002
  H          6.784769    1.967894   -1.628619
  H          4.960525   -3.430760   -4.577481
  H          3.044219   -4.026669   -5.443040
  H          4.571501   -3.900408    3.961076
  H          5.161500   -1.973431    4.820430
  H          4.336015    3.943767    4.368683
  H         -0.226867   -7.034583    1.459705
  H          0.600606   -7.148208   -0.564867
  H          2.360216    4.234267    5.270165
  H         -3.786958    4.651303    3.961816
  H          0.153892    7.671993   -0.207334
  H         -1.426316    6.878660   -1.493360
81
CuAg20_C3_IIIa_Se
 Ag        -0.000055   -0.000097   -0.039843
 Ag         1.553001   -0.665548    2.207999
 Ag         2.561283   -1.085592   -0.580821
 Ag         2.202180    1.668774    0.440011
 Ag        -0.209147    1.680565    2.205046
 Ag        -1.359844   -1.018544    2.200967
 Ag         0.342732   -2.743094    0.433237
 Ag         1.384259    1.071392   -2.246904
 Ag        -0.338230    2.760285   -0.585482
 Ag        -2.548382    1.073268    0.428562
 Ag        -2.219082   -1.673890   -0.592475
 Ag         0.242621   -1.728509   -2.251058
 Ag        -1.611227    0.660381   -2.254094
 Ag         2.894996   -3.491107    1.706893
 Ag         2.184260    3.907843   -1.742736
 Ag        -0.011256   -0.002271    4.642843
 Ag        -4.476118   -0.766579    1.691172
 Cu        0.010688    0.002560   -4.600236
 Ag         2.297959   -3.840376   -1.746674
 Ag        -4.469415   -0.064684   -1.760536
 Ag         1.569243    4.254794    1.707591
 P         1.540031   -3.101515   -5.249913
 P        -3.440317    0.232737   -5.259699
 P         1.937749    2.878055   -5.245499
 P        -0.386711    6.466191   -0.467836
 P        -5.404240   -3.568889   -0.484430
 P         5.794806   -2.895814   -0.457237
 P         5.065857    3.587788    0.491824
 P        -5.643017    2.592811    0.466407
 P         0.575034   -6.182731    0.475762
 P         2.619933   -2.359359    5.190161
 P        -3.369701   -1.103976    5.176737
 P         0.713248    3.455521    5.188533
 Se        -0.516229   -2.356580   -4.754708
 Se         3.192073   -2.628321   -3.910858
 Se        -1.768065    1.639047   -4.755502
 Se        -3.861038   -1.438489   -3.926965
 Se         2.318033    0.725201   -4.746377
 Se         0.696711    4.074240   -3.913202
 Se        -1.851823    4.886428   -0.776677
 Se         1.779358    6.062423   -0.172437
 Se        -3.302508   -4.048011   -0.785427
 Se        -6.138962   -1.490864   -0.194676
 Se         4.361576   -4.571035   -0.171705
 Se         5.159722   -0.836597   -0.764007
 Se         4.586902    2.861315   -1.513768
 Se         3.831132    2.920557    2.219538
 Se        -4.765915    2.539771   -1.535409
 Se        -4.454407    1.860105    2.199877
 Se         0.190499   -5.399335   -1.528658
 Se         0.607164   -4.785163    2.207792
 Se         0.464385   -2.585259    5.097655
 Se         3.747622   -1.669045    3.399878
 Se        -2.487763    0.876136    5.092084
 Se        -3.329861   -2.420767    3.382973
 Se         1.986656    1.701384    5.102940
 Se        -0.441627    4.084424    3.393105
  H        -5.931344   -4.312578    0.604707
  H        -6.177086   -4.092501   -1.555408
  H        -0.415875   -7.160490    0.754123
  H        -4.720288   -0.992601    5.599992
  H        -2.812122   -1.881376    6.226417
  H         3.196840   -3.584222    5.617398
  H         3.010420   -1.486277    6.240098
  H        -0.241918    3.358600    6.235135
  H         1.484089    4.568078    5.617061
  H         6.406300    3.216619    0.776177
  H         5.169998    5.004865    0.509613
  H         1.396771    2.952814   -6.556525
  H         3.217758    3.461362   -5.445510
  H        -0.450445    7.399644   -1.537006
  H        -0.770386    7.292088    0.622027
  H        -4.584746    1.049265   -5.465266
  H        -3.229353   -0.274884   -6.569223
  H         1.879345   -2.666076   -6.558468
  H        -6.921742    1.973158    0.479596
  H        -5.994371    3.939246    0.747590
  H         1.406436   -4.501098   -5.454862
  H         1.751535   -6.979406    0.494897
  H         6.639669   -3.304593   -1.523820
  H         6.697244   -2.978807    0.636309
81
CuAg20_C3_IIIc_Se
  Ag          -0.006555   -0.028849    0.045130
  Ag           1.769859    1.990175    0.885422
  Ag           1.436883   -0.559539    2.432826
  Ag           2.725347   -0.593719   -0.256307
  Ag           1.329361    1.428053   -1.963174
  Ag          -0.804913    2.640205   -0.356190
  Ag          -0.753868    1.389557    2.355927
  Ag           0.869817   -2.675314    0.434288
  Ag           0.745221   -1.485728   -2.257355
  Ag          -1.479574    0.475206   -2.295526
  Ag          -2.764630    0.501384    0.366313
  Ag          -1.329657   -1.394217    2.141225
  Ag          -1.817652   -1.989357   -0.850096
  Ag           1.509694    2.364653    3.956224
  Ag           2.957400   -3.394099   -1.591242
  Ag           1.596411    4.245658   -1.044448
  Ag          -3.442056    2.670846   -2.071716
  Ag          -1.629590   -4.248996    1.151493
  Cu          -0.344737   -0.495198    4.735027
  Ag          -4.333451   -0.704074   -1.877053
  Ag           3.751788   -0.281912   -3.006984
  P          -2.012938   -3.603694    4.724189
  P          -4.617403   -4.183978   -0.949932
  P           1.249160   -6.176027   -0.016350
  P           2.364865   -2.790971   -5.324419
  P          -6.196882    1.912969    0.229378
  P           3.248291   -0.501795    5.570658
  P           5.974768   -1.743266   -0.344595
  P          -3.363990    0.552884   -5.176295
  P          -1.978271    2.620157    5.278510
  P           2.949123    5.171791    2.122084
  P          -1.480782    5.765316   -2.017864
  P           3.901821    3.331213   -3.613831
  Se          -3.251541   -3.167398    2.924415
  Se           0.057165   -2.884067    4.755676
  Se          -2.453881   -4.581696   -1.328301
  Se          -5.208138   -2.321630    0.014483
  Se           0.801121   -5.000948    1.825724
  Se           1.079531   -5.212285   -1.961836
  Se           0.354062   -2.191675   -4.748962
  Se           4.096042   -2.706104   -3.931426
  Se          -4.774277    1.390108    1.789366
  Se          -5.804100    1.554101   -1.928473
  Se           1.406470    0.701904    5.965204
  Se           3.651920   -1.345399    3.610872
  Se           4.578048   -3.211248    0.477612
  Se           5.233918    0.293288   -0.850645
  Se          -3.345548   -1.410464   -4.212683
  Se          -2.103892    2.182480   -4.335227
  Se          -2.528255    0.533014    4.843922
  Se          -0.790795    3.737738    3.771264
  Se           1.013715    5.539450    1.213760
  Se           3.595865    3.087474    2.559579
  Se           0.080072    4.787263   -3.164578
  Se          -2.631530    4.618846   -0.498040
  Se           4.156942    3.667520   -1.484360
  Se           2.600386    1.677445   -4.331737
   H          -6.559332    3.282726    0.326891
   H          -7.447888    1.292657    0.491322
   H          -3.183870    3.336641    5.499358
   H          -2.412830    6.353553   -2.912809
   H          -0.989218    6.909790   -1.335442
   H           3.045566    5.915220    3.327757
   H           4.003153    5.740125    1.358486
   H           3.432346    4.497760   -4.274048
   H           5.179709    3.168773   -4.210790
   H           7.030176   -1.579474    0.590824
   H           6.681984   -2.278169   -1.455103
   H           0.445289   -7.346752   -0.015420
   H           2.540549   -6.733156    0.181302
   H           2.354484   -4.122194   -5.820644
   H           2.776785   -2.083960   -6.485302
   H          -5.272765   -4.354891   -2.198327
   H          -5.155384   -5.271167   -0.211224
   H          -2.005181   -5.001200    4.979807
   H          -4.693525    1.023169   -5.351513
   H          -2.963124    0.374521   -6.526514
   H          -2.740342   -3.125672    5.846749
   H          -1.364749    2.723718    6.556587
   H           3.246703   -1.514480    6.567535
   H           4.327915    0.305045    6.019378
81
Ag21_T_Se
 Ag       0.000000    0.000000    0.000000
 Ag       1.453664    2.417592   -0.045308
 Ag       0.045308   -1.453664    2.417592
 Ag      -0.045308    1.453664    2.417592
 Ag       2.417592    0.045308   -1.453664
 Ag       2.417592   -0.045308    1.453664
 Ag      -1.453664    2.417592    0.045308
 Ag      -1.453664   -2.417592   -0.045308
 Ag       0.045308    1.453664   -2.417592
 Ag      -0.045308   -1.453664   -2.417592
 Ag      -2.417592    0.045308    1.453664
 Ag      -2.417592   -0.045308   -1.453664
 Ag       1.453664   -2.417592    0.045308
 Ag       2.709649    2.709649    2.709649
 Se      2.302546    4.736942    1.078208
 Se      1.078208    2.302546    4.736942
 Se      4.736942    1.078208    2.302546
 Ag       2.727994    2.727994   -2.727994
 Se      4.802277    2.831016   -1.075773
 Se      1.075773    4.802277   -2.831016
 Se      2.831016    1.075773   -4.802277
 Se      2.831016   -1.075773    4.802277
 Ag       2.727994   -2.727994    2.727994
 Se     -2.831016    1.075773    4.802277
 Ag      -2.727994    2.727994    2.727994
 Ag      -2.709649   -2.709649    2.709649
 Se     -1.078208   -2.302546    4.736942
 P      4.222446    4.662390   -0.053601
 P      0.053601    4.222446   -4.662390
 Se     -1.078208    2.302546   -4.736942
 Se      4.736942   -1.078208   -2.302546
 P      4.662390    0.053601   -4.222446
 P      4.222446   -4.662390    0.053601
 Se      4.802277   -2.831016    1.075773
 Ag       2.709649   -2.709649   -2.709649
 P     -0.053601    4.222446    4.662390
 Se     -1.075773    4.802277    2.831016
 Se     -2.302546    4.736942   -1.078208
 P     -4.222446    4.662390    0.053601
 Ag      -2.709649    2.709649   -2.709649
 P     -4.662390    0.053601    4.222446
 Se     -4.736942   -1.078208    2.302546
 P      4.662390   -0.053601    4.222446
 P      0.053601   -4.222446    4.662390
 Se      2.302546   -4.736942   -1.078208
 P     -4.222446   -4.662390   -0.053601
 Se     -2.302546   -4.736942    1.078208
 Se     -4.802277   -2.831016   -1.075773
 Ag      -2.727994   -2.727994   -2.727994
 Se     -4.802277    2.831016    1.075773
 Se      1.075773   -4.802277    2.831016
 Se     -1.075773   -4.802277   -2.831016
 P     -0.053601   -4.222446   -4.662390
 Se      1.078208   -2.302546   -4.736942
 Se     -2.831016   -1.075773   -4.802277
 P     -4.662390   -0.053601   -4.222446
 Se     -4.736942    1.078208   -2.302546
  H      0.943895    4.183420   -5.768343
  H     -0.817044    5.275808   -5.047718
  H      4.183420    5.768343   -0.943895
  H      5.275808    5.047718    0.817044
  H      5.768343    0.943895   -4.183420
  H      5.047718   -0.817044   -5.275808
  H     -0.943895   -4.183420   -5.768343
  H      0.817044   -5.275808   -5.047718
  H     -5.047718    0.817044   -5.275808
  H      4.183420   -5.768343    0.943895
  H      5.275808   -5.047718   -0.817044
  H      0.943895   -4.183420    5.768343
  H     -0.817044   -5.275808    5.047718
  H      5.768343   -0.943895    4.183420
  H      5.047718    0.817044    5.275808
  H     -4.183420   -5.768343   -0.943895
  H     -5.275808   -5.047718    0.817044
  H     -5.047718   -0.817044    5.275808
  H     -5.768343    0.943895    4.183420
  H     -0.943895    4.183420    5.768343
  H      0.817044    5.275808    5.047718
  H     -4.183420    5.768343    0.943895
  H     -5.275808    5.047718   -0.817044
  H     -5.768343   -0.943895   -4.183420
81
Ag21_C3_Se
  Ag          0.000000    0.000000    0.035245
  Ag         -0.517631   -1.608027   -2.221224
  Ag         -0.841650   -2.648086    0.570057
  Ag         -2.708716   -0.578966   -0.466323
  Ag         -1.133776    1.252295   -2.221224
  Ag          1.651407    0.355732   -2.221224
  Ag          1.855757   -2.056334   -0.466323
  Ag         -1.732598   -0.365217    2.228567
  Ag         -1.872485    2.052933    0.570057
  Ag          0.852959    2.635300   -0.466323
  Ag          2.714135    0.595153    0.570057
  Ag          1.182586   -1.317865    2.228567
  Ag          0.550012    1.683083    2.228567
  Ag          0.714456   -4.466863   -1.747972
  Ag         -4.403906    0.894856    1.682460
  Ag          0.000000    0.000000   -4.671337
  Ag          3.511189    2.852169   -1.747972
  Ag          0.000000    0.000000    4.692681
  Ag          1.426985   -4.261322    1.682460
  Ag          2.976921    3.366466    1.682460
  Ag         -4.225645    1.614695   -1.747972
  P          1.540434   -3.280504    5.163345
  P          2.070783    2.974307    5.163345
  P         -3.611217    0.306197    5.163345
  P         -4.648158    4.510504    0.500477
  P          6.230290    1.770171    0.500477
  P         -1.582132   -6.280675    0.500477
  P         -6.026672   -1.473397   -0.585081
  P          1.737337    5.955950   -0.585081
  P          4.289335   -4.482553   -0.585081
  P         -0.016228   -3.529529   -5.213622
  P          3.064776    1.750710   -5.213622
  P         -3.048547    1.778819   -5.213622
  Se          2.319675   -1.243458    4.688864
  Se         -0.000828   -4.156932    3.897975
  Se         -0.082972    2.630626    4.688864
  Se          3.600422    2.077749    3.897975
  Se         -2.236703   -1.387169    4.688864
  Se         -3.599594    2.079183    3.897975
  Se         -2.481752    4.594276    0.698548
  Se         -5.755980    2.620992    0.120698
  Se          5.219636   -0.147878    0.698548
  Se          5.147836    3.674329    0.120698
  Se          0.608144   -6.295321    0.120698
  Se         -2.737884   -4.446398    0.698548
  Se         -5.162061   -1.614545    1.419110
  Se         -4.702222   -0.957286   -2.297349
  Se          1.182793    5.277749    1.419110
  Se          1.522077    4.550887   -2.297349
  Se          3.979268   -3.663203    1.419110
  Se          3.180145   -3.593601   -2.297349
  Se          1.595872   -2.078807   -5.140010
  Se         -1.251553   -3.913886   -3.403422
  Se          1.002363    2.421469   -5.140010
  Se          4.015301    0.873067   -3.403422
  Se         -2.598235   -0.342662   -5.140010
  Se         -2.763748    3.040819   -3.403422
   H          7.231131    1.690862   -0.504111
   H          7.030818    2.023797    1.646420
   H          5.672656   -4.376398   -0.886459
   H          3.883983    2.822592   -5.656046
   H          3.267663    0.799878   -6.249025
   H          0.502445   -4.774924   -5.656046
   H         -0.941116   -3.229818   -6.249025
   H         -2.326546    2.429940   -6.249025
   H         -4.386428    1.952332   -5.656046
   H         -6.626400   -2.724466   -0.886459
   H         -7.164724   -0.622297   -0.591420
   H         -3.391362    0.706631    6.508067
   H         -4.911381   -0.257573    5.257594
   H         -5.268069    5.076968    1.646420
   H         -5.079894    5.416912   -0.504111
   H          2.232625    4.382168    5.257594
   H          2.307642    2.583690    6.508067
   H          1.083720   -3.290321    6.508067
   H          3.043437    6.515981   -0.591420
   H          0.953743    7.100863   -0.886459
   H          2.678756   -4.124594    5.257594
   H          4.121287   -5.893685   -0.591420
   H         -1.762749   -7.100765    1.646420
   H         -2.151236   -7.107774   -0.504111
81
AuAg20_T_I_Se
  Au     0.000000    0.000000    0.000000
  Ag      1.450764    2.426094   -0.032353
  Ag      0.032353   -1.450764    2.426094
  Ag     -0.032353    1.450764    2.426094
  Ag      2.426094    0.032353   -1.450764
  Ag      2.426094   -0.032353    1.450764
  Ag     -1.450764    2.426094    0.032353
  Ag     -1.450764   -2.426094   -0.032353
  Ag      0.032353    1.450764   -2.426094
  Ag     -0.032353   -1.450764   -2.426094
  Ag     -2.426094    0.032353    1.450764
  Ag     -2.426094   -0.032353   -1.450764
  Ag      1.450764   -2.426094    0.032353
  Ag      2.717241    2.717241    2.717241
  Se     2.339211    4.733574    1.061286
  Se     1.061286    2.339211    4.733574
  Se     4.733574    1.061286    2.339211
  Ag      2.722913    2.722913   -2.722913
  Se     4.810294    2.789034   -1.085783
  Se     1.085783    4.810294   -2.789034
  Se     2.789034    1.085783   -4.810294
  Se     2.789034   -1.085783    4.810294
  Ag      2.722913   -2.722913    2.722913
  Se    -2.789034    1.085783    4.810294
  Ag     -2.722913    2.722913    2.722913
  Ag     -2.717241   -2.717241    2.717241
  Se    -1.061286   -2.339211    4.733574
  P     4.260350    4.630350   -0.065615
  P     0.065615    4.260350   -4.630350
  Se    -1.061286    2.339211   -4.733574
  Se     4.733574   -1.061286   -2.339211
  P     4.630350    0.065615   -4.260350
  P     4.260350   -4.630350    0.065615
  Se     4.810294   -2.789034    1.085783
  Ag      2.717241   -2.717241   -2.717241
  P    -0.065615    4.260350    4.630350
  Se    -1.085783    4.810294    2.789034
  Se    -2.339211    4.733574   -1.061286
  P    -4.260350    4.630350    0.065615
  Ag     -2.717241    2.717241   -2.717241
  P    -4.630350    0.065615    4.260350
  Se    -4.733574   -1.061286    2.339211
  P     4.630350   -0.065615    4.260350
  P     0.065615   -4.260350    4.630350
  Se     2.339211   -4.733574   -1.061286
  P    -4.260350   -4.630350   -0.065615
  Se    -2.339211   -4.733574    1.061286
  Se    -4.810294   -2.789034   -1.085783
  Ag     -2.722913   -2.722913   -2.722913
  Se    -4.810294    2.789034    1.085783
  Se     1.085783   -4.810294    2.789034
  Se    -1.085783   -4.810294   -2.789034
  P    -0.065615   -4.260350   -4.630350
  Se     1.061286   -2.339211   -4.733574
  Se    -2.789034   -1.085783   -4.810294
  P    -4.630350   -0.065615   -4.260350
  Se    -4.733574    1.061286   -2.339211
   H     0.955132    4.239404   -5.737410
   H    -0.808098    5.316857   -4.999799
   H     4.239404    5.737410   -0.955132
   H     5.316857    4.999799    0.808098
   H     5.737410    0.955132   -4.239404
   H     4.999799   -0.808098   -5.316857
   H    -0.955132   -4.239404   -5.737410
   H     0.808098   -5.316857   -4.999799
   H    -4.999799    0.808098   -5.316857
   H     4.239404   -5.737410    0.955132
   H     5.316857   -4.999799   -0.808098
   H     0.955132   -4.239404    5.737410
   H    -0.808098   -5.316857    4.999799
   H     5.737410   -0.955132    4.239404
   H     4.999799    0.808098    5.316857
   H    -4.239404   -5.737410   -0.955132
   H    -5.316857   -4.999799    0.808098
   H    -4.999799   -0.808098    5.316857
   H    -5.737410    0.955132    4.239404
   H    -0.955132    4.239404    5.737410
   H     0.808098    5.316857    4.999799
   H    -4.239404    5.737410    0.955132
   H    -5.316857    4.999799   -0.808098
   H    -5.737410   -0.955132   -4.239404
81
AuAg20_T_II_Se
  Ag        0.055560   -0.007557    0.008869
  Au      -2.634040    0.141896   -0.730482
  Ag        1.570421   -2.052724   -1.217450
  Ag       -0.467570   -0.626005   -2.707627
  Ag       -1.888182   -0.882764    1.879502
  Ag       -1.183527   -2.521997   -0.414176
  Ag       -0.754791    2.117524   -1.701832
  Ag        2.735510   -0.090153    0.826146
  Ag       -1.565748    1.969561    1.236488
  Ag        0.625011    0.683996    2.681005
  Ag        1.882862    0.906409   -1.936890
  Ag        1.346225    2.457279    0.471254
  Ag        0.872408   -2.173618    1.621318
  Ag       -3.136823   -2.136876   -2.691787
  Se      -4.640114    0.030382   -2.448632
  Se      -1.387094   -2.279329   -4.652880
  Se      -3.353589   -4.078879   -0.932619
  Ag       -4.307522    0.858163    1.654482
  Se      -5.528733   -1.409583    0.982597
  Se      -4.778111    3.099506    0.291684
  Se      -3.541174    1.143951    4.193561
  Se      -0.033085   -5.141255   -2.473696
  Ag        0.825090   -4.676643   -0.004717
  Se       2.106435   -0.155073   -5.305237
  Ag        0.403072    1.670483   -4.411214
  Ag        4.336385   -0.867201   -1.653656
  Se       3.410339   -2.923522   -3.009662
  P      -6.158643   -0.685091   -0.958024
  P      -4.015854    4.489871    1.773260
  Se      -1.868711    4.391621    2.388088
  Se      -2.719392   -2.552613    3.837304
  P      -3.900111   -0.916213    4.789385
  P       0.727563   -5.133209    3.595331
  Se      -0.777746   -5.261233    2.030089
  Ag       -0.303875   -1.660059    4.373232
  P      -2.074560   -0.545646   -5.873296
  Se      -2.181709    1.432956   -4.971350
  Se      -2.121375    4.414006   -2.189813
  P      -0.576987    5.089069   -3.649055
  Ag       -0.725125    4.624966    0.026996
  P       3.926179    0.950639   -4.859597
  Se       4.390763    1.523361   -2.753604
  P      -2.088262   -5.611633   -1.939067
  P       4.056781   -4.566324   -1.646894
  Se       1.787422   -3.204645    3.957579
  P       6.167780    0.801089    1.099011
  Se       5.204263   -1.190786    0.811139
  Se       4.993509    2.612004    0.828424
  Ag        3.235615    2.134323    2.760552
  Se       1.341396    4.066649   -3.746442
  Se       3.438397   -4.545733    0.438704
  Se       3.644710    0.086322    4.396056
  P       2.163471    0.651355    5.886970
  Se       0.009599    0.778152    5.317488
  Se       1.690841    4.123065    3.584416
  P       2.257023    5.539964    2.033967
  Se       1.875794    5.052579   -0.107740
   H      -4.752784    4.429377    2.985958
   H      -4.296830    5.815241    1.348162
   H      -7.090180    0.381886   -0.851376
   H      -6.948749   -1.675330   -1.599909
   H      -5.263306   -1.278794    4.622937
   H      -3.759033   -1.018451    6.198644
   H       2.475349    1.901506    6.484845
   H       2.286421   -0.222595    6.999133
   H       1.655476    6.793050    2.323866
   H       1.750748   -6.102348    3.419267
   H       0.147961   -5.564874    4.817552
   H       3.673016   -5.770487   -2.294569
   H       5.472342   -4.665415   -1.698965
   H      -2.161877   -6.766211   -1.115317
   H      -2.765940   -6.060669   -3.102967
   H       6.769187    0.752676    2.384874
   H       7.313113    0.872018    0.262912
   H       5.032915    0.232618   -5.384742
   H       4.002285    2.157022   -5.605250
   H      -1.257533   -0.548095   -7.035212
   H      -3.342905   -0.858817   -6.429209
   H      -1.227247    5.102300   -4.911749
   H      -0.338899    6.474312   -3.448758
   H       3.635571    5.873391    2.109322
81
AuAg20_T_IIIa_Se
 Ag          0.086580    0.000910   -0.000084
 Ag         -2.147215    1.641056    0.539955
 Ag         -0.467636   -2.627431   -0.872417
 Ag         -2.107233   -0.386584   -1.733501
 Ag         -0.529279    0.553633    2.701047
 Ag         -2.111773   -1.339849    1.156350
 Ag         -0.522329    2.054783   -1.838816
 Ag          2.370365   -1.583196   -0.479537
 Ag          0.566679    2.614147    0.948544
 Ag          2.332459    0.410643    1.653664
 Ag          0.628318   -0.477809   -2.725887
 Ag          2.337854    1.260883   -1.136869
 Ag          0.622972   -2.112296    1.788140
 Au        -4.617234   -0.059006   -0.022154
 Se        -4.663191    2.525908   -0.053795
 Se        -4.602915   -1.367877   -2.249116
 Se        -4.620629   -1.324120    2.231043
 Ag         -1.567506    3.353001    2.899661
 Se        -3.781473    2.089412    3.641201
 Se        -1.759483    5.279502    1.083140
 Se         0.504697    3.365930    4.561914
 Se        -3.678430   -4.275725   -0.009118
 Ag         -1.459760   -4.226369    1.453562
 Se        -1.640570   -1.719746   -5.147480
 Ag         -1.491164    0.816871   -4.381809
 Ag          1.697383   -3.324560   -2.885885
 Se        -0.636757   -4.538797   -2.788378
 P        -5.090742    2.909866    2.113136
 P         0.214105    6.133215    1.408779
 Se         2.032906    4.890701    1.059990
 Se        -0.740425   -0.157351    5.308851
 P        -0.283586    1.919019    5.981736
 P         0.336061   -4.289354    4.600287
 Se        -1.659094   -3.636794    4.033892
 Ag          1.623669   -0.813107    4.349830
 P        -5.024627    0.321068   -3.659917
 Se        -3.727270    2.064215   -3.676195
 Se        -0.756794    4.661907   -2.536176
 P        -0.252307    4.216546   -4.661705
 Ag          1.593460    4.197947   -1.440456
 P         0.351663   -1.844401   -6.008989
 Se         2.142449   -1.496586   -4.726335
 P        -5.000655   -3.399520    1.477313
 P        -0.138262   -6.148472   -1.327612
 Se         2.126689   -3.314433    3.696321
 P         5.287009   -2.856578   -2.077923
 Se         3.570868   -3.923780   -1.135750
 Se         5.140578   -0.725121   -2.488045
 Ag          4.809840    0.059556    0.027957
 Se         0.572894    2.275113   -5.192389
 Se         0.644648   -5.622590    0.632566
 Se         5.140432   -1.716461    1.972156
 P         5.223542   -0.292987    3.614962
 Se         3.476409    1.031623    4.028396
 Se         5.076921    2.636896    0.603816
 P         5.203853    3.348454   -1.447128
 Se         3.491803    3.026801   -2.838474
  H         0.351725    6.646455    2.726084
  H         0.326563    7.320768    0.638690
  H        -5.212107    4.321397    2.222594
  H        -6.420477    2.493869    2.383502
  H        -1.471850    2.388166    6.602402
  H         0.596898    1.850035    7.093538
  H         6.339427    0.577739    3.496916
  H         5.548848   -0.995083    4.805474
  H         5.513181    4.734065   -1.427830
  H         0.510711   -5.681582    4.380666
  H         0.450602   -4.218536    6.013751
  H        -1.308409   -6.947481   -1.227980
  H         0.760875   -7.056817   -1.945737
  H        -5.094744   -4.204601    2.644040
  H        -6.333585   -3.454861    0.991911
  H         6.412673   -3.158335   -1.266198
  H         5.628934   -3.528153   -3.281336
  H         0.490426   -3.106167   -6.644832
  H         0.498189   -0.963201   -7.113191
  H        -5.121862   -0.280869   -4.943061
  H        -6.362150    0.748257   -3.450258
  H        -1.430787    4.505898   -5.400022
  H         0.624293    5.226826   -5.138071
  H         6.341067    2.822797   -2.116248
81
AuAg20_T_IIIb_Se
   Ag        -0.085388    0.000012   -0.000047
   Ag        -2.347631    0.383009    1.639308
   Ag         2.122582    1.693534    0.473817
   Ag         0.504460    0.689841    2.673780
   Ag        -2.345948    1.229256   -1.153550
   Ag        -0.605585    2.689640    0.667459
   Ag        -0.606277   -1.923280    1.994964
   Ag         2.124040   -0.437513   -1.701455
   Ag        -2.346286   -1.612568   -0.490010
   Ag        -0.603334   -0.766424   -2.663561
   Ag         2.122208   -1.255668    1.231700
   Ag         0.506809   -2.660181   -0.739074
   Ag         0.507502    1.970444   -1.933783
   Ag        -1.640530    2.663496    3.527819
   Se        -3.517388    0.886946    4.032602
   Se         0.706846    2.472250    4.708114
   Se        -2.101580    4.625643    1.832940
   Ag        -4.810022   -0.000215   -0.003037
   Se        -5.115866    2.459333    0.950168
   Se        -5.116030   -2.055664    1.650056
   Se        -5.113549   -0.404428   -2.609926
   Se         1.686567    5.019370    2.043309
   Ag         1.508628    4.421228   -0.537955
   Se         3.725295   -0.292634    4.223964
   Ag         1.505823   -1.743725    4.098849
   Au          4.616624    0.000215    0.002779
   Se         4.630824    2.132070    1.462984
   P        -5.240292    1.907829    3.050856
   P        -5.237920   -3.599560    0.122276
   Se        -3.513674   -3.938065   -1.251353
   Se        -3.513126    3.050524   -2.787779
   P        -5.236271    1.690614   -3.182737
   P         0.217919    4.930612   -3.892837
   Se        -0.580481    5.322048   -1.906998
   Ag        -1.635608    1.724077   -4.072054
   P         0.212461    0.906208    6.216550
   Se        -0.584640   -1.009730    5.562187
   Se        -2.102108   -3.901193    3.087672
   P        -0.302558   -4.882064    3.967566
   Ag        -1.638260   -4.387921    0.541416
   P         5.038460   -1.714670    3.234826
   Se         4.631165   -2.330491    1.118623
   P        -0.301865    5.877259    2.244172
   P         5.040473    3.656555   -0.128167
   Se         0.712606    2.841150   -4.494288
   P         5.042267   -1.941254   -3.098186
   Se         4.633100    0.199106   -2.573674
   Se         3.729525   -3.509769   -2.362348
   Ag         1.510771   -2.677100   -3.558235
   Se         1.686100   -4.278196    3.326703
   Se         3.728902    3.802746   -1.855341
   Se         1.691560   -0.741075   -5.366762
   P        -0.296227   -0.995078   -6.211876
   Se        -2.097111   -0.724601   -4.924042
   Se        -0.578688   -4.312638   -3.655798
   P         0.218412   -5.836677   -2.323066
   Se         0.710448   -5.313000   -0.212113
    H        -6.364992   -3.413089   -0.721634
    H        -5.564612   -4.831503    0.748065
    H        -6.367775    1.083821    3.309849
    H        -5.567629    3.065633    3.804764
    H        -6.364095    2.327510   -2.599952
    H        -5.562068    1.764733   -4.562738
    H        -0.448075   -2.273051   -6.812660
    H        -0.419183   -0.144213   -7.341855
    H        -0.670411   -6.943952   -2.318972
    H         1.393405    5.687531   -4.143179
    H        -0.671180    5.479494   -4.854249
    H         5.145877    4.893222    0.563340
    H         6.373239    3.475797   -0.582379
    H        -0.453563    7.036487    1.437698
    H        -0.426127    6.430289    3.545958
    H         5.148582   -1.960685   -4.514855
    H         6.374625   -2.244796   -2.713581
    H         6.370950   -1.230369    3.306722
    H         5.143598   -2.931830    3.960155
    H         1.387764    0.745096    6.997598
    H        -0.677220    1.463798    7.172391
    H        -0.455525   -4.763017    5.374576
    H        -0.425958   -6.286068    3.795798
    H         1.394716   -6.431474   -2.852164
81
AuAg20_C3_I_Se
 Au        0.000000    0.000000   -0.019682
 Ag         1.105217    1.302208    2.230871
 Ag         1.790389    2.134550   -0.544341
 Ag        -0.936697    2.606635    0.491094
 Ag        -1.680354    0.306042    2.230871
 Ag         0.575137   -1.608250    2.230871
 Ag         2.725761   -0.492114    0.491094
 Ag        -0.602513    1.658237   -2.225658
 Ag        -2.743769    0.483247   -0.544341
 Ag        -1.789064   -2.114521    0.491094
 Ag         0.953380   -2.617797   -0.544341
 Ag         1.737332   -0.307327   -2.225658
 Ag        -1.134819   -1.350910   -2.225658
 Ag         4.193264    1.735020    1.755732
 Ag        -3.109005    3.238763   -1.684106
 Ag         0.000000    0.000000    4.671487
 Ag        -0.594061   -4.498983    1.755732
 Ag         0.000000    0.000000   -4.691738
 Ag         4.359354    1.073096   -1.684106
 Ag        -1.250349   -4.311859   -1.684106
 Ag        -3.599203    2.763964    1.755732
 P        3.579800    0.530147   -5.154650
 P       -1.330780   -3.365271   -5.154650
 P       -2.249021    2.835125   -5.154650
 P       -6.303056    1.566560   -0.435836
 P        1.794847   -6.241886   -0.435836
 P        4.508209    4.675326   -0.435836
 P       -1.937334    5.909017    0.505008
 P       -4.148692   -4.632289    0.505008
 P        6.086026   -1.276728    0.505008
 P        3.042048    1.756327    5.238622
 P       -0.000000   -3.512655    5.238622
 P       -3.042048    1.756327    5.238622
 Se        2.318236   -1.251975   -4.689222
 Se        3.468769    2.275504   -3.854413
 Se       -2.243360   -1.381664   -4.689222
 Se        0.236260   -4.141794   -3.854413
 Se       -0.074876    2.633639   -4.689222
 Se       -3.705029    1.866290   -3.854413
 Se       -5.225940   -0.293285   -0.777562
 Se       -5.276188    3.509385   -0.106437
 Se        2.866962   -4.379154   -0.777562
 Se       -0.401122   -6.324005   -0.106437
 Se        5.677310    2.814620   -0.106437
 Se        2.358977    4.672439   -0.777562
 Se       -1.380440    5.211547   -1.490354
 Se       -1.657750    4.546033    2.242336
 Se       -3.823112   -3.801270   -1.490354
 Se       -3.108105   -3.708670    2.242336
 Se        5.203552   -1.410277   -1.490354
 Se        4.765855   -0.837363    2.242336
 Se        2.600528   -0.364177    5.109313
 Se        2.711113    3.067093    3.471758
 Se       -1.615650   -2.070035    5.109313
 Se        1.300624   -3.881439    3.471758
 Se       -0.984878    2.434212    5.109313
 Se       -4.011737    0.814346    3.471758
  H        2.370364   -6.951729    0.651385
  H        2.047186   -7.147546   -1.500964
  H        6.731104   -2.511114    0.780436
  H       -0.525493   -4.763527    5.656764
  H        0.888443   -3.212415    6.305209
  H        4.388082    1.926673    5.656764
  H        2.337811    2.375621    6.305209
  H       -3.226254    0.836794    6.305209
  H       -3.862589    2.836854    5.656764
  H       -1.190864    7.084864    0.780436
  H       -3.261884    6.423735    0.517453
  H       -2.467850    2.405568   -6.490535
  H       -2.498222    4.228323   -5.274383
  H       -7.213549    1.800858   -1.500964
  H       -7.205556    1.423069    0.651385
  H       -2.412724   -4.277685   -5.274383
  H       -0.849358   -3.340005   -6.490535
  H        3.317208    0.934437   -6.490535
  H       -3.932176   -6.036742    0.517453
  H       -5.540240   -4.573750    0.780436
  H        4.910946    0.049363   -5.274383
  H        7.194060   -0.386993    0.517453
  H        5.166363    5.346688   -1.500964
  H        4.835192    5.528660    0.651385
81
AuAg20_C3_IIb_Se
 Ag           -0.094489   -0.014321    0.018167
 Au           2.599137    0.686367    0.275131
 Ag            0.681064    0.997013    2.557147
 Ag            1.500877   -1.724167    1.623533
 Ag            1.838622   -1.581120   -1.339810
 Ag            1.199568    1.158846   -2.210063
 Ag            0.437233    2.759651    0.189823
 Ag           -1.240782   -1.224412    2.287481
 Ag           -0.628731   -2.788782   -0.121917
 Ag           -0.878999   -0.997475   -2.496795
 Ag           -1.692673    1.685861   -1.572613
 Ag           -1.911058    1.659107    1.385410
 Ag           -2.767671   -0.763218   -0.352197
 Ag            2.827533    3.448454    1.781135
 Ag           -0.291765   -4.054973    2.571556
 Ag            4.032416    0.189831   -2.294417
 Ag           -0.763025    0.996511   -4.676814
 Ag           -4.101959   -0.211135    2.331907
 Ag           -0.454852    3.740596    2.982218
 Ag           -3.735170    0.080705   -3.071079
 Ag            2.331971   -4.227803    0.267816
 P          -3.880527    3.058267    3.971607
 P          -6.293292   -0.531005   -0.580429
 P          -3.368296   -3.209735    4.300400
 P          -0.521577   -6.485945   -0.352846
 P          -3.279016    3.663724   -4.281731
 P           2.321387    2.729399    5.384824
 P           3.100741   -3.734726    3.903474
 P          -2.258430   -2.392480   -5.320493
 P           0.618908    6.184421    0.467904
 P           5.796869    2.335951   -0.147483
 P           2.793953    1.522611   -5.377353
 P           4.821989   -3.313051   -2.288778
 Se          -4.466027    2.363019    1.931766
 Se          -1.938456    2.495973    4.779142
 Se          -5.012202   -1.947091    0.577230
 Se          -5.403954    1.275091   -1.412117
 Se          -2.826912   -1.051622    4.474882
 Se          -2.921315   -4.278863    2.456957
 Se          -1.428573   -4.868614   -1.493067
 Se           0.884550   -6.135802    1.331451
 Se          -2.413630    4.085053   -2.328987
 Se          -3.243668    1.643835   -5.208434
 Se           1.927404    4.443410    4.024730
 Se           1.923115    0.661841    4.833584
 Se           1.127121   -3.049649    4.553923
 Se           3.927690   -2.966949    1.988725
 Se          -3.573678   -2.500327   -3.576587
 Se          -0.196606   -1.588042   -5.070324
 Se          -1.311526    5.372355    1.093496
 Se           2.143368    4.818664   -0.400075
 Se           4.765991    2.745926   -2.001822
 Se           4.670066    1.566333    1.629323
 Se           3.174761   -0.509557   -4.724672
 Se           1.199956    2.719345   -4.387203
 Se           5.469225   -1.675990   -1.028317
 Se           2.676462   -3.921585   -2.322685
  H          -2.732386    4.542409   -5.254491
  H          -4.643252    4.059305   -4.310580
  H           0.369549    7.193662   -0.498849
  H           2.532750    1.525547   -6.773060
  H           3.967244    2.320756   -5.312397
  H           6.494502    3.495060    0.284538
  H           6.867173    1.419960   -0.329315
  H           5.171051   -3.099330   -3.649019
  H           5.587311   -4.469620   -1.984759
  H           4.030855   -3.401208    4.922998
  H           3.178045   -5.153561    3.924513
  H          -4.751869   -3.354684    4.586205
  H          -2.789679   -3.850818    5.427877
  H          -1.526800   -7.339140    0.176128
  H           0.144723   -7.381143   -1.231313
  H          -6.930404   -1.308844   -1.583471
  H          -7.404151   -0.163739    0.224612
  H          -4.887146    2.662312    4.891917
  H          -2.897809   -1.729887   -6.403019
  H          -2.130601   -3.704476   -5.847829
  H          -4.055577    4.467722    3.968416
  H           1.213027    6.949633    1.507429
  H           1.648210    3.059412    6.591616
  H           3.674061    2.865555    5.795842
81
AuAg20_C3_IIIb_Se
  Ag        -0.094309   -0.000113    0.000205
  Ag         2.160893    0.679079    1.560067
  Ag        -0.611122    1.105587    2.550925
  Ag         0.415751   -1.649190    2.212101
  Ag         2.158040   -1.693860   -0.196805
  Ag         2.156323    1.014014   -1.373461
  Ag         0.413108    2.740511    0.320984
  Ag        -2.291290   -1.057177    1.413163
  Ag        -0.615912   -2.761043   -0.316725
  Ag         0.408082   -1.091815   -2.535051
  Ag        -0.618679    1.655600   -2.231308
  Ag        -2.293124    1.749335    0.214447
  Ag        -2.296239   -0.691914   -1.616414
  Ag         1.679087    3.502396    2.871694
  Ag        -1.751676   -3.901691    2.212448
  Au        4.594521   -0.000301   -0.007288
  Ag         1.666718    0.737957   -4.473371
  Ag        -4.760638    0.000327    0.007755
  Ag        -1.750890    3.865149    2.276434
  Ag        -1.762381    0.037299   -4.480751
  Ag         1.676597   -4.241092    1.593275
  P        -5.229872    3.282205    1.520212
  P        -5.239088   -0.330758   -3.588930
  P        -5.229849   -2.949487    2.093754
  P        -0.529603   -6.477716   -0.325849
  P        -0.537316    3.521764   -5.445708
  P        -0.517581    2.956678    5.773986
  P         0.472805   -3.547439    5.089929
  P         0.455448   -2.635490   -5.617496
  P         0.466881    6.181941    0.525122
  P         5.144065    2.387599    2.596372
  P         5.134096    1.060650   -3.378739
  P         5.140830   -3.449475    0.757960
  Se        -4.765828    2.575436   -0.545013
  Se        -3.932472    2.682400    3.165906
  Se        -4.768598   -1.765849   -1.946056
  Se        -3.944647    1.396052   -3.895780
  Se        -4.760930   -0.808749    2.514299
  Se        -3.937228   -4.077003    0.748615
  Se        -0.839919   -4.907815   -1.800654
  Se        -0.188821   -6.059949    1.831182
  Se        -0.841646    4.014491   -3.347929
  Se        -0.201728    1.444183   -6.163044
  Se        -0.183940    4.616226    4.332258
  Se        -0.828655    0.894411    5.152512
  Se        -1.524484   -2.807204    4.595265
  Se         2.202116   -2.896540    3.850185
  Se        -1.539967   -2.573897   -4.724852
  Se         2.188461   -1.889370   -4.438078
  Se        -1.530739    5.381538    0.136701
  Se         2.197802    4.784751    0.577472
  Se         5.017681    2.544163    0.422743
  Se         3.382887    1.707688    3.760629
  Se         5.012580   -0.900013   -2.426692
  Se         3.371454    2.406943   -3.367666
  Se         5.019803   -1.645125    1.980570
  Se         3.376134   -4.115401   -0.409129
   H         0.532841    4.285907   -5.982408
   H        -1.621653    4.011774   -6.221921
   H         0.748713    7.150509   -0.473897
   H         5.551882    0.877389   -4.723406
   H         6.211049    1.819233   -2.848088
   H         5.565483    3.642736    3.109511
   H         6.220233    1.546393    2.985175
   H         6.215187   -3.367122   -0.167208
   H         5.562379   -4.522000    1.587565
   H         0.758078   -3.167881    6.427912
   H         0.478999   -4.963798    5.205233
   H        -6.566502   -3.038364    1.622145
   H        -5.346959   -3.584206    3.358991
   H        -1.612644   -7.396586   -0.359363
   H         0.540837   -7.322917   -0.722016
   H        -5.359809   -1.109149   -4.770882
   H        -6.574714    0.124113   -3.427289
   H        -6.565486    2.917521    1.836596
   H         0.460131   -2.028028   -6.902182
   H         0.738119   -3.984572   -5.957602
   H        -5.348100    4.695173    1.436743
   H         0.475461    6.990907    1.693435
   H        -1.597967    3.385968    6.590654
   H         0.556333    3.037115    6.699985
81
AuAg20_C3_IIId_Se
  Ag         -0.047535    0.000113   -0.000301
  Ag         -2.308188    0.385181   -1.637700
  Ag          0.488368    0.651275   -2.702732
  Ag         -0.542415   -2.018478   -1.895282
  Ag         -2.301911   -1.617920    0.489878
  Ag         -2.303395    1.226213    1.160634
  Ag         -0.544930    2.650625   -0.799205
  Ag          2.144151   -1.298960   -1.209735
  Ag          0.498277   -2.664448    0.785539
  Ag         -0.534789   -0.633589    2.696402
  Ag          0.496034    2.014703    1.913282
  Ag          2.142195    1.696763   -0.529173
  Ag          2.148647   -0.390629    1.725199
  Ag         -1.830772    2.929075   -3.445401
  Ag          1.610944   -4.219427   -1.532651
  Ag         -4.752423   -0.004967    0.009362
  Ag         -1.812284    1.519615    4.266745
  Au         4.614892    0.005197   -0.008800
  Ag          1.599605    3.436768   -2.894852
  Ag          1.616947    0.788045    4.417242
  Ag         -1.816388   -4.454571   -0.810022
  P          5.096907    3.017345   -1.991371
  P          5.110603    0.216057    3.589293
  P          5.104843   -3.216953   -1.625252
  P          0.432196   -6.309611    1.445366
  P          0.428816    4.407476    4.741710
  P          0.407676    1.903419   -6.188622
  P         -0.666957   -4.395613   -4.389526
  P         -0.649237   -1.608057    6.000982
  P         -0.673041    5.999125   -1.608349
  P         -5.295915    1.805203   -3.024976
  P         -5.282654    1.717824    3.097094
  P         -5.283424   -3.539969   -0.039330
  Se          4.631184    2.583214    0.159371
  Se          3.830457    2.189300   -3.554798
  Se          4.639454   -1.429597    2.139974
  Se          3.844591    1.984084    3.658283
  Se          4.631345   -1.139349   -2.325194
  Se          3.842962   -4.159956   -0.124612
  Se          0.630438   -4.501695    2.642003
  Se          0.060920   -6.276792   -0.746093
  Se          0.617532    4.541299    2.576944
  Se          0.064571    2.491996    5.809418
  Se          0.040480    3.784559   -5.062524
  Se          0.607580   -0.037391   -5.222720
  Se          1.343950   -3.597163   -4.080721
  Se         -2.369404   -3.521171   -3.252726
  Se          1.360287   -1.731280    5.150637
  Se         -2.356542   -1.064615    4.679813
  Se          1.339677    5.331457   -1.079557
  Se         -2.375067    4.577771   -1.413427
  Se         -5.232005    2.433756   -0.949754
  Se         -3.478944    0.956962   -3.991286
  Se         -5.221419   -0.393584    2.603087
  Se         -3.466411    2.978321    2.838199
  Se         -5.228116   -2.057197   -1.621716
  Se         -3.462325   -3.946640    1.174178
   H         -0.578870    5.298357    5.197859
   H          1.574219    4.966970    5.368935
   H         -0.981239    7.125819   -0.801414
   H         -5.723600    1.866865    4.438402
   H         -6.314382    2.389759    2.388989
   H         -5.742569    2.890539   -3.823903
   H         -6.324843    0.852380   -3.250226
   H         -6.311034   -3.261858    0.900856
   H         -5.727371   -4.776027   -0.578589
   H         -0.978761   -4.261767   -5.768091
   H         -0.683029   -5.809448   -4.247262
   H          6.449468   -3.237581   -1.169618
   H          5.200269   -4.004328   -2.804020
   H          1.575661   -7.135847    1.613245
   H         -0.576282   -7.146860    1.992320
   H          5.209214   -0.411446    4.860134
   H          6.454012    0.624264    3.377867
   H          6.441042    2.634448   -2.241875
   H         -0.665602   -0.780154    7.155874
   H         -0.955121   -2.871065    6.572680
   H          5.190804    4.431982   -2.083312
   H         -0.693919    6.583314   -2.903625
   H          1.548949    2.171152   -6.991253
   H         -0.603814    1.849252   -7.184184
81
AuAg20_C3_IIa_Se
  Ag          0.054150   -0.030705   -0.049003
  Ag         -0.277059    2.434290    1.322352
  Ag         -1.480119    1.958897   -1.366271
  Au         -2.468596    0.446760    1.006977
  Ag         -0.172812   -0.119302    2.790390
  Ag          2.206542    0.913372    1.505458
  Ag          1.445785    2.178623   -1.104138
  Ag         -2.221216   -0.889366   -1.513213
  Ag         -1.404670   -2.237776    0.992174
  Ag          1.548717   -2.005674    1.285684
  Ag          2.605838   -0.576370   -1.085356
  Ag          0.351966    0.169729   -2.842758
  Ag          0.438415   -2.509696   -1.319185
  Ag          0.111748    4.782643   -0.735865
  Ag         -4.338771   -1.969852    0.300972
  Ag          1.135490    2.298496    3.923977
  Ag          4.412517   -1.350919    1.675554
  Ag         -1.004729   -2.292394   -3.959827
  Ag          0.051683    3.003017   -3.737064
  Ag          3.236276   -3.503550   -0.839089
  Ag         -3.287497   -0.918417    3.473371
  P         -0.400813    0.459249   -6.284083
  P          1.500835   -4.939914   -3.673362
  P         -4.436995   -3.140412   -3.101579
  P         -3.487950   -4.553236    3.010559
  P          6.219284   -1.277118   -1.550948
  P         -2.978572    5.087953   -2.693064
  P         -5.980948    0.971920    1.511329
  P          3.131817   -4.751768    2.606982
  P          3.227460    4.568146   -2.819357
  P          0.473121    5.629386    2.808072
  P          4.538617    1.300864    4.204020
  P         -1.318715    0.806336    6.051134
  Se          0.907536   -1.007873   -5.227796
  Se         -1.771253    1.689445   -5.118622
  Se         -0.509516   -4.586778   -2.764455
  Se          3.050321   -3.423175   -3.469346
  Se         -3.436329   -1.304879   -3.888686
  Se         -3.713518   -4.026236   -1.248014
  Se         -1.465724   -4.545317    2.191651
  Se         -4.902621   -2.855753    2.791334
  Se          4.820683    0.274296   -2.167223
  Se          5.718580   -2.830204   -0.043614
  Se         -0.822493    5.464200   -3.083738
  Se         -3.717224    3.224194   -1.854646
  Se         -5.791798    0.091460   -0.462441
  Se         -4.160255    1.525500    2.700456
  Se          2.005794   -5.180707    0.781572
  Se          3.014658   -2.712847    3.489201
  Se          2.668444    2.844607   -4.043815
  Se          2.778486    4.524467   -0.640837
  Se          2.300769    4.463708    2.898604
  Se         -1.216316    4.959564    1.526198
  Se          2.723790    0.522886    5.104171
  Se          4.824075    1.222225    1.995733
  Se         -1.334218    2.626992    4.872770
  Se         -1.202213   -1.172641    5.037581
   H          7.428705   -0.678163   -1.108708
   H          6.683766   -2.001013   -2.681578
   H          4.627803    4.760431   -2.953603
   H          5.659129    0.667133    4.802725
   H          4.758344    2.656197    4.567417
   H          0.794693    6.962297    2.440265
   H         -0.086859    5.823557    4.098733
   H         -0.264420    0.805593    7.002725
   H         -2.457717    0.785854    6.898535
   H         -6.743963    2.164759    1.406768
   H         -6.814645    0.195232    2.360462
   H         -4.433195   -4.129751   -4.120685
   H         -5.821879   -2.833715   -3.026295
   H         -4.194685   -5.688161    2.530442
   H         -3.441858   -4.844121    4.399893
   H          1.939376   -6.198884   -3.183482
   H          1.332259   -5.230411   -5.053265
   H         -1.139914   -0.227143   -7.283917
   H          4.494155   -5.131801    2.468995
   H          2.699184   -5.662311    3.606592
   H          0.465068    1.251804   -7.083665
   H          2.736564    5.777124   -3.382517
   H         -3.633250    5.357922   -3.924734
   H         -3.419122    6.192653   -1.916683
81
AuAg20_C3_IIIa_Se
   Ag         -0.046557   -0.000129    0.000041
   Ag         -2.306418   -1.491255    0.781711
   Ag          0.491569   -2.469025    1.276294
   Ag         -0.540733   -0.111109    2.766970
   Ag         -2.302104    1.427885    0.902904
   Ag         -2.303725    0.073166   -1.685576
   Ag         -0.543511   -2.339851   -1.480395
   Ag          2.145388   -0.062412    1.773385
   Ag          0.498304    2.338440    1.499633
   Ag         -0.536455    2.452736   -1.286597
   Ag          0.496043    0.128318   -2.775453
   Ag          2.143462   -1.509272   -0.937366
   Ag          2.148044    1.561804   -0.834958
   Ag         -1.827117   -4.523487    0.042981
   Ag          1.611370    1.604110    4.192350
   Ag         -4.752869    0.007137   -0.000466
   Ag         -1.816150    2.228756   -3.941409
   Au          4.614687   -0.006950    0.000273
   Ag          1.602536   -4.436718   -0.704775
   Ag          1.613850    2.825403   -3.487301
   Ag         -1.816826    2.303035    3.897998
   P          5.099782   -3.476426   -0.980999
   P          5.109057    2.576768   -2.512746
   P          5.106460    0.877368    3.494396
   P          0.431552    5.223056    3.822747
   P          0.428753    0.699276   -6.434811
   P          0.416432   -5.923272    2.611880
   P         -0.666860   -0.441556    6.195966
   P         -0.657012    5.588559   -2.713375
   P         -0.673721   -5.143659   -3.481675
   P         -5.292053   -3.471934    0.621865
   P         -5.284099    1.208679   -3.325743
   P         -5.283348    2.286805    2.702530
   Se          4.631671   -1.566498   -2.059897
   Se          3.834802   -4.119267    0.668153
   Se          4.637639    2.557045   -0.319863
   Se          3.843729    1.472685   -3.895992
   Se          4.632459   -1.011290    2.380953
   Se          3.844714    2.629721    3.228049
   Se          0.624090    4.944846    1.672072
   Se          0.060865    3.544842    5.232596
   Se          0.612040   -1.025569   -5.119312
   Se          0.060806    2.759823   -5.686144
   Se          0.046187   -6.304256    0.453376
   Se          0.608485   -3.922093    3.447358
   Se          1.343888   -0.729870    5.389639
   Se         -2.369590   -0.154171    4.791247
   Se          1.353349    5.029476   -2.063395
   Se         -2.362232    4.231686   -2.258985
   Se          1.338486   -4.305122   -3.325265
   Se         -2.375325   -4.067213   -2.532385
   Se         -5.231307   -2.316169   -1.212781
   Se         -3.473155   -3.645207    1.893216
   Se         -5.224081    2.219741   -1.407489
   Se         -3.466050    0.190733   -4.108618
   Se         -5.227784    0.119841    2.618424
   Se         -3.462292    3.470099    2.214412
    H         -0.574639    0.460887   -7.411316
    H          1.577678    0.808178   -7.263400
    H         -0.983240   -5.270977   -4.861380
    H         -5.727298    2.123054   -4.317310
    H         -6.313870    0.231479   -3.368789
    H         -5.738415   -4.786831    0.325980
    H         -6.320016   -3.018349    1.490697
    H         -6.311208    2.815089    1.876876
    H         -5.726963    2.688911    3.989878
    H         -0.977968   -1.571947    6.996594
    H         -0.682716    0.590888    7.172329
    H          6.450832    1.235501    3.210759
    H          5.203175    0.500271    4.860756
    H          1.577238    5.888766    4.335252
    H         -0.574733    6.186189    4.100162
    H          5.207844    3.948540   -2.869150
    H          6.452451    2.149677   -2.682815
    H          6.443817   -3.413303   -0.527539
    H         -0.673959    5.919162   -4.095380
    H         -0.964850    6.847257   -2.133338
    H          5.195105   -4.471155   -1.990936
    H         -0.692908   -6.505433   -3.075931
    H          1.562034   -6.700174    2.931946
    H         -0.590017   -6.645308    3.306762
81
AuAg20_C3_IIIc_Se
  Ag            0.061390   -0.026387   -0.010949
  Ag           -0.315476    2.202043    1.674442
  Ag           -2.167731   -0.164698    1.739409
  Ag            0.634091   -0.422690    2.710318
  Ag            2.370907    1.272194    0.952390
  Ag            0.655269    2.512935   -1.072012
  Ag           -2.147451    1.614627   -0.592172
  Ag           -0.497227   -2.535476    1.139747
  Ag            2.269143   -1.688014    0.596683
  Ag            2.245404    0.086498   -1.783128
  Ag           -0.537334    0.342860   -2.750174
  Ag           -2.289601   -1.244464   -0.996504
  Ag            0.507836   -2.205430   -1.734093
  Ag           -3.348537    2.941326    1.765349
  Ag            1.696900   -3.328112    3.035850
  Ag            1.820527    4.191742    1.086217
  Ag            2.017029    2.148796   -3.890986
  Ag           -1.653468   -4.222830   -1.089707
  Au           -4.741875    0.002526    0.132229
  Ag            1.347346   -1.250241   -4.450523
  Ag            3.517706   -0.368824    3.371770
  P           -5.174553   -3.303210   -1.092328
  P            0.048099   -4.618978   -4.300686
  P           -0.350440   -6.034509    1.794226
  P            5.359395   -3.231852    1.959891
  P           -0.679759    1.379578   -6.306881
  P           -4.997254    0.496197    3.977949
  P            1.013735   -1.320027    6.012320
  P            4.856354   -0.316712   -3.983974
  P           -5.030219    3.236437   -1.573079
  P           -1.012479    5.565724    2.764912
  P            2.520503    5.365637   -2.210354
  P            4.563434    3.134034    3.114072
  Se           -3.519456   -3.107731   -2.567559
  Se           -4.948899   -2.436309    0.913209
  Se            0.654656   -4.880826   -2.168672
  Se           -0.790178   -2.716857   -4.950748
  Se           -2.103888   -4.695679    1.460406
  Se            1.645278   -5.317746    1.301710
  Se            4.613621   -2.686135   -0.010584
  Se            4.223623   -2.846766    3.831843
  Se           -2.061372    1.347273   -4.626674
  Se            1.473358    0.865842   -6.107370
  Se           -5.567597    1.613492    2.133520
  Se           -3.117582   -0.581505    4.151735
  Se           -0.129328   -2.780424    4.853211
  Se            1.650344    0.576791    5.037328
  Se            3.698619   -2.144858   -3.662819
  Se            4.363324    1.494837   -2.790388
  Se           -4.985128    1.111088   -2.156075
  Se           -3.232583    4.135023   -0.631628
  Se           -0.332720    5.716294    0.709839
  Se           -1.597078    3.589431    3.603943
  Se            3.759238    4.377464   -0.727611
  Se            0.763055    4.310568   -3.075736
  Se            2.541568    3.748600    3.609820
  Se            4.899816    1.309330    1.888798
   H           -0.716524    2.650654   -6.939463
   H           -1.159917    0.551406   -7.356571
   H           -5.319972    3.972343   -2.752247
   H            3.341318    5.794106   -3.286676
   H            2.021457    6.605832   -1.730550
   H           -2.100497    6.456949    2.958973
   H           -0.054743    6.093444    3.671222
   H            5.278520    4.171475    2.458638
   H            5.310756    2.996140    4.313379
   H            0.236318   -0.963017    7.145399
   H            2.134707   -1.929466    6.638056
   H           -0.579397   -7.258312    1.110985
   H           -0.435338   -6.458744    3.146990
   H            5.674908   -4.616594    1.997175
   H            6.645176   -2.666493    2.170472
   H            1.180367   -4.979975   -5.078354
   H           -0.859224   -5.655670   -4.645635
   H           -5.502583   -4.675908   -0.931064
   H            4.905225    0.020349   -5.363693
   H            6.220699   -0.619766   -3.734183
   H           -6.346694   -2.809542   -1.723438
   H           -6.182145    3.512159   -0.788275
   H           -6.094191   -0.368993    4.237444
   H           -5.141894    1.427371    5.040764
81
NiAg20_T_I_Se
  Ni         0.000000    0.000000    0.000000
  Ag         2.348545   -0.016237    1.417672
  Ag        -1.417672    2.348545    0.016237
  Ag         1.417672    2.348545   -0.016237
  Ag         0.016237   -1.417672    2.348545
  Ag        -0.016237    1.417672    2.348545
  Ag         2.348545    0.016237   -1.417672
  Ag        -2.348545   -0.016237   -1.417672
  Ag         1.417672   -2.348545    0.016237
  Ag        -1.417672   -2.348545   -0.016237
  Ag         0.016237    1.417672   -2.348545
  Ag        -0.016237   -1.417672   -2.348545
  Ag        -2.348545    0.016237    1.417672
  Ag         2.699290    2.699290    2.699290
  Se        4.719419    1.050182    2.313265
  Se        2.313265    4.719419    1.050182
  Se        1.050182    2.313265    4.719419
  Ag         2.687796   -2.687796    2.687796
  Se        2.830541   -1.105776    4.833691
  Se        4.833691   -2.830541    1.105776
  Se        1.105776   -4.833691    2.830541
  Se       -1.105776    4.833691    2.830541
  Ag        -2.687796    2.687796    2.687796
  Se        1.105776    4.833691   -2.830541
  Ag         2.687796    2.687796   -2.687796
  Ag        -2.699290    2.699290   -2.699290
  Se       -2.313265    4.719419   -1.050182
  P        4.645078   -0.078844    4.228365
  P        4.228365   -4.645078    0.078844
  Se        2.313265   -4.719419   -1.050182
  Se       -1.050182   -2.313265    4.719419
  P        0.078844   -4.228365    4.645078
  P       -4.645078    0.078844    4.228365
  Se       -2.830541    1.105776    4.833691
  Ag        -2.699290   -2.699290    2.699290
  P        4.228365    4.645078   -0.078844
  Se        4.833691    2.830541   -1.105776
  Se        4.719419   -1.050182   -2.313265
  P        4.645078    0.078844   -4.228365
  Ag         2.699290   -2.699290   -2.699290
  P        0.078844    4.228365   -4.645078
  Se       -1.050182    2.313265   -4.719419
  P       -0.078844    4.228365    4.645078
  P       -4.228365    4.645078    0.078844
  Se       -4.719419   -1.050182    2.313265
  P       -4.645078   -0.078844   -4.228365
  Se       -4.719419    1.050182   -2.313265
  Se       -2.830541   -1.105776   -4.833691
  Ag        -2.687796   -2.687796   -2.687796
  Se        2.830541    1.105776   -4.833691
  Se       -4.833691    2.830541    1.105776
  Se       -4.833691   -2.830541   -1.105776
  P       -4.228365   -4.645078   -0.078844
  Se       -2.313265   -4.719419    1.050182
  Se       -1.105776   -4.833691   -2.830541
  P       -0.078844   -4.228365   -4.645078
  Se        1.050182   -2.313265   -4.719419
   H        4.183534   -5.755062    0.965528
   H        5.279066   -5.044629   -0.790322
   H        5.755062   -0.965528    4.183534
   H        5.044629    0.790322    5.279066
   H        0.965528   -4.183534    5.755062
   H       -0.790322   -5.279066    5.044629
   H       -4.183534   -5.755062   -0.965528
   H       -5.279066   -5.044629    0.790322
   H        0.790322   -5.279066   -5.044629
   H       -5.755062    0.965528    4.183534
   H       -5.044629   -0.790322    5.279066
   H       -4.183534    5.755062    0.965528
   H       -5.279066    5.044629   -0.790322
   H       -0.965528    4.183534    5.755062
   H        0.790322    5.279066    5.044629
   H       -5.755062   -0.965528   -4.183534
   H       -5.044629    0.790322   -5.279066
   H       -0.790322    5.279066   -5.044629
   H        0.965528    4.183534   -5.755062
   H        4.183534    5.755062   -0.965528
   H        5.279066    5.044629    0.790322
   H        5.755062    0.965528   -4.183534
   H        5.044629   -0.790322   -5.279066
   H       -0.965528   -4.183534   -5.755062
81
NiAg20_T_II_Se
  Ag        0.005915    0.021422   -0.015831
  Ni        1.106169    0.859434   -2.274016
  Ag       -2.759022   -0.492559   -0.150447
  Ag       -0.992774   -1.070029   -2.413055
  Ag        0.790146    2.722728   -0.254001
  Ag       -1.537251    1.770639   -1.561177
  Ag        1.671279   -1.679666   -1.567580
  Ag       -1.134740   -0.858165    2.415253
  Ag        2.754184    0.601269   -0.086280
  Ag        1.107041    1.040523    2.327060
  Ag       -0.672204   -2.696444   -0.017514
  Ag        1.536033   -1.707473    1.557723
  Ag       -1.703134    1.768990    1.348391
  Ag       -0.997061    1.130950   -4.346147
  Se        1.587230    0.816504   -4.530500
  Se       -2.591598   -0.990241   -4.629514
  Se       -2.082313    3.443197   -3.676411
  Ag        3.257661    2.857717   -1.795341
  Se        2.068917    4.515646   -3.526259
  Se        5.124317    1.104069   -2.644402
  Se        3.918888    4.029209    0.588368
  Se       -5.000834    1.232090   -2.611432
  Ag       -4.189374    2.083122   -0.214285
  Se       -2.660502   -4.492072   -2.333716
  Ag       -0.064910   -3.886755   -2.631231
  Ag       -3.235418   -2.885227    1.652211
  Se       -4.880690   -2.195500   -0.286856
  P        2.270882    2.935957   -4.986348
  P        6.224463    0.916288   -0.792232
  Se        5.207981    0.175728    1.052962
  Se        0.350731    5.341067    0.349126
  P        2.551356    5.694286    0.366813
  P       -3.530913    4.709382    2.218889
  Se       -3.427834    4.628373    0.052876
  Ag        0.100550    3.904440    2.526720
  P       -1.257711   -2.383761   -5.737605
  Se        0.704829   -2.930816   -4.982122
  Se        4.078194   -2.642973   -2.416961
  P        3.440194   -4.771156   -2.296343
  Ag        4.164286   -2.062296    0.145802
  P       -2.422469   -5.744216   -0.577373
  Se       -1.581710   -4.903785    1.307622
  P       -4.237773    2.920726   -3.742883
  P       -6.190364   -0.773383    0.825347
  Se       -2.292535    3.346171    3.475538
  P       -2.043418   -2.960827    5.183710
  Se       -3.296381   -1.598521    3.947783
  Se       -0.053446   -3.541894    4.544065
  Ag        0.990984   -1.073757    4.403271
  Se        1.655220   -5.344237   -1.199696
  Se       -5.354269    0.914182    1.902161
  Se       -0.313021    0.872272    5.714926
  P        1.313939    2.302578    5.693980
  Se        2.232599    3.004447    3.778595
  Se        3.659416   -0.899306    4.321859
  P        4.041353   -2.963593    3.770828
  Se        3.209800   -3.815427    1.887050
   H        6.828733    2.143467   -0.405353
   H        7.376601    0.114604   -1.013318
   H        3.621405    2.786891   -5.410758
   H        1.668710    3.330532   -6.214852
   H        2.815658    6.429769   -0.820819
   H        2.837285    6.674746    1.355443
   H        2.411732    1.853561    6.477430
   H        0.918730    3.450909    6.431306
   H        5.445826   -3.178953    3.773384
   H       -4.861590    4.534266    2.686919
   H       -3.279781    6.044646    2.634547
   H       -7.164067   -0.354005   -0.121294
   H       -6.998420   -1.524064    1.720940
   H       -4.934177    4.116628   -3.418607
   H       -4.616604    2.755666   -5.102086
   H       -2.020561   -2.369314    6.475936
   H       -2.791262   -4.139727    5.448085
   H       -3.671256   -6.350530   -0.274196
   H       -1.633697   -6.892300   -0.860143
   H       -2.054877   -3.534316   -5.984848
   H       -1.093966   -1.892013   -7.060572
   H        3.387865   -5.224987   -3.642191
   H        4.529866   -5.537239   -1.802027
   H        3.637486   -3.857884    4.799201
81
NiAg20_T_IIIa_Se
 Ag       -0.000034    0.000068   -0.041361
 Ag       -0.590133    1.611781   -2.292641
 Ag        0.889373   -2.608552   -0.678069
 Ag        1.687868   -0.293047   -2.295046
 Ag       -2.704708    0.534564   -0.674326
 Ag       -1.100874   -1.313404   -2.294502
 Ag        1.814643    2.075476   -0.675037
 Ag        0.471343   -1.613149    2.202876
 Ag       -0.941775    2.605143    0.425618
 Ag       -1.630105    0.397157    2.205115
 Ag        2.727305   -0.487135    0.422132
 Ag        1.161458    1.211673    2.204634
 Ag       -1.785244   -2.118638    0.422733
 Ni       -0.002135    0.003329   -4.551396
 Se       -0.019685    2.316657   -4.787624
 Se        2.009423   -1.138128   -4.790632
 Se       -1.997018   -1.167752   -4.789125
 Ag       -2.906333    3.371422   -1.629946
 Se       -3.780776    2.258830   -3.849707
 Se       -1.154547    5.385190   -1.735482
 Se       -4.575622    3.365322    0.477378
 Se       -0.066782   -4.397774   -3.856490
 Ag       -1.466706   -4.200555   -1.636227
 Se        5.240832   -1.691147   -1.741655
 Ag        4.371372    0.832218   -1.634803
 Ag        2.874745   -3.325963    1.523557
 Se        2.801524   -4.532624   -0.811855
 P       -2.169934    2.905643   -5.174364
 P       -1.452072    6.121004    0.282813
 Se       -1.050172    4.811934    2.041932
 Se       -5.326993   -0.159179   -0.805119
 P       -5.973862    1.923434   -0.346029
 P       -4.573967   -4.319680    0.278988
 Se       -4.087074   -3.691969   -1.739001
 Ag       -4.315868   -0.827614    1.528607
 P        3.594400    0.429732   -5.178414
 Se        3.842296    2.147020   -3.852854
 Se        2.525032    4.693409   -0.804657
 P        4.652662    4.212091   -0.348258
 Ag        1.442617    4.150352    1.529607
 P        6.028099   -1.801191    0.276108
 Se        4.694084   -1.497462    2.036096
 P       -1.430797   -3.323269   -5.180223
 P        1.322117   -6.135401   -0.354826
 Se       -3.641357   -3.317628    2.038487
 P        2.023997   -2.975607    5.141183
 Se        1.111175   -3.978732    3.369009
 Se        2.497876   -0.860331    5.111765
 Ag        0.001849   -0.003300    4.629140
 Se        5.203287    2.279302    0.472041
 Se       -0.626369   -5.647298    0.467921
 Se       -1.987705   -1.736644    5.112290
 P       -3.582440   -0.268407    5.145231
 Se       -3.996926    1.025186    3.374514
 Se       -0.504723    2.585584    5.115226
 P        1.564018    3.233039    5.145846
 Se        2.889617    2.946768    3.373477
  H       -2.776902    6.599012    0.473836
  H       -0.712534    7.323323    0.446096
  H       -2.190638    4.318936   -5.353202
  H       -2.523993    2.479972   -6.483787
  H       -6.565656    2.401797   -1.546171
  H       -7.111149    1.856730    0.503233
  H       -3.435817    0.633936    6.233641
  H       -4.792383   -0.920185    5.505689
  H        1.604702    4.606527    5.507225
  H       -4.323910   -5.705877    0.468846
  H       -5.984929   -4.282156    0.443105
  H        1.205207   -6.886392   -1.555531
  H        1.948505   -7.087125    0.494271
  H       -2.643883   -4.047747   -5.362846
  H       -0.883083   -3.413498   -6.489021
  H        1.169254   -3.301874    6.228952
  H        3.193519   -3.697972    5.500505
  H        6.701706   -3.041775    0.438459
  H        7.103133   -0.891233    0.466909
  H        4.828274   -0.259115   -5.359735
  H        3.400816    0.950315   -6.487089
  H        5.361656    4.487275   -1.548698
  H        5.164175    5.229164    0.502051
  H        2.273739    2.654344    6.232914
81
NiAg20_T_IIIb_Se
  Ag           0.000210   -0.000388   -0.076609
  Ag          -0.938691    1.394823    2.159859
  Ag          -1.521795    2.326512   -0.664015
  Ag          -2.770247   -0.181851    0.366927
  Ag          -0.737426   -1.510235    2.161093
  Ag           1.678206    0.116797    2.159540
  Ag           1.227587    2.490381    0.364761
  Ag          -1.720088   -0.159125   -2.306638
  Ag          -1.254242   -2.481702   -0.662163
  Ag           1.543496   -2.308458    0.366364
  Ag           2.775989    0.154283   -0.664766
  Ag           0.722132    1.566980   -2.308366
  Ag           0.996590   -1.411445   -2.307206
  Ag          -0.500676    4.475516    1.694849
  Ag          -4.034467   -1.934167   -1.729887
  Ag           0.001948    0.001507    4.565590
  Ag           4.127271   -1.803497    1.695212
  Ni           -0.001736   -0.002236   -4.532664
  Ag           0.341689    4.459069   -1.734746
  Ag           3.691693   -2.526565   -1.732199
  Ag          -3.627419   -2.669206    1.699563
  P           0.715558    3.463592   -5.255530
  P           2.640978   -2.357243   -5.253135
  P          -3.362375   -1.115117   -5.251061
  P          -3.336172   -5.497052   -0.699219
  P           6.429558   -0.137481   -0.702594
  P          -3.094615    5.636879   -0.701815
  P          -6.223067   -0.195341    0.658189
  P           3.282287   -5.290681    0.659852
  P           2.940950    5.486702    0.655712
  P          -1.163559    3.346681    5.158086
  P           3.482203   -0.659339    5.157494
  P          -2.312816   -2.679897    5.161167
  Se           1.751178    1.515777   -4.765020
  Se          -0.924563    4.209205   -4.021775
  Se           0.436377   -2.279668   -4.762544
  Se           4.106608   -1.307416   -4.020984
  Se          -2.193293    0.756274   -4.763316
  Se          -3.185420   -2.907575   -4.016524
  Se          -1.205112   -5.101354   -0.559756
  Se          -4.893937   -4.005769   -0.173294
  Se           5.018999    1.508916   -0.569501
  Se           5.917007   -2.232646   -0.178106
  Se          -1.023218    6.239709   -0.178974
  Se          -3.815925    3.592580   -0.566443
  Se          -5.545082    0.223597   -1.368003
  Se          -4.741998   -0.330189    2.309017
  Se           2.579896   -4.913881   -1.366376
  Se           2.660871   -3.938300    2.309838
  Se           2.965334    4.688316   -1.369916
  Se           2.082230    4.273237    2.307180
  Se           0.816142    2.480153    5.241035
  Se          -2.323544    3.418063    3.256436
  Se           1.742415   -1.941051    5.243170
  Se           4.123494    0.306162    3.253924
  Se          -2.550312   -0.532021    5.245579
  Se          -1.798568   -3.720090    3.258307
   H           7.594273    0.186771    0.044890
   H           6.982232   -0.221476   -2.009219
   H           4.277771    5.794211    1.026134
   H           4.603400   -1.367254    5.667806
   H           3.387972    0.401876    6.098428
   H          -1.109760    4.672058    5.667114
   H          -2.034066    2.735635    6.101067
   H          -1.347359   -3.129671    6.102435
   H          -3.487330   -3.295075    5.671742
   H          -7.158085    0.808399    1.028468
   H          -7.055263   -1.347873    0.694561
   H          -3.054266   -1.507608   -6.582294
   H          -4.728124   -0.741116   -5.408371
   H          -3.682977   -5.928647   -2.008163
   H          -3.640299   -6.670055    0.043734
   H           2.999346   -3.727222   -5.410149
   H           2.825241   -1.894908   -6.584848
   H           0.221135    3.391093   -6.586481
   H           4.696343   -5.436990    0.695685
   H           2.879088   -6.601516    1.031339
   H           1.722780    4.458592   -5.414820
   H           2.359793    6.784116    0.690385
   H          -3.298686    6.156544   -2.008770
   H          -3.956834    6.484457    0.045581
81
NiAg20_C3_I_Se
 Ni         0.000000    0.000000    0.003459
 Ag        -1.651372   -0.202551   -2.176696
 Ag        -2.696174   -0.304824    0.515629
 Ag        -1.608474    2.140619   -0.496939
 Ag         0.650272    1.531405   -2.176696
 Ag         1.001100   -1.328855   -2.176696
 Ag        -1.049593   -2.463289   -0.496939
 Ag        -1.014899    1.353282    2.162280
 Ag         1.084102    2.487367    0.515629
 Ag         2.658067    0.322670   -0.496939
 Ag         1.612072   -2.182543    0.515629
 Ag        -0.664528   -1.555569    2.162280
 Ag         1.679426    0.202287    2.162280
 Ag        -3.699300   -2.544517   -1.711243
 Ag        -0.980674    4.300296    1.640304
 Ag         0.000000    0.000000   -4.633658
 Ag         4.053266   -1.931430   -1.711243
 Ag         0.000000    0.000000    4.663241
 Ag        -3.233829   -2.999437    1.640304
 Ag         4.214503   -1.300859    1.640304
 Ag        -0.353966    4.475946   -1.711243
 P        -2.413127   -2.694415    5.122331
 P         3.539996   -0.742622    5.122331
 P        -1.126868    3.437037    5.122331
 P         2.195540    6.060053    0.294993
 P         4.150390   -4.931420    0.294993
 P        -6.345930   -1.128633    0.294993
 P        -3.872401    4.889141   -0.463049
 P         6.170320    0.909027   -0.463049
 P        -2.297920   -5.798168   -0.463049
 P        -3.128634   -1.597028   -5.227906
 P         2.947384   -1.910963   -5.227906
 P         0.181250    3.507991   -5.227906
 Se        -0.234804   -2.621397    4.655285
 Se        -3.832310   -1.649290    3.847885
 Se         2.387598    1.107352    4.655285
 Se         3.344482   -2.494233    3.847885
 Se        -2.152794    1.514045    4.655285
 Se         0.487828    4.143523    3.847885
 Se         3.101221    4.169212    0.849909
 Se        -0.000000    6.333757    0.106863
 Se         2.060033   -4.770342    0.849909
 Se         5.485194   -3.166878    0.106863
 Se        -5.485194   -3.166878    0.106863
 Se        -5.161254    0.601130    0.849909
 Se        -3.614557    4.153833    1.569188
 Se        -2.918815    3.848727   -2.180001
 Se         5.404604    1.053381    1.569188
 Se         4.792503    0.603404   -2.180001
 Se        -1.790047   -5.207215    1.569188
 Se        -1.873688   -4.452131   -2.180001
 Se        -1.111944   -2.381990   -5.154661
 Se        -4.020179   -0.594064   -3.459693
 Se         2.618836    0.228023   -5.154661
 Se         2.524564   -3.184545   -3.459693
 Se        -1.506891    2.153967   -5.154661
 Se         1.495615    3.778609   -3.459693
  H         4.301896   -5.650673   -0.921576
  H         4.814129   -5.813878    1.191027
  H        -1.631419   -7.021319   -0.742204
  H         4.287261   -2.160084   -5.629305
  H         2.230395   -2.512972   -6.297193
  H        -4.014318   -2.632835   -5.629305
  H        -3.291495   -0.675093   -6.297193
  H         1.061100    3.188065   -6.297193
  H        -0.272943    4.792919   -5.629305
  H        -5.264932    4.923510   -0.742204
  H        -3.558768    6.273466   -0.548787
  H        -0.665265    3.384079    6.465541
  H        -2.159801    4.406459    5.242034
  H         2.627901    7.076097    1.191027
  H         2.742678    6.550888   -0.921576
  H         4.896006   -0.332787    5.242034
  H         3.263330   -1.115903    6.465541
  H        -2.598066   -2.268175    6.465541
  H         7.212365   -0.054749   -0.548787
  H         6.896350    2.097810   -0.742204
  H        -2.736205   -4.073672    5.242034
  H        -3.653597   -6.218717   -0.548787
  H        -7.442030   -1.262219    1.191027
  H        -7.044574   -0.900215   -0.921576
81
NiAg20_C3_IIb_Se
 Ag         0.037746    0.022109   -0.008628
 Ni        -1.264283    0.329742    2.269208
 Ag        -1.922791    2.090767    0.211376
 Ag        -2.683140   -0.697117    0.101007
 Ag        -0.673681   -2.259941    1.469173
 Ag         1.368497   -0.457641    2.428930
 Ag         0.682588    2.204814    1.615513
 Ag        -1.549032    0.521711   -2.254418
 Ag        -0.690558   -2.205588   -1.550719
 Ag         1.907954   -2.029665   -0.134115
 Ag         2.719350    0.785971    0.017577
 Ag         0.641748    2.469467   -1.244324
 Ag         1.444396   -0.348060   -2.427125
 Ag        -1.566778    3.211324    3.023439
 Ag        -3.321667   -1.809788   -2.778636
 Ag        -0.536675   -1.694522    4.263711
 Ag         4.273734   -1.713980    1.575131
 Ag         0.385583    1.847929   -4.212958
 Ag        -0.546804    4.723948    0.267923
 Ag         4.229417   -0.986701   -1.810645
 Ag        -3.143467   -3.584847    0.034669
 P        0.327206    5.378995   -3.210227
 P        3.605372    0.353498   -5.165873
 P       -2.652536    0.349028   -5.618319
 P       -1.935142   -5.480019   -2.747557
 P        6.348508    1.124342    0.720451
 P       -4.308916    4.687792    1.228347
 P       -6.149543   -1.438550   -0.564912
 P        4.339612   -4.524686   -0.899672
 P        1.601624    5.296444    3.123850
 P       -2.311827    0.716691    5.630285
 P        2.977475   -2.230265    5.011978
 P       -2.243735   -4.820697    3.433001
 Se        1.890457    3.786900   -3.276015
 Se       -1.553657    5.010537   -2.176820
 Se        1.486222   -0.347659   -5.152934
 Se        4.502746    1.171259   -3.366046
 Se       -2.228332    2.121907   -4.325746
 Se       -1.927536   -1.617589   -5.047907
 Se       -0.024604   -4.446516   -2.757584
 Se       -3.861263   -4.454391   -2.351060
 Se        4.635328    2.457903    0.649205
 Se        6.263122   -0.979004    0.026019
 Se       -2.436127    5.510495    2.091943
 Se       -4.318579    3.115757   -0.263559
 Se       -5.398568   -0.275085   -2.240974
 Se       -4.866209   -1.905236    1.189563
 Se        3.949689   -3.459345   -2.748703
 Se        3.212849   -4.089384    0.981503
 Se        1.899911    5.426867    0.969639
 Se        0.930898    3.405590    4.064718
 Se       -0.226609    0.305093    6.022758
 Se       -3.040687    1.094894    3.523053
 Se        1.475303   -3.567452    4.227031
 Se        3.671097   -0.486572    3.814495
 Se       -2.933882   -2.966163    4.289819
 Se       -1.304948   -4.885965    1.413218
  H        6.889142    1.077183    2.034014
  H        7.439324    1.712017    0.022696
  H        2.826194    5.653882    3.748948
  H        4.127668   -2.971644    5.395737
  H        2.585387   -1.676530    6.260892
  H       -2.760278    1.802871    6.435102
  H       -3.144486   -0.325281    6.127088
  H       -1.308119   -5.473855    4.280570
  H       -3.308587   -5.760790    3.434704
  H       -7.291363   -0.770755   -0.046895
  H       -6.743232   -2.649896   -1.014185
  H       -2.205454    0.645647   -6.934421
  H       -4.060363    0.350545   -5.814588
  H       -2.101660   -6.154264   -3.988117
  H       -1.903654   -6.588931   -1.859162
  H        4.358932   -0.738651   -5.675813
  H        3.761801    1.291085   -6.222689
  H        0.051237    5.786751   -4.543606
  H        5.723192   -4.502717   -0.572694
  H        4.156882   -5.912063   -1.143765
  H        0.983820    6.538539   -2.715462
  H        0.764058    6.351138    3.580216
  H       -5.033001    5.807621    0.735279
  H       -5.115772    4.335189    2.343791
81
NiAg20_C3_IIIb_Se
  Ag          -0.000855    0.000053    0.056263
   Ag          -1.007890   -1.363352    2.366485
   Ag          -1.616935   -2.249986   -0.421023
   Ag           1.117973   -2.495865    0.592339
   Ag           1.658793   -0.182779    2.385796
   Ag          -0.698920    1.534351    2.373310
   Ag          -2.726812    0.275208    0.570725
   Ag           0.726930   -1.575884   -2.152542
   Ag           2.760607   -0.275742   -0.388656
   Ag           1.594442    2.219018    0.602179
   Ag          -1.137341    2.528019   -0.410765
   Ag          -1.710751    0.173984   -2.165954
   Ag           1.023469    1.410792   -2.146317
   Ag          -4.018622   -2.081211    1.721469
   Ag           3.295367   -2.960887   -1.582601
   Ni           -0.027928   -0.007517    4.578325
   Ag           0.196305    4.511398    1.756971
   Ag           0.028340    0.005412   -4.611816
   Ag          -4.201434   -1.358230   -1.626165
   Ag           0.934292    4.328874   -1.587593
   Ag           3.794253   -2.435899    1.765374
   P          -3.507739   -0.744402   -5.127117
   P           1.149294    3.447685   -5.093226
   P           2.453700   -2.681449   -5.092242
   P           6.381934   -1.009275   -0.288935
   P          -2.311384    6.032904   -0.335418
   P          -4.067968   -5.016475   -0.360021
   P           2.438968   -5.738887    0.616222
   P           3.746286    4.981049    0.641048
   P          -6.192311    0.754356    0.581725
   P          -2.905980   -1.998511    5.166637
   P          -0.314568    3.475440    5.190187
   P           3.127931   -1.507046    5.202358
   Se          -2.372208    1.113872   -4.675059
   Se          -3.290390   -2.489210   -3.838933
   Se           2.188206    1.532752   -4.645385
   Se          -0.481869    4.122249   -3.815005
   Se           0.272103   -2.627546   -4.663678
   Se           3.841095   -1.612698   -3.794785
   Se           5.166798    0.697848   -0.855059
   Se           5.558295   -3.061020   -0.078883
   Se          -3.181459    4.122933   -0.889584
   Se          -0.124599    6.341953   -0.099971
   Se          -5.431611   -3.276945   -0.143771
   Se          -1.976663   -4.816481   -0.905962
   Se           1.872582   -5.171718   -1.414206
   Se           2.015097   -4.380552    2.327549
   Se           3.558423    4.201852   -1.389498
   Se           2.762787    3.940727    2.345202
   Se          -5.402224    0.978932   -1.441213
   Se          -4.816154    0.427368    2.299849
   Se          -2.329670    0.123704    4.937687
   Se          -2.554693   -3.382456    3.465244
   Se           1.235713    1.916248    4.960775
   Se          -1.674922    3.878006    3.481007
   Se           1.003964   -2.066876    4.951618
   Se           4.170088   -0.514371    3.510678
    H          -2.890305    6.527391    0.864630
    H          -2.742899    7.030130   -1.252487
    H          -6.948015    1.920807    0.876478
    H           0.260960    4.706275    5.619554
    H          -1.173121    3.189222    6.287298
    H          -4.264228   -2.114995    5.581524
    H          -2.240555   -2.595071    6.272962
    H           3.300899   -0.630780    6.309108
    H           3.902348   -2.625162    5.627329
    H           1.803649   -6.975891    0.907335
    H           3.804108   -6.134333    0.666025
    H           2.667663   -2.254456   -6.430839
    H           2.799198   -4.055942   -5.200897
    H           7.476973   -1.124884   -1.188441
    H           7.078175   -0.759820    0.924613
    H           2.168230    4.433319   -5.197247
    H           0.684751    3.413247   -6.435962
    H          -3.232039   -1.135234   -6.465455
    H           3.408200    6.361762    0.683763
    H           5.132222    5.047759    0.946360
    H          -4.869331   -0.354235   -5.246737
    H          -7.218084   -0.230146    0.614448
    H          -4.709897   -5.896332   -1.274022
    H          -4.211502   -5.756394    0.844802
81
NiAg20_C3_IIId_Se
 Ag         0.000210   -0.000388   -0.076609
 Ag        -0.938691    1.394823    2.159859
 Ag        -1.521795    2.326512   -0.664015
 Ag        -2.770247   -0.181851    0.366927
 Ag        -0.737426   -1.510235    2.161093
 Ag         1.678206    0.116797    2.159540
 Ag         1.227587    2.490381    0.364761
 Ag        -1.720088   -0.159125   -2.306638
 Ag        -1.254242   -2.481702   -0.662163
 Ag         1.543496   -2.308458    0.366364
 Ag         2.775989    0.154283   -0.664766
 Ag         0.722132    1.566980   -2.308366
 Ag         0.996590   -1.411445   -2.307206
 Ag        -0.500676    4.475516    1.694849
 Ag        -4.034467   -1.934167   -1.729887
 Ag         0.001948    0.001507    4.565590
 Ag         4.127271   -1.803497    1.695212
 Ni        -0.001736   -0.002236   -4.532664
 Ag         0.341689    4.459069   -1.734746
 Ag         3.691693   -2.526565   -1.732199
 Ag        -3.627419   -2.669206    1.699563
 P         0.715558    3.463592   -5.255530
 P         2.640978   -2.357243   -5.253135
 P        -3.362375   -1.115117   -5.251061
 P        -3.336172   -5.497052   -0.699219
 P         6.429558   -0.137481   -0.702594
 P        -3.094615    5.636879   -0.701815
 P        -6.223067   -0.195341    0.658189
 P         3.282287   -5.290681    0.659852
 P         2.940950    5.486702    0.655712
 P        -1.163559    3.346681    5.158086
 P         3.482203   -0.659339    5.157494
 P        -2.312816   -2.679897    5.161167
 Se         1.751178    1.515777   -4.765020
 Se        -0.924563    4.209205   -4.021775
 Se         0.436377   -2.279668   -4.762544
 Se         4.106608   -1.307416   -4.020984
 Se        -2.193293    0.756274   -4.763316
 Se        -3.185420   -2.907575   -4.016524
 Se        -1.205112   -5.101354   -0.559756
 Se        -4.893937   -4.005769   -0.173294
 Se         5.018999    1.508916   -0.569501
 Se         5.917007   -2.232646   -0.178106
 Se        -1.023218    6.239709   -0.178974
 Se        -3.815925    3.592580   -0.566443
 Se        -5.545082    0.223597   -1.368003
 Se        -4.741998   -0.330189    2.309017
 Se         2.579896   -4.913881   -1.366376
 Se         2.660871   -3.938300    2.309838
 Se         2.965334    4.688316   -1.369916
 Se         2.082230    4.273237    2.307180
 Se         0.816142    2.480153    5.241035
 Se        -2.323544    3.418063    3.256436
 Se         1.742415   -1.941051    5.243170
 Se         4.123494    0.306162    3.253924
 Se        -2.550312   -0.532021    5.245579
 Se        -1.798568   -3.720090    3.258307
  H         7.594273    0.186771    0.044890
  H         6.982232   -0.221476   -2.009219
  H         4.277771    5.794211    1.026134
  H         4.603400   -1.367254    5.667806
  H         3.387972    0.401876    6.098428
  H        -1.109760    4.672058    5.667114
  H        -2.034066    2.735635    6.101067
  H        -1.347359   -3.129671    6.102435
  H        -3.487330   -3.295075    5.671742
  H        -7.158085    0.808399    1.028468
  H        -7.055263   -1.347873    0.694561
  H        -3.054266   -1.507608   -6.582294
  H        -4.728124   -0.741116   -5.408371
  H        -3.682977   -5.928647   -2.008163
  H        -3.640299   -6.670055    0.043734
  H         2.999346   -3.727222   -5.410149
  H         2.825241   -1.894908   -6.584848
  H         0.221135    3.391093   -6.586481
  H         4.696343   -5.436990    0.695685
  H         2.879088   -6.601516    1.031339
  H         1.722780    4.458592   -5.414820
  H         2.359793    6.784116    0.690385
  H        -3.298686    6.156544   -2.008770
  H        -3.956834    6.484457    0.045581
81
NiAg20_C3_IIa_Se
  Ag         -0.004805   -0.035172    0.020759
  Ag          0.608228    2.072493   -1.790504
  Ag          2.393055    1.384653    0.425119
  Ni          1.895231   -0.367993   -1.720748
  Ag         -0.668087   -0.333633   -2.729337
  Ag         -2.159902    1.450552   -0.955508
  Ag         -0.288162    2.531411    1.085516
  Ag          2.314755   -1.473126    0.745375
  Ag          0.404181   -2.572459   -1.177616
  Ag         -2.309191   -1.496345   -0.521586
  Ag         -2.133239    0.330977    1.853087
  Ag          0.696444    0.374135    2.688864
  Ag         -0.593952   -2.212410    1.637160
  Ag          1.492505    4.547483   -0.002140
  Ag          3.254151   -3.051767   -1.522933
  Ag         -1.645254    2.277083   -3.736469
  Ag         -4.782974   -0.054693    0.025762
  Ag          1.654418   -2.338706    3.658439
  Ag          2.056355    2.978145    2.950560
  Ag         -3.486217   -2.223416    2.214005
  Ag          1.668733   -1.956713   -3.917497
  P          2.618821    0.593435    5.651482
  P         -1.456789   -4.122042    4.546663
  P          4.239776   -4.183565    1.812575
  P          0.786480   -5.340906   -3.586428
  P         -5.429490    0.928806    3.475206
  P          4.986458    4.016066    0.643231
  P          5.225238   -0.564523   -3.065142
  P         -5.021490   -3.716540   -0.751281
  P         -0.601670    5.486714    2.947400
  P          0.119369    5.380788   -3.302246
  P         -5.122543    2.304832   -2.812950
  P         -0.510812    0.049691   -6.341343
  Se          0.701566   -0.483533    5.260229
  Se          3.833159    1.297234    3.989857
  Se          0.147465   -4.394465    3.008381
  Se         -2.527251   -2.246479    4.718335
  Se          4.080329   -2.141083    2.703619
  Se          2.724655   -4.874092    0.417469
  Se         -0.475714   -4.947790   -1.852944
  Se          2.751276   -4.376127   -3.910265
  Se         -3.478096    1.868425    3.550238
  Se         -5.869169   -0.884788    2.264141
  Se          3.373204    5.056517    1.758835
  Se          4.985382    1.869732    0.347938
  Se          5.632993   -1.856588   -1.381153
  Se          3.158967    0.270270   -3.503438
  Se         -3.610405   -4.430650    0.741490
  Se         -4.591365   -1.881181   -1.936617
  Se         -0.105435    3.814978    4.250363
  Se         -1.007766    5.153107    0.785725
  Se         -1.861049    4.747281   -2.700080
  Se          1.926224    4.302945   -2.587944
  Se         -3.977488    1.003020   -4.110178
  Se         -4.624411    2.495310   -0.653541
  Se          0.253100    1.923493   -5.568959
  Se         -0.774660   -1.726095   -5.040107
   H         -6.424466    1.875946    3.110077
   H         -5.867130    0.603190    4.788274
   H         -1.751921    6.128491    3.479478
   H         -6.497247    1.959183   -2.906689
   H         -5.147026    3.637677   -3.305730
   H          0.281455    6.755910   -2.985121
   H          0.250856    5.413376   -4.716912
   H         -1.770176    0.223982   -6.976225
   H          0.290478   -0.342680   -7.446834
   H          6.082259    0.568880   -3.007333
   H          5.669736   -1.145493   -4.287468
   H          4.379330   -5.124551    2.869015
   H          5.541645   -4.239273    1.243404
   H          1.016233   -6.742022   -3.653636
   H          0.049902   -5.147500   -4.786720
   H         -2.345323   -5.214586    4.352932
   H         -0.904289   -4.458849    5.811808
   H          3.419327   -0.221043    6.497472
   H         -6.331655   -3.602183   -0.210286
   H         -5.224604   -4.757683   -1.696149
   H          2.284179    1.645361    6.547312
   H          0.355343    6.531511    3.069374
   H          6.201059    4.400210    1.274781
   H          5.108935    4.714522   -0.588554
81
NiAg20_C3_IIIa_Se
  Ag          0.000114    0.000173   -0.076255
  Ag          0.062224    1.679969    2.160877
  Ag          0.144388    2.776975   -0.663300
  Ag         -2.344392    1.487243    0.364281
  Ag         -1.488996   -0.784714    2.159050
  Ag          1.421369   -0.895760    2.161560
  Ag          2.459670    1.286550    0.368444
  Ag         -1.479740    0.887565   -2.308452
  Ag         -2.475898   -1.263732   -0.666484
  Ag         -0.115910   -2.773500    0.365523
  Ag          2.333491   -1.512600   -0.662525
  Ag          1.510876    0.840130   -2.305949
  Ag         -0.025136   -1.726226   -2.307758
  Ag          2.234979    3.909311    1.699318
  Ag         -4.396347    0.818246   -1.735523
  Ag         -0.003857   -0.000912    4.565847
  Ag          2.266290   -3.891391    1.697555
  Ni          0.003627    0.000983   -4.532734
  Ag          2.908978    3.399741   -1.729455
  Ag          1.491943   -4.217764   -1.731868
  Ag         -4.505187   -0.018026    1.693008
  P          2.626190    2.377498   -5.251389
  P          0.751007   -3.457990   -5.254288
  P         -3.365076    1.083087   -5.256705
  P         -5.935395   -2.473082   -0.706226
  P          5.109593   -3.904515   -0.700515
  P          0.828259    6.376692   -0.702849
  P         -5.141386    3.511277    0.654974
  P         -0.471510   -6.207199    0.657737
  P          5.610435    2.696006    0.663844
  P          1.027152    3.387639    5.160728
  P          2.414694   -2.589170    5.160395
  P         -3.455079   -0.802293    5.155998
  Se          2.314737    0.193450   -4.761606
  Se          1.740447    3.946126   -4.017315
  Se         -0.985055   -2.096663   -4.764704
  Se          2.551079   -3.477328   -4.018372
  Se         -1.318800    1.905981   -4.764792
  Se         -4.282386   -0.467419   -4.022767
  Se         -3.980095   -3.409099   -0.570426
  Se         -6.313883   -0.349597   -0.181948
  Se          4.943461   -1.743244   -0.562995
  Se          3.459684   -5.293457   -0.175012
  Se          2.855209    5.642595   -0.173637
  Se         -0.960828    5.152840   -0.566028
  Se         -4.344767    3.451363   -1.370513
  Se         -4.026428    2.527408    2.306115
  Se         -0.815220   -5.488322   -1.368588
  Se         -0.178305   -4.749021    2.308617
  Se          5.162388    2.037084   -1.362516
  Se          4.199266    2.221306    2.313290
  Se          2.114201    1.519962    5.245406
  Se          0.136672    4.130530    3.257569
  Se          0.253614   -2.596732    5.242405
  Se          3.505438   -2.186603    3.259076
  Se         -2.381234    1.072914    5.241906
  Se         -3.649995   -1.945550    3.252907
   H          6.242586   -4.331770    0.043932
   H          5.503074   -4.296583   -2.008684
   H          6.871246    2.156736    1.035906
   H          2.900870   -3.822945    5.670363
   H          2.963458   -1.677912    6.103172
   H          1.851488    4.425773    5.671991
   H         -0.038232    3.407411    6.101448
   H         -2.941268   -1.734546    6.097960
   H         -4.767179   -0.607188    5.664880
   H         -5.304974    4.873037    1.026097
   H         -6.493207    3.071308    0.689621
   H         -3.343907    0.582585   -6.587183
   H         -4.247062    2.190330   -5.418048
   H         -6.473072   -2.619137   -2.013684
   H         -6.870787   -3.240445    0.039840
   H          0.232907   -4.775323   -5.416028
   H          1.175491   -3.189812   -6.584327
   H          2.183901    2.610576   -6.582246
   H          0.584901   -7.158460    0.693966
   H         -1.569864   -7.029077    1.027900
   H          4.026297    2.587814   -5.410790
   H          5.905170    4.086712    0.699409
   H          0.973079    6.911554   -2.011581
   H          0.630994    7.572591    0.039659
81
NiAg20_C3_IIIc_Se
 Ag        -0.018967   -0.012447    0.077673
 Ag         2.775218    0.120387    0.332589
 Ag         1.105292   -1.183144    2.473080
 Ag         1.339960   -2.421962   -0.227608
 Ag         1.444703   -0.232958   -2.316598
 Ag         1.269055    2.306140   -0.803247
 Ag         1.014899    1.702844    2.105747
 Ag        -1.207273   -2.351044    1.058163
 Ag        -1.045809   -1.744916   -1.905332
 Ag        -1.135957    1.179769   -2.207104
 Ag        -1.418487    2.389679    0.521559
 Ag        -1.417623    0.269922    2.574913
 Ag        -2.797946   -0.057997   -0.193355
 Ag         3.620507    0.895456    3.157970
 Ag        -0.785752   -4.536184   -0.927163
 Ag         3.829935    1.477674   -2.093990
 Ag        -0.864255    4.099870   -2.336814
 Ag        -3.904094   -1.460886    2.204410
 Ni          0.464838    0.454992    4.641471
 Ag        -3.748117    2.525900   -1.321148
 Ag         1.527978   -3.217935   -3.048300
 P        -2.957083   -0.316685    5.504959
 P        -6.305597    0.487383    0.221323
 P        -3.555063   -5.012645    1.375145
 P        -1.606816   -4.117779   -4.699113
 P        -2.779733    5.837449    0.324178
 P         3.139712   -2.206076    5.120318
 P         2.631198   -5.677024   -0.439967
 P        -3.043253    2.417962   -4.891641
 P         1.887168    3.836723    4.519343
 P         6.196746    1.345771    0.564609
 P         2.674202    4.671250   -3.151047
 P         4.172964   -1.145653   -4.552665
 Se        -3.934890    0.645100    3.749235
 Se        -0.972264   -1.273555    5.225942
 Se        -5.162293   -1.398942   -0.118313
 Se        -5.290640    2.308438    0.830969
 Se        -2.662336   -3.672035    2.919297
 Se        -3.428917   -4.483492   -0.733048
 Se        -2.563060   -2.298518   -4.018514
 Se        -0.116221   -5.225017   -3.477604
 Se        -1.597393    4.698721    1.749856
 Se        -3.194322    5.148820   -1.748159
 Se         2.637328   -0.002577    5.377744
 Se         2.482934   -3.276630    3.347747
 Se         0.855291   -5.642543    0.820621
 Se         3.462648   -3.785550   -1.264286
 Se        -4.273477    1.209577   -3.561319
 Se        -0.854794    2.598888   -4.548212
 Se        -0.058206    2.709760    4.607831
 Se         3.183497    3.494632    2.756273
 Se         5.064101    2.991375   -0.277199
 Se         5.172162   -0.401510    1.478374
 Se         2.760428    2.765736   -4.180241
 Se         1.417057    4.935839   -1.334932
 Se         5.039159   -0.861273   -2.584356
 Se         1.978077   -1.281953   -4.800869
  H        -2.250263    7.150528    0.196257
  H        -4.061234    6.138327    0.861660
  H         1.610307    5.230622    4.587502
  H         2.302144    5.680684   -4.079130
  H         3.971070    5.115823   -2.776314
  H         7.101599    1.866965    1.527667
  H         7.101716    0.802321   -0.387405
  H         4.594516   -0.134516   -5.457937
  H         4.759928   -2.296464   -5.144124
  H         3.675608   -6.292077    0.301089
  H         2.488308   -6.609402   -1.504340
  H        -4.918995   -5.237015    1.705904
  H        -3.013369   -6.303927    1.619619
  H        -2.589513   -5.083012   -5.051942
  H        -0.984473   -3.923162   -5.962063
  H        -7.065792    0.695237   -0.961680
  H        -7.343910    0.217882    1.153571
  H        -3.857321   -1.235945    6.118382
  H        -3.591571    3.720726   -5.047046
  H        -3.201876    1.913943   -6.210367
  H        -2.893911    0.687610    6.509769
  H         2.634203    3.670619    5.719771
  H         2.654891   -2.848619    6.294400
  H         4.540753   -2.352754    5.325489
81
PdAg20_T_I_Se
  Pd         0.000000    0.000000    0.000000
  Ag         2.396298   -0.021622    1.436359
  Ag        -1.436359    2.396298    0.021622
  Ag         1.436359    2.396298   -0.021622
  Ag         0.021622   -1.436359    2.396298
  Ag        -0.021622    1.436359    2.396298
  Ag         2.396298    0.021622   -1.436359
  Ag        -2.396298   -0.021622   -1.436359
  Ag         1.436359   -2.396298    0.021622
  Ag        -1.436359   -2.396298   -0.021622
  Ag         0.021622    1.436359   -2.396298
  Ag        -0.021622   -1.436359   -2.396298
  Ag        -2.396298    0.021622    1.436359
  Ag         2.707048    2.707048    2.707048
  Se        4.735775    1.059074    2.341644
  Se        2.341644    4.735775    1.059074
  Se        1.059074    2.341644    4.735775
  Ag         2.696207   -2.696207    2.696207
  Se        2.846165   -1.117722    4.847632
  Se        4.847632   -2.846165    1.117722
  Se        1.117722   -4.847632    2.846165
  Se       -1.117722    4.847632    2.846165
  Ag        -2.696207    2.696207    2.696207
  Se        1.117722    4.847632   -2.846165
  Ag         2.696207    2.696207   -2.696207
  Ag        -2.707048    2.707048   -2.707048
  Se       -2.341644    4.735775   -1.059074
  P        4.657115   -0.081362    4.250203
  P        4.250203   -4.657115    0.081362
  Se        2.341644   -4.735775   -1.059074
  Se       -1.059074   -2.341644    4.735775
  P        0.081362   -4.250203    4.657115
  P       -4.657115    0.081362    4.250203
  Se       -2.846165    1.117722    4.847632
  Ag        -2.707048   -2.707048    2.707048
  P        4.250203    4.657115   -0.081362
  Se        4.847632    2.846165   -1.117722
  Se        4.735775   -1.059074   -2.341644
  P        4.657115    0.081362   -4.250203
  Ag         2.707048   -2.707048   -2.707048
  P        0.081362    4.250203   -4.657115
  Se       -1.059074    2.341644   -4.735775
  P       -0.081362    4.250203    4.657115
  P       -4.250203    4.657115    0.081362
  Se       -4.735775   -1.059074    2.341644
  P       -4.657115   -0.081362   -4.250203
  Se       -4.735775    1.059074   -2.341644
  Se       -2.846165   -1.117722   -4.847632
  Ag        -2.696207   -2.696207   -2.696207
  Se        2.846165    1.117722   -4.847632
  Se       -4.847632    2.846165    1.117722
  Se       -4.847632   -2.846165   -1.117722
  P       -4.250203   -4.657115   -0.081362
  Se       -2.341644   -4.735775    1.059074
  Se       -1.117722   -4.847632   -2.846165
  P       -0.081362   -4.250203   -4.657115
  Se        1.059074   -2.341644   -4.735775
   H        4.200898   -5.770686    0.963258
   H        5.306038   -5.052506   -0.783435
   H        5.770686   -0.963258    4.200898
   H        5.052506    0.783435    5.306038
   H        0.963258   -4.200898    5.770686
   H       -0.783435   -5.306038    5.052506
   H       -4.200898   -5.770686   -0.963258
   H       -5.306038   -5.052506    0.783435
   H        0.783435   -5.306038   -5.052506
   H       -5.770686    0.963258    4.200898
   H       -5.052506   -0.783435    5.306038
   H       -4.200898    5.770686    0.963258
   H       -5.306038    5.052506   -0.783435
   H       -0.963258    4.200898    5.770686
   H        0.783435    5.306038    5.052506
   H       -5.770686   -0.963258   -4.200898
   H       -5.052506    0.783435   -5.306038
   H       -0.783435    5.306038   -5.052506
   H        0.963258    4.200898   -5.770686
   H        4.200898    5.770686   -0.963258
   H        5.306038    5.052506    0.783435
   H        5.770686    0.963258   -4.200898
   H        5.052506   -0.783435   -5.306038
   H       -0.963258   -4.200898   -5.770686
81
PdAg20_T_II_Se
 Ag          0.005822    0.005559   -0.017921
 Pd         -2.262237   -0.923594    1.352180
 Ag          1.092120    2.409267    0.957117
 Ag         -0.052305    0.425939    2.772204
 Ag         -2.528891    0.194184   -1.270246
 Ag         -1.811583    1.956113    0.860299
 Ag          0.212767   -2.229905    1.716925
 Ag          2.253393    0.917154   -1.439688
 Ag         -1.236176   -2.379675   -0.876662
 Ag          0.058385   -0.534891   -2.753011
 Ag          2.422773   -0.274800    1.388877
 Ag          1.815484   -1.926479   -0.909354
 Ag         -0.288933    2.286973   -1.616260
 Ag         -2.873919    1.066523    3.475194
 Se        -3.614194   -1.453013    3.428807
 Se        -0.822682    1.815360    4.990821
 Se        -4.111925    2.888913    2.016250
 Ag         -4.150034   -2.163200   -0.543279
 Se        -5.902982   -0.457941    0.522061
 Se        -3.515849   -4.447064    0.719094
 Se        -4.070323   -2.273807   -3.242261
 Se        -0.990014    4.951403    2.769577
 Ag         -0.680643    4.617608    0.141198
 Se         3.242268    0.824293    4.675755
 Ag          1.917259   -1.416874    4.053594
 Ag          4.097403    2.160026    0.613198
 Se         2.984616    3.839310    2.312576
 P        -5.646143   -1.286106    2.508943
 P        -2.788018   -5.542355   -1.003248
 Se        -1.005828   -4.797142   -2.122074
 Se        -4.272669    1.524975   -2.884866
 P        -5.141347   -0.414301   -3.558920
 P        -1.774446    5.056371   -3.307278
 Se        -2.834624    4.778758   -1.434268
 Ag         -1.913369    1.397993   -4.025075
 P        -0.599189    0.010010    6.269600
 Se        -0.307063   -1.960468    5.398610
 Se        -0.086219   -4.851866    2.375579
 P         1.898414   -4.984094    3.376413
 Ag          0.695321   -4.607469   -0.124247
 P         5.101413    0.304426    3.683729
 Se         5.155845   -0.087804    1.491566
 P        -3.151811    4.737737    2.782006
 P         2.719150    5.604240    0.979303
 Se        -0.346164    3.513690   -4.048558
 P         5.613222    1.190685   -2.657826
 Se         4.208211    2.766314   -1.951232
 Se         5.224014   -0.909873   -2.275460
 Ag          2.865733   -1.042452   -3.539405
 Se         3.395211   -3.434750    3.110691
 Se         1.653054    5.435591   -0.903162
 Se         2.279286    0.934168   -5.254131
 P         0.670848   -0.100919   -6.273281
 Se        -1.122408   -0.838959   -5.167124
 Se         1.948396   -3.484140   -4.148416
 P         3.268174   -4.586436   -2.825892
 Se         3.258786   -4.209551   -0.630108
  H        -3.795873   -5.716603   -1.989916
  H        -2.545230   -6.893434   -0.634035
  H        -6.197794   -2.594059    2.599976
  H        -6.499417   -0.588424    3.408210
  H        -6.439236   -0.457636   -2.981093
  H        -5.469239   -0.298328   -4.936362
  H         1.150456   -1.234506   -6.983849
  H         0.218311    0.710817   -7.347500
  H         3.063788   -5.976301   -3.037918
  H        -1.041963    6.274551   -3.317861
  H        -2.725044    5.312226   -4.331649
  H         2.151792    6.609903    1.808050
  H         3.999346    6.164436    0.722650
  H        -3.778324    5.811248    2.093410
  H        -3.615169    4.969383    4.105416
  H         5.779120    1.442924   -4.046433
  H         6.913267    1.502251   -2.175789
  H         6.068859    1.302036    3.981358
  H         5.706106   -0.835951    4.278855
  H         0.440412    0.329134    7.185403
  H        -1.711743   -0.059973    7.150513
  H         1.605534   -5.190589    4.751864
  H         2.486168   -6.233330    3.041411
  H         4.627024   -4.455848   -3.221411
81
PdAg20_T_IIIa_Se
  Ag       -0.021043    0.000067    0.000341
  Ag       -2.269536   -1.551891   -0.753420
  Ag       -0.631896    2.482067    1.202890
  Ag       -2.236590    0.092475    1.765219
  Ag       -0.683157   -0.207948   -2.737821
  Ag       -2.275366    1.451737   -0.917858
  Ag       -0.621312   -2.276087    1.561753
  Ag        2.237707    1.547424    0.628613
  Ag        0.447841   -2.475143   -1.248458
  Ag        2.207614   -0.198674   -1.698082
  Ag        0.500393    0.162795    2.758435
  Ag        2.245925   -1.340697    0.977256
  Ag        0.438489    2.314206   -1.529135
  Pd       -4.584470   -0.005581    0.063353
  Se       -4.725245   -2.498694   -0.259549
  Se       -4.692961    0.958847    2.386621
  Se       -4.752894    1.521784   -1.931084
  Ag       -1.619123   -3.010169   -3.279611
  Se       -3.848049   -1.777906   -3.936289
  Se       -1.703187   -5.207866   -1.765250
  Se        0.465457   -2.792027   -4.953679
  Se       -3.794056    4.337151    0.510678
  Ag       -1.595246    4.361843   -0.932593
  Se       -1.611573    1.051804    5.425474
  Ag       -1.516184   -1.357114    4.277545
  Ag        1.606988    2.960904    3.228821
  Se       -0.727040    4.165740    3.329614
  P       -5.138636   -2.719054   -2.442739
  P        0.308803   -5.904225   -2.179906
  Se        2.070253   -4.646178   -1.645095
  Se       -0.841520    0.790514   -5.256692
  P       -0.390151   -1.198660   -6.154994
  P        0.271185    4.836782   -4.029937
  Se       -1.738946    4.150182   -3.590662
  Ag        1.506359    1.337675   -4.208973
  P       -5.055921   -0.827203    3.676595
  Se       -3.742440   -2.573062    3.582388
  Se       -0.734700   -4.958712    1.959396
  P       -0.242752   -4.735529    4.121671
  Ag        1.583820   -4.292737    0.915103
  P        0.415961    1.069150    6.196250
  Se        2.152538    0.927520    4.805011
  P       -5.126223    3.527115   -1.022659
  P       -0.285211    5.933551    2.046241
  Se        2.038645    3.726312   -3.246209
  P        5.205859    2.705702    2.293504
  Se        3.429437    3.817177    1.527790
  Se        5.167768    0.548027    2.509747
  Ag        4.660982    0.005460   -0.064356
  Se        0.602566   -2.886666    4.883776
  Se        0.524766    5.681146    0.047757
  Se        5.106471    1.969810   -1.830720
  P        5.126960    0.704147   -3.591842
  Se        3.356164   -0.538801   -4.136517
  Se        5.124522   -2.500150   -0.892049
  P        5.196159   -3.392590    1.083333
  Se        3.450846   -3.266529    2.467176
   H        0.482642   -6.219250   -3.555014
   H        0.483416   -7.186448   -1.592749
   H       -5.281826   -4.108423   -2.721595
   H       -6.460298   -2.268089   -2.706687
   H       -1.600403   -1.610330   -6.775370
   H        0.436445   -0.992113   -7.292216
   H        6.221580   -0.202226   -3.567301
   H        5.470063    1.499937   -4.717782
   H        5.554751   -4.760913    0.949693
   H        0.467820    6.183165   -3.618933
   H        0.416703    4.968012   -5.437401
   H       -1.488493    6.689050    2.025991
   H        0.566386    6.806630    2.775436
   H       -5.282577    4.464396   -2.083634
   H       -6.436285    3.544176   -0.471944
   H        6.287371    3.126340    1.472716
   H        5.581903    3.279249    3.537850
   H        0.590620    2.221217    7.009629
   H        0.623050    0.038463    7.152881
   H       -5.178730   -0.375897    5.021892
   H       -6.376007   -1.299685    3.444295
   H       -1.434572   -5.083810    4.812541
   H        0.606648   -5.811955    4.494546
   H        6.299596   -2.903921    1.834272
81
PdAg20_T_IIIb_Se
  Ag        0.020647    0.001350   -0.001773
  Ag       -2.365494    1.462832   -0.248431
  Ag        2.073078    0.464940   -1.900650
  Ag        0.390078    2.651589   -0.907990
  Ag       -2.241020   -1.351678   -0.973564
  Ag       -0.736451    0.479203   -2.666913
  Ag       -0.438387    2.066074    1.850432
  Ag        2.407608   -1.481139    0.368357
  Ag       -2.044091   -0.558991    1.818398
  Ag       -0.203291   -2.638086    0.940299
  Ag        2.259033    1.470168    0.928100
  Ag        0.919815   -0.509651    2.627180
  Ag        0.616120   -2.012404   -1.891623
  Ag       -2.033327    3.235286   -2.678199
  Se       -3.752730    3.744911   -0.746447
  Se        0.212525    4.596037   -2.793760
  Se       -2.593972    1.387462   -4.463509
  Ag       -4.632763   -0.311631    0.415148
  Se       -5.381974    0.520225   -2.018973
  Se       -5.038343    1.378065    2.454105
  Se       -4.885151   -2.927369    0.935778
  Se        1.092417    1.839526   -5.344858
  Ag        1.227944   -0.696749   -4.521153
  Se        3.487482    4.608499   -0.218210
  Ag        1.420226    4.302990    1.379073
  Pd         4.556896    0.306820   -0.408308
  Se        4.417084    1.563960   -2.585268
  P       -5.521964    2.625547   -1.517111
  P       -4.841334   -0.099909    4.029098
  Se       -2.964826   -1.282422    4.269415
  Se       -3.455846   -3.146845   -2.611439
  P       -5.070736   -3.562988   -1.129521
  P        0.164380   -4.144661   -4.719317
  Se       -0.844357   -2.274294   -5.164185
  Ag       -1.411469   -4.236689   -1.354043
  P       -0.219577    6.151981   -1.257709
  Se       -0.844413    5.593121    0.745079
  Se       -1.964939    3.138680    3.855792
  P       -0.202620    4.253989    4.644284
  Ag       -1.222605    0.687166    4.450415
  P        4.987769    3.701541    1.088942
  Se        4.805211    1.577048    1.751448
  P       -0.990182    1.819627   -5.950969
  P        4.770871   -0.015725   -4.123214
  Se        0.845633   -4.608962   -2.648641
  P        5.467754   -2.661428    1.668986
  Se        4.863265   -2.192005   -0.428770
  Se        4.254917   -2.005872    3.366435
  Ag        2.051825   -3.289741    2.721003
  Se        1.798782    3.763587    3.966782
  Se        3.568440   -1.841930   -4.161618
  Se        2.133578   -5.266233    0.927205
  P        0.205099   -6.141494    1.396097
  Se       -1.662348   -4.945274    1.165933
  Se        0.104511   -3.425735    4.561081
  P        0.967152   -1.946008    5.895238
  Se        1.230802    0.167016    5.237265
   H       -5.881933   -1.066191    3.967898
   H       -5.132945    0.521715    5.273012
   H       -6.553413    2.866130   -0.569216
   H       -6.031066    3.326964   -2.642990
   H       -6.258083   -3.056181   -1.724223
   H       -5.340558   -4.957785   -1.151746
   H        0.163860   -6.639525    2.726724
   H        0.054197   -7.347354    0.659573
   H        0.227866   -1.941455    7.108758
   H        1.312676   -4.321270   -5.537400
   H       -0.650674   -5.219111   -5.167050
   H        4.756701    0.609865   -5.402686
   H        6.129813   -0.426064   -4.054625
   H       -1.218252    0.907208   -7.016708
   H       -1.296659    3.051431   -6.589780
   H        5.710828   -4.062498    1.749777
   H        6.779614   -2.161641    1.890512
   H        6.243669    3.875026    0.446739
   H        5.180296    4.505335    2.248907
   H        0.936737    6.977289   -1.228218
   H       -1.176873    7.052199   -1.798434
   H       -0.507667    5.625929    4.432012
   H       -0.237142    4.193869    6.063633
   H        2.245865   -2.352735    6.362704
81
PdAg20_C3_I_Se
 Pd         0.000000    0.000000    0.006653
 Ag        -1.682643   -0.205070   -2.213071
 Ag        -2.742880   -0.302033    0.524235
 Ag        -1.637630    2.187473   -0.504364
 Ag         0.663725    1.559747   -2.213071
 Ag         1.018918   -1.354677   -2.213071
 Ag        -1.075592   -2.511966   -0.504364
 Ag        -1.041962    1.382295    2.197941
 Ag         1.109871    2.526420    0.524235
 Ag         2.713222    0.324493   -0.504364
 Ag         1.633008   -2.224387    0.524235
 Ag        -0.676122   -1.593513    2.197941
 Ag         1.718084    0.211218    2.197941
 Ag        -3.722363   -2.542377   -1.731513
 Ag        -0.979291    4.312177    1.649937
 Ag         0.000000    0.000000   -4.639035
 Ag         4.062945   -1.952473   -1.731513
 Ag         0.000000    0.000000    4.678099
 Ag        -3.244809   -3.004179    1.649937
 Ag         4.224100   -1.307997    1.649937
 Ag        -0.340581    4.494850   -1.731513
 P        -2.418849   -2.704303    5.142216
 P         3.551419   -0.742633    5.142216
 P        -1.132571    3.446936    5.142216
 P         2.196197    6.089761    0.319351
 P         4.175790   -4.946843    0.319351
 P        -6.371987   -1.142918    0.319351
 P        -3.852626    4.952369   -0.466910
 P         6.215191    0.860288   -0.466910
 P        -2.362564   -5.812657   -0.466910
 P        -3.123039   -1.613957   -5.253812
 P         2.959247   -1.897653   -5.253812
 P         0.163792    3.511610   -5.253812
 Se        -0.238427   -2.623610    4.686360
 Se        -3.836949   -1.661475    3.865301
 Se         2.391327    1.105321    4.686360
 Se         3.357354   -2.492157    3.865301
 Se        -2.152899    1.518289    4.686360
 Se         0.479595    4.153632    3.865301
 Se         3.118438    4.204863    0.861979
 Se        -0.000000    6.337304    0.105629
 Se         2.082300   -4.803078    0.861979
 Se         5.488266   -3.168652    0.105629
 Se        -5.488266   -3.168652    0.105629
 Se        -5.200737    0.598215    0.861979
 Se        -3.617141    4.199526    1.561327
 Se        -2.920648    3.898171   -2.186980
 Se         5.445467    1.032774    1.561327
 Se         4.836239    0.580270   -2.186980
 Se        -1.828325   -5.232299    1.561327
 Se        -1.915591   -4.478441   -2.186980
 Se        -1.103235   -2.388750   -5.162033
 Se        -4.037955   -0.609920   -3.497108
 Se         2.620335    0.238946   -5.162033
 Se         2.547184   -3.192012   -3.497108
 Se        -1.517101    2.149804   -5.162033
 Se         1.490772    3.801932   -3.497108
  H         4.341572   -5.685230   -0.883788
  H         4.848766   -5.804055    1.232769
  H        -1.728752   -7.052404   -0.749147
  H         4.299502   -2.136928   -5.659792
  H         2.242856   -2.495210   -6.325915
  H        -4.000385   -2.655014   -5.659792
  H        -3.282343   -0.694765   -6.325915
  H         1.039487    3.189975   -6.325915
  H        -0.299117    4.791942   -5.659792
  H        -5.243185    5.023345   -0.749147
  H        -3.504275    6.328883   -0.544154
  H        -0.671093    3.403030    6.485801
  H        -2.169912    4.412172    5.256578
  H         2.602075    7.101182    1.232769
  H         2.752767    6.602527   -0.883788
  H         4.906009   -0.326887    5.256578
  H         3.282657   -1.120331    6.485801
  H        -2.611564   -2.282699    6.485801
  H         7.233111   -0.129650   -0.544154
  H         6.971937    2.029059   -0.749147
  H        -2.736097   -4.085285    5.256578
  H        -3.728836   -6.199233   -0.544154
  H        -7.450842   -1.297128    1.232769
  H        -7.094339   -0.917297   -0.883788
81
PdAg20_C3_IIb_Se
 Ag         0.012614   -0.022903    0.050027
 Pd        -1.896757   -0.310545   -1.977238
 Ag        -2.729528    0.340238    0.719183
 Ag        -1.267163    2.290128   -0.892475
 Ag         0.659861    0.860832   -2.564889
 Ag         0.417316   -1.964738   -1.957703
 Ag        -1.602319   -2.318011    0.110431
 Ag        -0.572917    1.995072    1.902709
 Ag         1.586515    2.301858   -0.076452
 Ag         2.666423   -0.390930   -0.718089
 Ag         1.255510   -2.365433    0.944995
 Ag        -0.807212   -1.015869    2.549159
 Ag         1.994290    0.262122    2.014695
 Ag        -4.246240   -1.827419   -0.918892
 Ag         0.014763    4.632513    0.734123
 Ag        -0.570562   -0.895070   -4.542427
 Ag         3.439765   -3.100077   -1.536922
 Ag         0.464601    0.866538    4.553875
 Ag        -3.612461   -1.967648    2.408012
 Ag         4.080839   -1.762094    1.604121
 Ag         0.403284    4.048374   -2.537415
 P       -2.283653   -1.262471    5.737547
 P        3.937335   -0.306327    4.948502
 P       -0.071656    4.493822    4.368068
 P        3.424746    5.350883   -1.098108
 P        3.251015   -5.440986    1.345830
 P       -6.363462    0.368959    0.962408
 P       -2.806748    5.536191   -1.326561
 P        6.189114   -0.567872   -1.103544
 P       -3.613721   -5.169442    0.710895
 P       -3.984571   -1.498160   -4.601597
 P        1.752173   -3.613919   -4.794921
 P        0.604074    2.314477   -5.810200
 Se       -0.164953   -1.617673    5.144212
 Se       -3.622046   -0.198030    4.388359
 Se        2.978459    1.563710    4.200207
 Se        3.374709   -2.241391    4.142897
 Se       -1.409449    2.706235    4.390174
 Se        1.548542    4.636655    2.929685
 Se        3.969114    3.395350   -0.319704
 Se        1.335064    6.092941   -1.164398
 Se        1.135531   -4.955447    1.314979
 Se        4.805923   -4.130614    0.462768
 Se       -5.983346   -1.815866    1.061559
 Se       -4.815783    1.839056    1.331533
 Se       -2.551077    5.252205    0.812040
 Se       -2.250709    3.954864   -2.791201
 Se        5.771364    0.166781    0.897994
 Se        4.558105   -0.915415   -2.583120
 Se       -2.738581   -4.455716    2.574446
 Se       -3.049802   -4.239691   -1.219095
 Se       -2.338631   -2.903953   -4.654474
 Se       -4.226191   -0.077930   -2.896853
 Se        1.968119   -1.507318   -5.235029
 Se        1.443794   -4.324397   -2.705551
 Se       -1.370910    1.506484   -5.482420
 Se        1.992739    2.630370   -4.097883
  H        3.438004   -6.730565    0.778173
  H        3.696474   -5.682450    2.673967
  H       -3.326119   -6.557004    0.607005
  H        2.866908   -4.320579   -5.321896
  H        0.690868   -4.192483   -5.542614
  H       -5.208453   -2.204350   -4.768469
  H       -3.997754   -0.681543   -5.765738
  H        1.346815    1.538196   -6.740932
  H        0.504882    3.546988   -6.510403
  H       -4.176600    5.824550   -1.568711
  H       -2.210481    6.754854   -1.752174
  H        0.455093    4.669021    5.676525
  H       -0.939431    5.616463    4.284376
  H        4.164392    6.351805   -0.410432
  H        3.934192    5.523680   -2.413699
  H        5.337138   -0.088761    4.832215
  H        3.797904   -0.349216    6.362327
  H       -2.294039   -0.614383    7.002592
  H        6.991412   -1.740945   -1.060197
  H        7.090884    0.337235   -1.724267
  H       -2.799543   -2.537577    6.095602
  H       -5.032489   -5.209209    0.799836
  H       -7.456727    0.616390    1.837198
  H       -6.988411    0.584758   -0.295397
81
PdAg20_C3_IIIb_Se
 Ag           0.000076   -0.000004    0.028634
 Ag           1.133028   -1.273232    2.323527
 Ag           1.855441   -2.060249   -0.449887
 Ag           2.679875    0.566258    0.554284
 Ag           0.536286    1.614740    2.325690
 Ag          -1.666645   -0.346102    2.325099
 Ag          -0.848640   -2.604412    0.553305
 Ag           1.696978    0.363178   -2.185609
 Ag           0.856390    2.637670   -0.445998
 Ag          -1.830358    2.036781    0.556797
 Ag          -2.712319   -0.576580   -0.446811
 Ag          -0.536606   -1.649822   -2.186061
 Ag          -1.163024    1.291222   -2.183955
 Ag           1.163524   -4.389601    1.703413
 Ag           3.592681    2.590421   -1.649016
 Pd           0.000990   -0.003008    4.615538
 Ag          -4.382331    1.186975    1.708349
 Ag          -0.001332    0.003177   -4.648745
 Ag           0.445625   -4.405916   -1.653203
 Ag          -4.040195    1.818216   -1.647251
 Ag           3.220544    3.199896    1.707689
 P          -0.003612   -3.607735   -5.145709
 P          -3.128466    1.808964   -5.141070
 P           3.127104    1.807837   -5.142120
 P           2.349466    6.017607   -0.350676
 P          -6.386086   -0.974258   -0.352940
 P           4.037173   -5.042160   -0.357156
 P           6.131385    1.142095    0.523001
 P          -4.053682    4.738694    0.528044
 P          -2.076143   -5.880671    0.522414
 P           1.323151   -3.279781    5.156282
 P          -3.497662    0.489927    5.159704
 P           2.178118    2.779986    5.160171
 Se          -1.586221   -2.109570   -4.692043
 Se           1.751421   -3.754220   -3.862160
 Se          -1.039689    2.431758   -4.689801
 Se          -4.129980    0.361538   -3.856199
 Se           2.620893   -0.312623   -4.692596
 Se           2.374748    3.398382   -3.856420
 Se           0.425169    5.193478   -0.926059
 Se           4.183418    4.779435   -0.156929
 Se          -4.709762   -2.227978   -0.928395
 Se          -6.231233    1.232821   -0.156340
 Se           2.048202   -6.011847   -0.162950
 Se           4.284631   -2.963417   -0.932123
 Se           5.425001    0.706468   -1.497307
 Se           4.735312    1.046342    2.257330
 Se          -3.324099    4.346261   -1.492928
 Se          -3.274094    3.574648    2.261276
 Se          -2.101730   -5.050755   -1.497782
 Se          -1.458120   -4.624805    2.256702
 Se          -0.670565   -2.416897    4.948697
 Se           2.733858   -3.206499    3.435946
 Se          -1.753618    1.785167    4.951734
 Se          -4.141286   -0.766221    3.438425
 Se           2.426835    0.622046    4.950931
 Se           1.410552    3.966672    3.440345
  H          -6.961029   -1.418689    0.868298
  H          -7.470597   -1.206719   -1.242559
  H          -3.385764   -6.353649    0.804868
  H          -4.635871    1.227541    5.596104
  H          -3.340068   -0.422288    6.237994
  H           1.253304   -4.635013    5.590446
  H           2.033731   -2.688938    6.235942
  H           1.310718    3.099695    6.239564
  H           3.386782    3.396194    5.595417
  H           7.196763    0.245199    0.804368
  H           6.826937    2.382203    0.554671
  H           2.749779    2.091359   -6.482707
  H           4.543132    1.857919   -5.255432
  H           2.689771    7.074318   -1.239036
  H           2.252923    6.736004    0.871641
  H          -3.880387    3.009825   -5.255229
  H          -3.184001    1.340291   -6.481658
  H           0.429349   -3.420395   -6.486365
  H          -5.475459    4.723070    0.559844
  H          -3.807635    6.109116    0.810916
  H          -0.668654   -4.858716   -5.260760
  H          -1.351222   -7.103880    0.553029
  H           4.782002   -5.864851   -1.246000
  H           4.708043   -5.317911    0.864893
81
PdAg20_C3_IIId_Se
  Ag          0.009977   -0.016694   -0.037189
  Ag          0.995293   -1.975190    1.761244
  Ag          2.757384   -0.858742   -0.328740
  Ag          1.855980    0.925665    1.825923
  Ag         -0.879784    0.114366    2.635069
  Ag         -1.720186   -2.055818    0.864000
  Ag          0.499556   -2.588795   -1.083639
  Ag          1.847787    1.940321   -0.836744
  Ag         -0.467755    2.574807    0.979276
  Ag         -2.673999    0.724001    0.338002
  Ag         -1.807976   -0.983412   -1.945837
  Ag          0.959494   -0.286622   -2.685547
  Ag         -1.112169    1.857596   -1.794144
  Pd          2.727602   -3.796596    0.215969
  Ag          2.061506    4.026271    1.306114
  Ag         -1.092581   -2.594457    3.762645
  Ag         -4.674422   -1.378502   -0.125192
  Ag          1.076831    2.550437   -3.752421
  Ag          3.003991   -2.478092   -2.790972
  Ag         -3.903794    1.084632   -2.424322
  Ag          0.704695    2.504777    4.010568
  P         2.941063   -0.035771   -5.536152
  P        -2.343703    3.329694   -4.801916
  P         2.887859    5.193855   -1.999983
  P        -1.022205    5.561582    3.138123
  P        -4.801944   -2.376316   -3.697489
  P         6.010976   -2.209892   -0.331104
  P         4.444468    2.544946    3.635950
  P        -5.901229    2.130223    0.429153
  P         1.180299   -5.568003   -2.730571
  P         1.637988   -4.925612    3.562697
  P        -4.314472   -3.689952    2.727043
  P        -0.904253    0.032466    6.227529
  Se         0.779167    0.465557   -5.318206
  Se         4.152776   -0.266810   -3.740215
  Se        -0.959763    4.146834   -3.253263
  Se        -2.804587    1.206730   -4.847239
  Se         3.410501    3.136602   -2.693886
  Se         1.169216    5.514631   -0.708117
  Se        -2.128725    4.557542    1.564691
  Se         1.089129    5.073760    3.626960
  Se        -2.709435   -2.908236   -3.479392
  Se        -5.808639   -0.854571   -2.433220
  Se         4.748871   -3.791644   -1.271655
  Se         5.301683   -0.167994   -0.071201
  Se         4.557195    3.246290    1.579754
  Se         2.931081    1.043657    4.286561
  Se        -4.677789    3.198359   -1.020343
  Se        -5.028489    0.531900    1.708726
  Se         1.207529   -3.881222   -4.124771
  Se         0.741387   -5.221740   -0.572027
  Se        -0.449363   -5.022540    2.938569
  Se         3.035308   -3.422355    2.687060
  Se        -3.706414   -2.040269    3.991929
  Se        -3.779657   -3.743947    0.565804
  Se         0.516446   -1.468908    5.590350
  Se        -1.634424    1.568398    4.796091
   H        -5.602170   -3.548043   -3.614449
   H        -5.084495   -1.973702   -5.031370
   H         0.237164   -6.502726   -3.241140
   H        -5.723824   -3.847039    2.815821
   H        -3.869858   -4.933899    3.250256
   H         2.192910   -6.218465    3.361822
   H         1.733052   -4.821335    4.980035
   H        -2.079428   -0.552849    6.771859
   H        -0.393914    0.713850    7.365214
   H         5.709443    1.993574    3.972113
   H         4.388129    3.635755    4.546271
   H         2.764537    6.028781   -3.143408
   H         4.075327    5.718764   -1.421299
   H        -1.042045    6.966275    2.918583
   H        -1.724598    5.491668    4.371774
   H        -3.526695    4.113053   -4.716245
   H        -1.867684    3.717598   -6.083736
   H         3.545323    0.921873   -6.396095
   H        -7.081074    1.619798   -0.178443
   H        -6.461751    3.087867    1.315958
   H         2.986778   -1.191753   -6.361670
   H         2.377562   -6.326854   -2.850624
   H         7.265355   -2.174147   -1.005630
   H         6.415472   -2.751540    0.919612
81
PdAg20_C3_IIa_Se
 Ag           0.015536   -0.014937   -0.045665
 Ag          -0.342881    2.040047    1.872992
 Ag          -1.628346    2.144366   -0.786265
 Pd           -2.460294    0.184639    1.197567
 Ag          -0.168245   -0.703514    2.704291
 Ag           2.211288    0.603210    1.594132
 Ag           1.332723    2.384964   -0.615362
 Ag          -2.337751   -0.573878   -1.517153
 Ag          -1.411461   -2.379971    0.610991
 Ag           1.566993   -2.178486    0.764791
 Ag           2.542111   -0.253056   -1.279797
 Ag           0.193743    0.792458   -2.714502
 Ag           0.316797   -2.152220   -1.806636
 Ag           0.011404    4.803377    0.341139
 Ag          -4.305626   -1.979242    0.198154
 Ag           1.287984    1.353530    4.276661
 Ag           4.423934   -1.613735    1.046484
 Ag          -1.261978   -1.379123   -4.271480
 Ag          -0.198619    3.706364   -2.884892
 Ag           3.109350   -3.095954   -1.729483
 Ag          -3.077225   -1.675053    3.253827
 P          -0.758765    1.837401   -5.962869
 P           1.271136   -4.013316   -4.717770
 P          -4.665546   -2.427539   -3.389213
 P          -3.186290   -5.116871    2.320896
 P           6.153034   -0.706275   -2.051737
 P          -3.185499    5.512646   -1.198431
 P          -5.901898    0.577656    2.046613
 P           3.305589   -5.196523    1.257381
 P           2.971931    5.217153   -1.906089
 P           0.618569    4.866657    3.968355
 P           4.732960    0.358133    4.161231
 P          -1.026649   -0.617035    6.197972
 Se           0.580634    0.167311   -5.330872
 Se          -2.083380    2.780980   -4.521364
 Se          -0.681652   -3.867030   -3.638708
 Se           2.857818   -2.583419   -4.341730
 Se          -3.689575   -0.477106   -3.868977
 Se          -3.847109   -3.691628   -1.823696
 Se          -1.388780   -4.949220    1.099545
 Se          -4.743307   -3.547807    2.425788
 Se           4.685992    0.859092   -2.361282
 Se           5.695218   -2.619898   -1.017473
 Se          -1.083652    6.006609   -1.719345
 Se          -3.887812    3.477051   -0.955092
 Se          -5.994731    0.044410   -0.054473
 Se          -3.950495    0.883985    3.091987
 Se           2.175386   -5.306921   -0.598323
 Se           3.162363   -3.413006    2.581645
 Se           2.371796    3.899129   -3.530814
 Se           2.689946    4.606859    0.214000
 Se           2.441259    3.722333    3.742335
 Se          -1.151415    4.480796    2.678420
 Se           2.978903   -0.603640    4.988350
 Se           4.882113    0.803002    1.987314
 Se          -1.064795    1.444386    5.528739
 Se          -0.960191   -2.294358    4.749509
  H           7.301163   -0.184688   -1.395955
  H           6.729674   -1.093119   -3.292490
  H           4.355141    5.500447   -2.063169
  H           5.884835   -0.390105    4.524037
  H           5.001483    1.594044    4.809583
  H           0.927695    6.249642    3.869833
  H           0.120710    4.796464    5.297518
  H           0.056540   -0.851312    7.087595
  H          -2.132605   -0.834508    7.062891
  H          -6.649370    1.771835    2.240876
  H          -6.668657   -0.324526    2.835831
  H          -4.777160   -3.178099   -4.591371
  H          -6.031528   -2.115159   -3.149914
  H          -3.860073   -6.317665    1.966272
  H          -2.841353   -5.412277    3.667652
  H           1.715616   -5.347698   -4.511609
  H           1.001039   -4.043027   -6.112653
  H          -1.526006    1.395300   -7.074624
  H           4.682106   -5.476980    1.037040
  H           2.941086   -6.312402    2.057247
  H           0.090875    2.785470   -6.595211
  H           2.422516    6.517989   -2.074044
  H          -3.978933    6.183924   -2.169206
  H          -3.481351    6.296738   -0.050351
81
PdAg20_C3_IIIa_Se
 Ag          0.000716    0.000477   -0.058745
 Ag          1.273564    1.056675    2.205353
 Ag          2.170781    1.745003   -0.603457
 Ag         -0.458812    2.736998    0.419204
 Ag         -1.596822    0.571864    2.173515
 Ag          0.258482   -1.671894    2.177159
 Ag          2.595928   -0.978763    0.425043
 Ag         -0.302459    1.738904   -2.265093
 Ag         -2.583432    1.008472   -0.655477
 Ag         -2.148970   -1.765991    0.372771
 Ag          0.431775   -2.740704   -0.650238
 Ag          1.677887   -0.565636   -2.260388
 Ag         -1.307536   -1.128033   -2.293964
 Ag          4.386216    0.929680    1.793516
 Ag         -2.318861    3.854482   -1.677747
 Ag         -0.045842   -0.030636    4.595015
 Ag         -1.403872   -4.295726    1.701372
 Pd          0.045507    0.030511   -4.567692
 Ag          4.512953    0.111431   -1.634305
 Ag         -2.144348   -3.932487   -1.727314
 Ag         -3.034392    3.331040    1.735596
 P          3.649283   -0.406221   -5.142708
 P         -2.129047   -2.861020   -5.216510
 P         -1.365059    3.371020   -5.168058
 P         -5.781596    2.790441   -0.726130
 P          0.487244   -6.400649   -0.727275
 P          5.313536    3.622644   -0.614070
 P         -0.814045    6.165945    0.745117
 P         -4.948434   -3.786950    0.637338
 P          5.740469   -2.392029    0.752269
 P          3.151404    1.460566    5.235470
 P         -0.358735   -3.556456    5.167536
 P         -2.948207    1.991594    5.178603
 Se          1.880387   -1.691110   -4.691490
 Se          4.113180    1.343883   -3.915113
 Se         -2.361222   -0.695263   -4.727273
 Se         -0.856599   -4.160565   -4.001089
 Se          0.622032    2.480266   -4.676130
 Se         -3.138316    2.896851   -3.978089
 Se         -5.186058    0.707782   -0.569831
 Se         -4.472902    4.483375   -0.134864
 Se          1.990267   -4.845038   -0.533974
 Se         -1.644505   -6.115026   -0.177302
 Se          6.120656    1.633413   -0.048509
 Se          3.211546    4.146638   -0.461491
 Se         -0.302370    5.538816   -1.276739
 Se         -0.825717    4.664619    2.383268
 Se         -4.618762   -3.027738   -1.377067
 Se         -3.675948   -3.050031    2.303279
 Se          4.960115   -2.484232   -1.278803
 Se          4.431242   -1.661781    2.392510
 Se          2.491724   -0.598863    5.292424
 Se          3.131236    2.634184    3.341978
 Se         -1.812772   -1.956477    5.241003
 Se          0.685385   -4.090157    3.273321
 Se         -0.836607    2.450196    5.280065
 Se         -3.914839    1.389758    3.263776
  H          0.928768   -7.557871   -0.029990
  H          0.448073   -6.902309   -2.056320
  H          6.173619   -3.693748    1.122302
  H         -0.954581   -4.744834    5.668929
  H          0.676472   -3.355990    6.120745
  H          4.467652    1.538296    5.764750
  H          2.440311    2.255622    6.174975
  H         -3.300249    0.976779    6.109511
  H         -3.684757    3.091700    5.694298
  H          0.089111    7.191304    1.134963
  H         -2.042004    6.882824    0.768244
  H         -1.689846    3.057929   -6.515848
  H         -1.209847    4.783467   -5.265602
  H         -6.188589    3.100777   -2.051867
  H         -7.008835    2.972796   -0.032638
  H         -3.427517   -3.432779   -5.341604
  H         -1.667514   -2.984419   -6.555094
  H          3.552789    0.057072   -6.482900
  H         -4.957041   -5.208847    0.658263
  H         -6.295498   -3.516754    0.999875
  H          4.796172   -1.244452   -5.245662
  H          6.974851   -1.687461    0.799730
  H          5.793392    3.839474   -1.934025
  H          6.081353    4.583394    0.098479
81
PdAg20_C3_IIIc_Se
  Ag        -0.022900   -0.005262    0.055898
  Ag         2.771655   -0.168823   -0.159719
  Ag         1.363370   -1.222915    2.268654
  Ag         1.007438   -2.561844   -0.361333
  Ag         0.992126   -0.470426   -2.534179
  Ag         1.328478    2.122038   -1.161403
  Ag         1.507690    1.676244    1.769783
  Ag        -1.262328   -2.173062    1.328183
  Ag        -1.541113   -1.689126   -1.637676
  Ag        -1.381282    1.216611   -2.079109
  Ag        -1.081710    2.554420    0.574811
  Ag        -0.965032    0.521644    2.711631
  Ag        -2.799754    0.239971    0.242321
  Ag         4.158191    0.615754    2.472896
  Ag        -1.409483   -4.463887   -0.589721
  Ag         3.545002    0.967118   -2.798400
  Ag        -0.843400    4.079473   -2.447188
  Ag        -3.626981   -0.977678    2.846940
  Pd          1.279928    0.589910    4.494524
  Ag        -3.670863    2.854285   -0.876277
  Ag         0.643159   -3.475360   -3.132888
  P        -2.034811    0.114731    5.913557
  P        -6.110626    1.165972    1.195848
  P        -3.782603   -4.565164    2.143558
  P        -2.815063   -4.084470   -4.177935
  P        -2.151409    6.097137    0.385181
  P         3.805734   -2.354519    4.617293
  P         1.907632   -5.940535   -0.605806
  P        -3.565479    2.506374   -4.501249
  P         3.006906    3.834934    3.846282
  P         6.288145    0.614638   -0.549555
  P         2.567699    4.236819   -3.808586
  P         3.166031   -1.734255   -5.160687
  Se        -3.161145    1.147053    4.287742
  Se        -0.299979   -1.128633    5.407157
  Se        -5.241393   -0.843215    0.762508
  Se        -4.824026    2.886958    1.515406
  Se        -2.509046   -3.284695    3.456974
  Se        -3.962621   -4.113259    0.020864
  Se        -3.389274   -2.107979   -3.498903
  Se        -1.248038   -5.300651   -3.175603
  Se        -0.807197    4.932657    1.640246
  Se        -2.944947    5.374755   -1.562116
  Se         3.694878   -0.139182    4.908907
  Se         2.768849   -3.342703    2.979823
  Se         0.388133   -5.657281    0.928624
  Se         2.776770   -4.184287   -1.659476
  Se        -4.661977    1.484381   -2.919816
  Se        -1.343298    2.478740   -4.526186
  Se         0.974466    3.069098    4.290345
  Se         3.942524    3.211272    1.936477
  Se         5.239998    2.363422   -1.291316
  Se         5.228274   -0.946049    0.623830
  Se         2.286881    2.302895   -4.745856
  Se         1.634595    4.701164   -1.842874
  Se         4.391838   -1.506737   -3.386687
  Se         0.958424   -1.643887   -5.016279
   H        -1.578400    7.371143    0.121415
   H        -3.307559    6.491187    1.112844
   H         2.985673    5.257737    3.857130
   H         2.172963    5.253331   -4.719473
   H         3.947330    4.539224   -3.650473
   H         7.401802    1.052260    0.216201
   H         6.944526   -0.074524   -1.605542
   H         3.519435   -0.789452   -6.161775
   H         3.518522   -2.950903   -5.804381
   H         2.994245   -6.640019   -0.015647
   H         1.488733   -6.890174   -1.578114
   H        -5.087176   -4.631185    2.703919
   H        -3.344507   -5.901511    2.350800
   H        -3.955311   -4.931541   -4.242475
   H        -2.447652   -4.057828   -5.550743
   H        -7.048617    1.411760    0.156441
   H        -6.983460    1.046184    2.310967
   H        -2.958142   -0.630833    6.702665
   H        -4.009610    3.850102   -4.639468
   H        -3.988903    1.966221   -5.745078
   H        -1.675476    1.137078    6.832658
   H         3.892952    3.586377    4.931408
   H         3.403543   -2.917167    5.860519
   H         5.178170   -2.729909    4.609282
81
PtAg20_T_I_Se
 Pt          0.000000    0.000000    0.000000
 Ag          2.404492   -0.009006    1.435933
 Ag         -1.435933    2.404492    0.009006
 Ag          1.435933    2.404492   -0.009006
 Ag          0.009006   -1.435933    2.404492
 Ag         -0.009006    1.435933    2.404492
 Ag          2.404492    0.009006   -1.435933
 Ag         -2.404492   -0.009006   -1.435933
 Ag          1.435933   -2.404492    0.009006
 Ag         -1.435933   -2.404492   -0.009006
 Ag          0.009006    1.435933   -2.404492
 Ag         -0.009006   -1.435933   -2.404492
 Ag         -2.404492    0.009006    1.435933
 Ag          2.715269    2.715269    2.715269
 Se         4.730927    1.042165    2.378470
 Se         2.378470    4.730927    1.042165
 Se         1.042165    2.378470    4.730927
 Ag          2.694649   -2.694649    2.694649
 Se         2.808974   -1.130227    4.858364
 Se         4.858364   -2.808974    1.130227
 Se         1.130227   -4.858364    2.808974
 Se        -1.130227    4.858364    2.808974
 Ag         -2.694649    2.694649    2.694649
 Se         1.130227    4.858364   -2.808974
 Ag          2.694649    2.694649   -2.694649
 Ag         -2.715269    2.715269   -2.715269
 Se        -2.378470    4.730927   -1.042165
 P         4.627854   -0.093373    4.288710
 P         4.288710   -4.627854    0.093373
 Se         2.378470   -4.730927   -1.042165
 Se        -1.042165   -2.378470    4.730927
 P         0.093373   -4.288710    4.627854
 P        -4.627854    0.093373    4.288710
 Se        -2.808974    1.130227    4.858364
 Ag         -2.715269   -2.715269    2.715269
 P         4.288710    4.627854   -0.093373
 Se         4.858364    2.808974   -1.130227
 Se         4.730927   -1.042165   -2.378470
 P         4.627854    0.093373   -4.288710
 Ag          2.715269   -2.715269   -2.715269
 P         0.093373    4.288710   -4.627854
 Se        -1.042165    2.378470   -4.730927
 P        -0.093373    4.288710    4.627854
 P        -4.288710    4.627854    0.093373
 Se        -4.730927   -1.042165    2.378470
 P        -4.627854   -0.093373   -4.288710
 Se        -4.730927    1.042165   -2.378470
 Se        -2.808974   -1.130227   -4.858364
 Ag         -2.694649   -2.694649   -2.694649
 Se         2.808974    1.130227   -4.858364
 Se        -4.858364    2.808974    1.130227
 Se        -4.858364   -2.808974   -1.130227
 P        -4.288710   -4.627854   -0.093373
 Se        -2.378470   -4.730927    1.042165
 Se        -1.130227   -4.858364   -2.808974
 P        -0.093373   -4.288710   -4.627854
 Se         1.042165   -2.378470   -4.730927
  H         4.256615   -5.744229    0.972553
  H         5.347196   -5.007187   -0.775382
  H         5.744229   -0.972553    4.256615
  H         5.007187    0.775382    5.347196
  H         0.972553   -4.256615    5.744229
  H        -0.775382   -5.347196    5.007187
  H        -4.256615   -5.744229   -0.972553
  H        -5.347196   -5.007187    0.775382
  H         0.775382   -5.347196   -5.007187
  H        -5.744229    0.972553    4.256615
  H        -5.007187   -0.775382    5.347196
  H        -4.256615    5.744229    0.972553
  H        -5.347196    5.007187   -0.775382
  H        -0.972553    4.256615    5.744229
  H         0.775382    5.347196    5.007187
  H        -5.744229   -0.972553   -4.256615
  H        -5.007187    0.775382   -5.347196
  H        -0.775382    5.347196   -5.007187
  H         0.972553    4.256615   -5.744229
  H         4.256615    5.744229   -0.972553
  H         5.347196    5.007187    0.775382
  H         5.744229    0.972553   -4.256615
  H         5.007187   -0.775382   -5.347196
  H        -0.972553   -4.256615   -5.744229
81
PtAg20_T_II_Se
  Ag          0.065317    0.002603   -0.035806
  Pt         -2.563250    0.203465    0.895164
  Ag          1.842772    1.923954    1.007111
  Ag         -0.264325    0.793184    2.668865
  Ag         -1.968330    0.991303   -1.768538
  Ag         -0.927341    2.608238    0.339996
  Ag         -0.940696   -1.893957    1.851172
  Ag          2.681025   -0.214181   -1.028087
  Ag         -1.891170   -1.821802   -0.975041
  Ag          0.334359   -0.890074   -2.659218
  Ag          1.884213   -1.000186    1.856550
  Ag          1.063146   -2.581026   -0.416402
  Ag          0.985340    1.988479   -1.785712
  Ag         -2.685217    2.578603    2.715055
  Se        -4.328679    0.516711    2.580622
  Se        -0.811469    2.642718    4.595267
  Se        -2.781774    4.543485    0.953381
  Ag         -4.499069   -0.490117   -1.199373
  Se        -5.849091    1.792162   -0.734458
  Se        -5.151032   -2.745988    0.148007
  Se        -3.991847   -0.936224   -3.835883
  Se         0.740314    5.304950    2.205711
  Ag          1.276844    4.503008   -0.285293
  Se         2.537010    0.140506    5.166060
  Ag          0.541143   -1.484801    4.423887
  Ag          4.500079    0.485155    1.294135
  Se         3.907411    2.675330    2.625973
  P        -6.080127    1.253288    1.338855
  P        -4.527260   -4.181826   -1.338709
  Se        -2.398886   -4.256973   -2.029902
  Se        -2.724011    2.655851   -3.756325
  P        -4.193786    1.130489   -4.452832
  P         1.009299    4.854796   -3.912129
  Se        -0.343344    5.273676   -2.267048
  Ag         -0.476866    1.466138   -4.404834
  P        -1.546582    1.069507    5.985313
  Se        -1.907429   -0.962959    5.307346
  Se        -2.363033   -4.100134    2.584501
  P        -0.784642   -4.829442    3.973304
  Ag         -1.161687   -4.484565    0.278314
  P         4.164781   -1.179540    4.601033
  Se         4.405094   -1.855243    2.490657
  P        -1.291454    5.950815    1.798924
  P         4.604721    4.200002    1.156819
  Se         1.792383    2.796192   -4.254017
  P         6.021608   -1.435147   -1.502136
  Se         5.274826    0.643041   -1.217140
  Se         4.747285   -3.143429   -1.093757
  Ag          2.792114   -2.531287   -2.823832
  Se         1.227830   -4.015902    3.915689
  Se         3.879981    4.199435   -0.887773
  Se         3.330008   -0.741401   -4.747686
  P         1.620990   -1.204249   -5.997798
  Se        -0.471515   -1.032702   -5.230446
  Se         1.099117   -4.502357   -3.469158
  P         1.614553   -5.831289   -1.832510
  Se         1.395477   -5.179832    0.286857
   H        -5.283607   -4.078254   -2.538117
   H        -4.884582   -5.491319   -0.917619
   H        -7.066285    0.242674    1.517351
   H        -6.688402    2.322268    2.054308
   H        -5.466213    1.657753   -4.100240
   H        -4.264778    1.195351   -5.871196
   H         1.704685   -2.521228   -6.526230
   H         1.711606   -0.437295   -7.190313
   H         0.900164   -7.048417   -1.997520
   H         2.163173    5.683656   -3.866837
   H         0.409226    5.305867   -5.118514
   H         4.373286    5.451626    1.789312
   H         6.025146    4.174345    1.133145
   H        -1.310824    7.087356    0.945481
   H        -1.831581    6.507029    2.989296
   H         6.526794   -1.468838   -2.830411
   H         7.224723   -1.583431   -0.760793
   H         5.390320   -0.597455    5.023138
   H         4.159813   -2.372456    5.373936
   H        -0.641238    1.096479    7.080871
   H        -2.730609    1.541203    6.613454
   H        -1.351736   -4.718069    5.271782
   H        -0.695097   -6.241772    3.846337
   H         2.952998   -6.296816   -1.944267
81
PtAg20_T_IIIa_Se
  Ag         -0.059827    0.000248   -0.001191
  Ag          2.180008    1.692751   -0.407714
  Ag          0.575380   -2.678038    0.647695
  Ag          2.152429   -0.443050    1.717448
  Ag          0.613461    0.792439   -2.629565
  Ag          2.209419   -1.215454   -1.195170
  Ag          0.526806    1.895617    2.013159
  Ag         -2.304092   -1.662331    0.266712
  Ag         -0.534242    2.683110   -0.691919
  Ag         -2.285115    0.545202   -1.621516
  Ag         -0.573739   -0.752466    2.659633
  Ag         -2.337642    1.077534    1.234379
  Ag         -0.483708   -1.938210   -1.992509
  Pt          4.514428    0.021049    0.075174
  Se          4.661299    2.489686    0.315928
  Se          4.638947   -1.425999    2.094878
  Se          4.721331   -1.009254   -2.176242
  Ag          1.527835    3.663492   -2.545165
  Se          3.783042    2.651410   -3.452707
  Se          1.587698    5.503526   -0.609715
  Se         -0.559281    3.795024   -4.230767
  Se          3.776115   -4.340581   -0.451622
  Ag          1.566645   -4.048751   -1.850156
  Se          1.520976   -2.180951    5.115300
  Ag          1.425948    0.416861    4.472520
  Ag         -1.663173   -3.595779    2.507539
  Se          0.681208   -4.775102    2.363377
  P          5.057665    3.235920   -1.777483
  P         -0.436302    6.235843   -0.869086
  Se         -2.180919    4.870217   -0.614867
  Se          0.780895    0.376312   -5.303131
  P          0.311994    2.509398   -5.747331
  P         -0.303639   -3.860458   -4.982201
  Se          1.705665   -3.283618   -4.408697
  Ag         -1.562353   -0.412053   -4.400492
  P          4.976098    0.032500    3.779554
  Se          3.656374    1.751078    4.063131
  Se          0.623059    4.430475    2.973607
  P          0.134088    3.752240    5.040752
  Ag         -1.692319    3.980807    1.810706
  P         -0.517003   -2.367118    5.830222
  Se         -2.239329   -1.949726    4.475480
  P          5.104758   -3.188263   -1.747282
  P          0.265426   -6.231906    0.728362
  Se         -2.073428   -2.953825   -3.973825
  P         -5.259736   -3.186524    1.625768
  Se         -3.466782   -4.083923    0.645624
  Se         -5.249844   -1.128196    2.309454
  Ag         -4.737253   -0.031144   -0.080198
  Se         -0.699872    1.779258    5.394570
  Se         -0.538037   -5.569319   -1.175365
  Se         -5.163978   -1.570745   -2.230232
  P         -5.185934    0.043270   -3.679204
  Se         -3.425424    1.391089   -3.933504
  Se         -5.226487    2.590380   -0.340824
  P         -5.300505    3.033390    1.780810
  Se         -3.551370    2.629765    3.104464
   H         -0.616720    6.830020   -2.147501
   H         -0.628671    7.362945   -0.025257
   H          5.178456    4.653652   -1.703916
   H          6.387345    2.882230   -2.133792
   H          1.518574    3.057050   -6.260436
   H         -0.511688    2.547690   -6.904566
   H         -6.288922    0.914482   -3.467460
   H         -5.516621   -0.494182   -4.952089
   H         -5.673090    4.394362    1.947359
   H         -0.497757   -5.264507   -4.875702
   H         -0.453407   -3.680479   -6.383909
   H          1.477281   -6.953655    0.556165
   H         -0.579394   -7.249243    1.248431
   H          5.279012   -3.842457   -3.001290
   H          6.412686   -3.314810   -1.206324
   H         -6.334166   -3.430205    0.727685
   H         -5.631355   -4.022665    2.712733
   H         -0.692692   -3.662581    6.387483
   H         -0.744605   -1.556030    6.974940
   H          5.088416   -0.722556    4.982739
   H          6.297681    0.543924    3.671712
   H          1.324347    3.954105    5.790427
   H         -0.720783    4.720772    5.632300
   H         -6.396089    2.381763    2.409480
81
PtAg20_T_IIIb_Se
  Ag         0.059322    0.000013    0.000015
  Ag         2.309331    1.656467   -0.269535
  Ag        -2.182106    1.002589    1.419066
  Ag        -0.571518    2.737026   -0.320492
  Ag         2.307098   -0.591169    1.573809
  Ag         0.528532    1.617919    2.251234
  Ag         0.535780    1.140093   -2.525494
  Ag        -2.179570   -1.734106    0.154155
  Ag         2.311501   -1.063565   -1.294410
  Ag         0.532573   -2.757617    0.276487
  Ag        -2.177750    0.729837   -1.582924
  Ag        -0.567581   -1.645455   -2.211624
  Ag        -0.574605   -1.091982    2.529346
  Ag         1.635073    4.240830    1.160301
  Se         3.478033    4.065474   -0.715505
  Se        -0.701281    5.293933    0.574158
  Se         2.160770    3.365818    3.583120
  Ag         4.740098    0.001296    0.006997
  Se         5.214416    1.852197    1.886502
  Se         5.222566    0.702777   -2.534139
  Se         5.217670   -2.550740    0.670881
  Se        -1.609664    3.797223    4.019011
  Ag        -1.513392    1.142018    4.315012
  Se        -3.741908    3.912911   -1.985570
  Ag        -1.502609    3.167383   -3.150326
  Pt        -4.514641   -0.001160   -0.006287
  Se        -4.671557    2.047239    1.393878
  P         5.248290    3.554022    0.542988
  P         5.256519   -1.312084   -3.335020
  Se         3.483993   -2.655500   -3.154379
  Se         3.472830   -1.407399    3.885314
  P         5.246803   -2.237884    2.816474
  P        -0.254746   -1.795943    6.012237
  Se         0.584588    0.178786    5.684806
  Ag         1.634567   -3.123117    3.095335
  P        -0.246568    6.105365   -1.451453
  Se         0.596159    4.834210   -2.995847
  Se         2.174356    1.418230   -4.700733
  P         0.431002    1.936171   -5.991255
  Ag         1.645107   -1.116950   -4.248573
  P        -5.040248    2.380585   -2.844641
  Se        -4.665341    0.186990   -2.480348
  P         0.413496    4.222224    4.672470
  P        -5.049563    1.264352    3.474328
  Se        -0.703956   -3.145461    4.296078
  P        -5.043260   -3.648486   -0.650318
  Se        -4.669299   -2.237589    1.068406
  Se        -3.740838   -3.672995   -2.403873
  Ag        -1.504418   -4.310677   -1.171639
  Se        -1.594389    1.583970   -5.302422
  Se        -3.750248   -0.243727    4.373872
  Se        -1.602122   -5.383249    1.275084
  P         0.422584   -6.157442    1.318821
  Se         2.167475   -4.782002    1.126870
  Se         0.597248   -5.012267   -2.687266
  P        -0.238337   -4.308784   -4.562959
  Se        -0.690700   -2.148459   -4.873586
   H         6.342932   -2.061965   -2.808065
   H         5.622009   -1.248681   -4.706574
   H         6.337529    3.475810   -0.366808
   H         5.608855    4.710623    1.285300
   H         6.333520   -1.408403    3.205457
   H         5.608905   -3.458200    3.447739
   H         0.625060   -7.150800    0.322534
   H         0.595274   -6.930124    2.498826
   H         0.600863   -4.740310   -5.625372
   H        -1.462323   -1.728729    6.758144
   H         0.580771   -2.500957    6.920023
   H        -5.182116    2.392801    4.334173
   H        -6.371308    0.744553    3.524934
   H         0.612182    3.857964    6.031940
   H         0.586582    5.630522    4.750063
   H        -5.176127   -4.957343   -0.102967
   H        -6.364220   -3.433224   -1.128269
   H        -6.362851    2.685782   -2.423553
   H        -5.168750    2.560350   -4.252297
   H        -1.452859    6.718102   -1.885720
   H         0.588906    7.243765   -1.292588
   H         0.631904    3.295824   -6.353605
   H         0.607005    1.300357   -7.249837
   H        -1.443793   -4.990340   -4.881496
81
PtAg20_C3_I_Se
  Pt        0.000000    0.000000   -0.005920
  Ag       -1.154667    1.265356   -2.220340
  Ag       -1.822250    2.082432    0.509511
  Ag        0.836118    2.606763   -0.526387
  Ag        1.673164    0.367293   -2.220340
  Ag       -0.518497   -1.632649   -2.220340
  Ag       -2.675582   -0.579282   -0.526387
  Ag        0.521718    1.646843    2.198162
  Ag        2.714564    0.536899    0.509511
  Ag        1.839464   -2.027481   -0.526387
  Ag       -0.892313   -2.619331    0.509511
  Ag       -1.687067   -0.371600    2.198162
  Ag        1.165349   -1.275242    2.198162
  Ag       -4.247770    1.552750   -1.739209
  Ag        2.972180    3.276032    1.650307
  Ag        0.000000    0.000000   -4.642412
  Ag        0.779164   -4.455052   -1.739209
  Ag        0.000000    0.000000    4.678577
  Ag       -4.323217    0.935967    1.650307
  Ag        1.351037   -4.212000    1.650307
  Ag        3.468606    2.902302   -1.739209
  P       -3.600865    0.476301    5.134095
  P        1.387944   -3.356591    5.134095
  P        2.212921    2.880290    5.134095
  P        6.238490    1.727089    0.270948
  P       -1.623542   -6.266235    0.270948
  P       -4.614947    4.539146    0.270948
  P        1.838865    6.022599   -0.407309
  P        4.296291   -4.603803   -0.407309
  P       -6.135156   -1.418796   -0.407309
  P       -3.152881    1.531044   -5.271914
  P        0.250518   -3.495997   -5.271914
  P        2.902363    1.964953   -5.271914
  Se       -2.305318   -1.281118    4.683024
  Se       -3.544761    2.223104    3.838848
  Se        2.262140   -1.355905    4.683024
  Se       -0.152884   -4.181405    3.838848
  Se        0.043178    2.637023    4.683024
  Se        3.697645    1.958301    3.838848
  Se        5.240708   -0.081775    0.923722
  Se        5.183637    3.670856    0.090823
  Se       -2.691174   -4.497699    0.923722
  Se        0.587236   -6.324589    0.090823
  Se       -5.770873    2.653733    0.090823
  Se       -2.549534    4.579474    0.923722
  Se        1.374633    5.376830    1.615846
  Se        1.484748    4.674667   -2.139079
  Se        3.969155   -3.878881    1.615846
  Se        3.306007   -3.623163   -2.139079
  Se       -5.343787   -1.497948    1.615846
  Se       -4.790755   -1.051504   -2.139079
  Se       -2.575480   -0.551723   -5.147068
  Se       -2.864669    2.893345   -3.541428
  Se        1.765546   -1.954570   -5.147068
  Se       -1.073376   -3.927549   -3.541428
  Se        0.809934    2.506293   -5.147068
  Se        3.938045    1.034203   -3.541428
   H       -2.119360   -6.737345   -0.974994
   H       -1.968633   -7.362173    1.108629
   H       -6.795187   -2.648480   -0.673304
   H        0.860150   -4.718584   -5.661672
   H       -0.634249   -3.276564   -6.362173
   H       -4.516489    1.614380   -5.661672
   H       -2.520463    2.187558   -6.362173
   H        3.154712    1.089006   -6.362173
   H        3.656338    3.104204   -5.661672
   H        1.103943    7.209044   -0.673304
   H        3.168456    6.518964   -0.496486
   H        2.439669    2.463076    6.473751
   H        2.423048    4.280614    5.260815
   H        7.360145    1.976200    1.108629
   H        6.894392    1.533253   -0.974994
   H        2.495597   -4.238728    5.260815
   H        0.913252   -3.344353    6.473751
   H       -3.352920    0.881277    6.473751
   H        4.061361   -6.003445   -0.496486
   H        5.691244   -4.560564   -0.673304
   H       -4.918645   -0.041886    5.260815
   H       -7.229816   -0.515519   -0.496486
   H       -5.391512    5.385973    1.108629
   H       -4.775032    5.204092   -0.974994
81
PtAg20_C3_IIb_Se
  Ag          -0.101878   -0.018537   -0.029388
  Pt           2.591214   -0.425305    0.599037
  Ag           1.590387   -1.194739   -2.016410
  Ag           1.822600    1.632688   -1.271019
  Ag           1.270913    1.887959    1.581956
  Ag           0.629735   -0.771475    2.600224
  Ag           0.728735   -2.671957    0.403791
  Ag          -0.536534    0.771538   -2.679045
  Ag          -0.854224    2.655759   -0.449176
  Ag          -1.646263    1.139386    1.972482
  Ag          -1.933317   -1.702492    1.235682
  Ag          -1.213024   -2.074034   -1.603430
  Ag          -2.808671    0.460520   -0.567356
  Ag           3.447414   -3.139532   -0.384729
  Ag           0.170683    3.612805   -3.010357
  Ag           3.222085    0.564184    3.290702
  Ag          -2.095924   -0.522047    4.332274
  Ag          -3.184913   -0.595145   -3.383764
  Ag           0.847724   -4.064630   -2.334957
  Ag          -4.390713   -0.179428    1.821254
  Ag           1.874942    4.392679   -0.287311
  P         -2.195913   -3.991806   -4.366520
  P         -6.217870   -0.165486   -1.349975
  P         -2.131350    2.238986   -5.465930
  P         -1.095370    6.352329   -0.445527
  P         -3.970744   -3.557351    3.744621
  P          4.216298   -2.854633   -3.887858
  P          3.734583    3.819900   -3.464815
  P         -4.053000    2.667798    4.090981
  P          1.388046   -6.198156    0.523088
  P          5.749640   -1.394429    2.120317
  P          1.193615   -0.556751    6.067972
  P          3.533650    4.210567    3.053100
  Se         -3.459287   -3.127416   -2.740836
  Se         -0.164826   -3.267109   -4.665533
  Se         -4.754252    1.223455   -2.305797
  Se         -5.534414   -1.739582   -0.019055
  Se         -1.401193    0.148769   -5.168116
  Se         -2.407325    3.553176   -3.760505
  Se         -2.317706    4.710354    0.286322
  Se          0.586003    6.070691   -1.860744
  Se         -2.676191   -4.072519    2.078695
  Se         -4.542748   -1.469874    4.227945
  Se          3.531377   -4.537229   -2.613201
  Se          2.984773   -1.114111   -4.260339
  Se          2.127813    3.008146   -4.677255
  Se          4.017059    3.218999   -1.341996
  Se         -4.978136    2.391553    2.146432
  Se         -1.914342    2.142823    4.459922
  Se         -0.306293   -5.881528   -0.801911
  Se          2.304726   -4.517908    1.638839
  Se          4.448352   -1.794012    3.791863
  Se          4.925150   -0.978066    0.056247
  Se          1.608894    1.421506    5.307914
  Se          0.002628   -2.010869    4.873144
  Se          4.782392    2.594998    2.370206
  Se          1.435282    4.442512    2.322345
   H         -3.465107   -4.107607    4.953492
   H         -5.196599   -4.270163    3.638914
   H          1.006601   -7.165660    1.490832
   H          0.583521   -0.458128    7.347672
   H          2.391341   -1.250029    6.392243
   H          6.706498   -2.438108    1.975145
   H          6.611435   -0.292263    2.378430
   H          3.414437    4.226849    4.469275
   H          4.188918    5.451011    2.827693
   H          4.963927    3.531578   -4.116270
   H          3.745233    5.240599   -3.519026
   H         -3.339898    2.179947   -6.211895
   H         -1.257944    2.811782   -6.430236
   H         -1.939453    7.330630   -1.039176
   H         -0.564049    7.102791    0.638115
   H         -7.173567    0.673699   -0.715198
   H         -7.020497   -0.743871   -2.370715
   H         -2.909562   -3.889932   -5.591672
   H         -4.825538    2.062561    5.119691
   H         -4.181723    4.037409    4.445405
   H         -2.229374   -5.398551   -4.164780
   H          2.428232   -6.900258   -0.145198
   H          4.591409   -3.431896   -5.132052
   H          5.491670   -2.487498   -3.380215
81
PtAg20_C3_IIIb_Se
  Ag         -0.047993   -0.000096    0.000093
  Ag          2.246777   -0.774687    1.526825
  Ag         -0.516289   -1.270987    2.465648
  Ag          0.482976   -2.734634    0.134143
  Ag          2.247845   -0.930425   -1.435091
  Ag          2.244710    1.712309   -0.089304
  Ag          0.477703    1.483484    2.302161
  Ag         -2.262428   -1.731230    0.082960
  Ag         -0.514494   -1.501115   -2.333062
  Ag          0.479401    1.252112   -2.435226
  Ag         -0.519469    2.770008   -0.132777
  Ag         -2.265692    0.934237    1.454825
  Ag         -2.264478    0.789549   -1.539673
  Ag          1.625447   -0.017821    4.534925
  Ag         -1.718672   -4.135927   -1.578390
  Pt          4.545307    0.004966    0.001712
  Ag          1.623025    3.938016   -2.250567
  Ag         -4.725254   -0.004754   -0.002258
  Ag         -1.726425    0.698030    4.369049
  Ag         -1.725727    3.432398   -2.791137
  Ag          1.631158   -3.913984   -2.283722
  P         -5.224655    0.930540    3.486918
  P         -5.223249    2.549614   -2.556895
  P         -5.217690   -3.496072   -0.935083
  P         -0.451915   -3.822098   -5.216315
  P         -0.461900    6.427431   -0.700648
  P         -0.456795   -2.607536    5.917002
  P          0.490413   -6.206993    0.456004
  P          0.480394    2.707166   -5.604190
  P          0.476133    3.500064    5.146820
  P          5.077379   -0.489838    3.541807
  P          5.074821    3.318693   -1.339046
  P          5.081622   -2.812951   -2.197601
  Se         -4.774176    2.073251    1.632075
  Se         -3.937617   -0.725617    4.080155
  Se         -4.771047    0.372331   -2.618682
  Se         -3.939041    3.892018   -1.416577
  Se         -4.769435   -2.458530    0.981124
  Se         -3.932213   -3.179285   -2.666572
  Se         -1.009939   -1.746448   -4.912443
  Se         -0.232282   -5.269940   -3.546516
  Se         -1.018369    5.125232    0.944589
  Se         -0.243980    5.706705   -2.790245
  Se         -0.241061   -0.437095    6.336466
  Se         -1.009948   -3.383116    3.966350
  Se         -1.529678   -5.415504    0.714993
  Se          2.217891   -4.829465    0.177524
  Se         -1.537923    2.084343   -5.045096
  Se          2.210307    2.264400   -4.273546
  Se         -1.542243    3.324268    4.328797
  Se          2.207292    2.572259    4.097242
  Se          4.906957    1.213105    2.156529
  Se          3.349224   -1.856906    3.817417
  Se          4.908052    1.267298   -2.121417
  Se          3.343430    4.238678   -0.296262
  Se          4.911976   -2.464502   -0.030085
  Se          3.352167   -2.370194   -3.518360
   H          0.746133    7.120120   -0.416971
   H         -1.370507    7.519292   -0.763068
   H          0.765181    4.885478    5.272256
   H          5.498531    4.211676   -2.365254
   H          6.158610    3.422501   -0.425082
   H          5.500389   -0.046754    4.828195
   H          6.162984   -1.330779    3.174587
   H          6.166174   -2.073580   -2.743172
   H          5.505819   -4.148168   -2.457004
   H          0.782081   -7.008515    1.592271
   H          0.513720   -7.195379   -0.566336
   H         -6.557916   -3.206217   -1.308807
   H         -5.330368   -4.877155   -0.618161
   H         -1.360289   -4.423504   -6.129992
   H          0.755788   -3.922460   -5.958614
   H         -5.337849    2.966600   -3.910954
   H         -6.563421    2.725432   -2.117653
   H         -6.563850    0.459511    3.419332
   H          0.500763    4.086336   -5.950720
   H          0.771622    2.122738   -6.866056
   H         -5.341557    1.894584    4.524907
   H          0.497674    3.109769    6.514248
   H         -1.366362   -3.099265    6.892967
   H          0.750924   -3.198404    6.377352
81
PtAg20_C3_IIId_Se
 Ag          0.019140   -0.000185    0.000172
 Ag          2.264041    0.914396   -1.407994
 Ag         -0.561657    1.478336   -2.353440
 Ag          0.476447    2.775316    0.132668
 Ag          2.263042    0.764808    1.496439
 Ag          2.264967   -1.675986   -0.085569
 Ag          0.479092   -1.272693   -2.469535
 Ag         -2.193570    1.753549    0.133499
 Ag         -0.563267    1.298096    2.457097
 Ag          0.477453   -1.502608    2.337428
 Ag         -0.560647   -2.777653   -0.104342
 Ag         -2.192176   -0.761926   -1.587086
 Ag         -2.193038   -0.994893    1.451877
 Ag          1.813317    0.422033   -4.484226
 Ag         -1.607167    4.093795    1.857036
 Ag          4.674236    0.002266    0.001984
 Ag          1.812789   -4.094052    1.878587
 Pt         -4.492081   -0.001711   -0.001170
 Ag         -1.603523   -0.439134   -4.474846
 Ag         -1.604162   -3.657530    2.615558
 Ag          1.809303    3.675706    2.607023
 P         -5.112419   -0.895907   -3.525022
 P         -5.112873   -2.606807    2.535222
 P         -5.114322    3.497578    0.986236
 P         -0.624348    3.440186    5.421238
 P         -0.614734   -6.416867    0.265731
 P         -0.618136    2.975670   -5.690486
 P          0.792911    6.231916    0.080090
 P          0.796065   -3.186798    5.356410
 P          0.800506   -3.044387   -5.437051
 P          5.263778    1.129810   -3.354681
 P          5.264660   -3.468527    0.703796
 P          5.261021    2.345669    2.657409
 Se         -4.642339   -1.922958   -1.575307
 Se         -3.913602    0.785907   -4.237261
 Se         -4.644205   -0.404517    2.449663
 Se         -3.913749   -4.063625    1.433987
 Se         -4.644342    2.321966   -0.877753
 Se         -3.916367    3.272329    2.799281
 Se         -0.448661    1.303428    5.074232
 Se         -0.059290    4.973879    3.919142
 Se         -0.445375   -5.045878   -1.410264
 Se         -0.053700   -5.881566    2.345778
 Se         -0.053862    0.907381   -6.266316
 Se         -0.448139    3.742818   -3.665688
 Se         -1.236540    5.562226   -0.330743
 Se          2.429765    4.737554    0.248950
 Se         -1.234337   -2.498814    4.982394
 Se          2.432059   -2.583236    3.977832
 Se         -1.229755   -3.067617   -4.653812
 Se          2.435449   -2.150832   -4.224824
 Se          5.355274   -0.838938   -2.463637
 Se          3.354724    2.275385   -3.451354
 Se          5.354794   -1.712591    1.963447
 Se          3.356494   -4.125651   -0.241377
 Se          5.353954    2.558261    0.506956
 Se          3.351482    1.855942    3.696748
  H          0.089389   -7.612286   -0.043374
  H         -1.939007   -6.921299    0.372053
  H          1.185469   -4.383231   -5.716863
  H          5.781692   -4.579560    1.422805
  H          6.199387   -3.385490   -0.363829
  H          5.780967    1.062905   -4.676321
  H          6.197857    2.013539   -2.748948
  H          6.195119    1.379596    3.120619
  H          5.777345    3.523930    3.260568
  H          1.176631    7.143031   -0.940496
  H          0.835498    7.086241    1.216131
  H         -6.460640    3.233645    1.357184
  H         -5.212687    4.871478    0.621774
  H         -1.951172    3.782129    5.798272
  H          0.073528    3.772268    6.614155
  H         -5.211570   -2.978239    3.907244
  H         -6.458918   -2.796881    2.120660
  H         -6.458269   -0.441439   -3.481060
  H          0.840645   -4.597809    5.527712
  H          1.179404   -2.758477    6.655858
  H         -5.212384   -1.898500   -4.532484
  H          0.843885   -2.486349   -6.744341
  H         -1.943162    3.133147   -6.179370
  H          0.083629    3.841979   -6.572190
81
PtAg20_C3_IIa_Se
 Ag           0.082080   -0.029150   -0.060440
 Ag          -0.155723    1.712609    2.178625
 Ag          -0.762430    2.608920   -0.572866
 Pt          -2.468116    0.658129    0.776207
 Ag          -0.852101   -1.085060    2.426718
 Ag           1.932010   -0.362608    2.020459
 Ag           2.064978    1.933352    0.126841
 Ag          -1.977600    0.376058   -1.973676
 Ag          -2.019520   -1.963013   -0.163841
 Ag           0.799056   -2.661099    0.494364
 Ag           2.667373   -0.800120   -0.888875
 Ag           1.057151    1.117553   -2.423725
 Ag           0.198058   -1.831720   -2.174419
 Ag           1.259765    4.435666    1.347523
 Ag          -4.543424   -0.641227   -0.851275
 Ag           0.662069    0.210708    4.618192
 Ag           3.572059   -3.012627    1.352538
 Ag          -0.595991   -0.190761   -4.619970
 Ag           1.481051    3.994998   -1.976460
 Ag           2.559972   -3.560180   -1.854297
 Ag          -4.129457   -1.182210    2.176360
 P           1.198769    2.922466   -5.470981
 P           1.158255   -3.403620   -5.217368
 P          -4.331134   -0.118592   -4.424740
 P          -4.595520   -4.384180    0.785531
 P           6.111849   -2.149636   -1.155531
 P          -1.239810    6.272360   -0.419160
 P          -5.542246    2.371122    0.711274
 P           1.548046   -6.093012    0.610724
 P           4.652467    4.313815   -0.181176
 P           1.048435    3.771717    4.948174
 P           3.666646   -1.751269    4.842221
 P          -2.499537   -1.176780    5.643135
 Se           1.802579    0.820887   -5.013615
 Se          -0.112852    3.999015   -4.110814
 Se          -0.856376   -2.801784   -4.451591
 Se           2.974945   -2.624131   -4.326838
 Se          -2.677335    1.388442   -4.367954
 Se          -4.205341   -1.908948   -3.207871
 Se          -2.645947   -4.480959   -0.205977
 Se          -5.858038   -2.574203    0.779849
 Se           5.213746   -0.180734   -1.270379
 Se           4.964362   -3.985506   -0.648729
 Se           0.972594    6.277132   -0.508360
 Se          -2.383968    4.604814   -1.192819
 Se          -6.583911    1.100229   -0.689746
 Se          -4.132327    1.585473    2.298454
 Se           0.886118   -5.567357   -1.393269
 Se           1.589958   -4.579612    2.242485
 Se           4.102843    3.561054   -2.145333
 Se           3.741152    3.462126    1.661939
 Se           2.494300    2.170098    4.793551
 Se          -0.441717    4.135064    3.339001
 Se           1.582130   -2.249874    5.150318
 Se           4.401547   -1.024215    2.870937
 Se          -1.790030    0.859626    5.453468
 Se          -2.575843   -2.535939    3.893363
  H           7.220150   -2.133368   -0.265692
  H           6.775234   -2.463322   -2.373300
  H           6.058344    4.171437   -0.034854
  H           4.466114   -2.866098    5.210968
  H           4.111274   -0.780921    5.780661
  H           1.733935    4.993627    5.181651
  H           0.275134    3.664186    6.135470
  H          -1.769902   -1.891670    6.631041
  H          -3.793765   -1.159931    6.228445
  H          -4.779625    3.381368    0.061609
  H          -6.491283    3.163039    1.418730
  H          -4.558283   -0.476618   -5.782061
  H          -5.509121    0.622352   -4.138180
  H          -5.391977   -5.438476    0.260730
  H          -4.470842   -4.812879    2.135562
  H           1.147983   -4.824974   -5.214260
  H           1.188740   -3.147235   -6.614684
  H           0.636957    2.945293   -6.776353
  H           2.810916   -6.745772    0.579508
  H           0.723024   -7.150721    1.077557
  H           2.415971    3.619556   -5.702412
  H           4.530490    5.729457   -0.121592
  H          -1.667703    7.458800   -1.074489
  H          -1.590538    6.574928    0.924399
81
PtAg20_C3_IIIa_Se
   Ag         0.018818    0.000052    0.000061
   Ag         2.265322    1.521394    0.705732
   Ag        -0.559374    2.539849    1.130005
   Ag         0.476364    0.261567    2.766543
   Ag         2.261930   -1.374861    0.968854
   Ag         2.264266   -0.154789   -1.671264
   Ag         0.480955    2.264060   -1.609706
   Ag        -2.193648    0.118621    1.754885
   Ag        -0.565291   -2.247494    1.633483
   Ag         0.474916   -2.527135   -1.155785
   Ag        -0.561218   -0.290032   -2.764234
   Ag        -2.190897    1.465611   -0.978934
   Ag        -2.194507   -1.575880   -0.778862
   Ag         1.816954    4.496757   -0.216936
   Ag        -1.608593   -1.256902    4.315622
   Ag         4.674341   -0.005282    0.001691
   Ag         1.810513   -2.441573   -3.785960
   Pt        -4.492188    0.005619   -0.002380
   Ag        -1.599241    4.369531   -1.069063
   Ag        -1.606738   -3.107098   -3.248962
   Ag         1.807884   -2.062443    4.006642
   P        -5.109311    3.368044   -1.387867
   P        -5.116098   -2.874292   -2.221001
   P        -5.116422   -0.477099    3.600178
   P        -0.627440   -4.879233    4.173633
   P        -0.617198   -1.173988   -6.313751
   P        -0.611370    6.055819    2.140119
   P         0.794430    0.800678    6.181089
   P         0.791989   -5.755079   -2.392421
   P         0.805881    4.949371   -3.784734
   P         5.266796    3.476865    0.643359
   P         5.262770   -1.190138   -3.335255
   P         5.259714   -2.303022    2.697100
   Se        -4.641208    1.291611   -2.127211
   Se        -3.910287    4.310512    0.176276
   Se        -4.646434   -2.477436   -0.053227
   Se        -3.915412   -1.993723   -3.819630
   Se        -4.643860    1.202095    2.174087
   Se        -3.918686   -2.303869    3.635577
   Se        -0.455760   -4.837932    2.008856
   Se        -0.061728   -3.174551    5.478174
   Se        -0.444895    0.679755   -5.195083
   Se        -0.056789   -3.157164   -5.488672
   Se        -0.048131    6.331661    0.010701
   Se        -0.445236    4.159528    3.186006
   Se        -1.234531    1.115931    5.460002
   Se         2.430809    0.421425    4.725500
   Se        -1.238010   -5.284547   -1.764764
   Se         2.429116   -4.305638   -1.992745
   Se        -1.225120    4.172564   -3.696041
   Se         2.439692    3.875563   -2.727152
   Se         5.357898    2.316147   -1.179423
   Se         3.358021    3.735538    1.763981
   Se         5.353918   -2.189296   -1.419118
   Se         3.354213   -0.347692   -4.118871
   Se         5.354880   -0.144288    2.603089
   Se         3.349259   -3.399671    2.359625
    H         0.085695   -1.038473   -7.541733
    H        -1.942180   -1.349808   -6.796474
    H         1.190918    5.034600   -5.149820
    H         5.779831   -2.058569   -4.333844
    H         6.197191   -0.121221   -3.403919
    H         5.784405    4.775543    0.389968
    H         6.200776    3.002122    1.603932
    H         6.193065   -2.899304    1.806198
    H         5.775789   -2.733789    3.948817
    H         1.179462    1.938634    6.939892
    H         0.835396   -0.204183    7.186505
    H        -6.462282   -0.881683    3.388618
    H        -5.217504    0.077960    4.908549
    H        -1.953251   -5.205321    4.567911
    H         0.072337   -6.012408    4.670224
    H        -5.217727   -4.285018   -2.393252
    H        -6.461385   -2.488259   -2.467954
    H        -6.455428    3.390735   -0.932613
    H         0.835957   -6.126966   -3.764311
    H         1.174221   -6.980070   -1.782296
    H        -5.207664    4.222732   -2.523639
    H         0.850385    6.322962   -3.419269
    H        -1.935023    6.565411    2.228178
    H         0.093577    7.049573    2.872152
81
PtAg20_C3_IIIc_Se
 Ag          0.051270   -0.000438   -0.006221
 Ag         -2.125461   -1.777542    0.122990
 Ag         -2.072296    0.435395   -1.910035
 Ag         -0.158836   -1.820534   -2.103356
 Ag          0.677503   -2.659699    0.681050
 Ag         -0.788786   -0.867120    2.517309
 Ag         -2.428521    1.026420    0.942006
 Ag          0.765742    0.837318   -2.582393
 Ag          2.501770   -1.039996   -0.962326
 Ag          2.108579   -0.372894    1.868470
 Ag          0.199966    1.917319    2.055779
 Ag         -0.659119    2.712035   -0.637069
 Ag          2.192638    1.788933   -0.056975
 Ag         -4.833324   -0.314199   -0.094400
 Ag          2.296158   -1.372634   -3.905419
 Ag         -1.542352   -3.745060    2.283099
 Ag          1.353888    0.140528    4.659601
 Ag          1.707796    3.714966   -2.300707
 Pt         -3.467239    2.844590   -1.163472
 Ag          3.058234    2.435886    2.712078
 Ag          1.783684   -4.009903   -1.841799
 P         -1.433824    5.515531   -2.457953
 P          4.269809    4.682232    0.149771
 P          2.832094    1.928298   -5.281775
 P          5.308461   -3.130178   -2.201741
 P          0.543000    3.714057    5.271431
 P         -5.152294    0.368481   -3.690787
 P         -0.180386   -3.772522   -5.022342
 P          4.986125   -0.423527    3.884172
 P         -5.156995    2.559968    2.189897
 P         -4.959030   -3.734382    1.275221
 P         -0.723730   -2.742183    5.600584
 P          0.471482   -6.301028    0.717780
 Se          0.192370    5.346130   -0.946106
 Se         -2.430225    3.699241   -3.239692
 Se          4.129575    3.117890   -1.436083
 Se          2.733140    4.859300    1.674996
 Se          0.853706    2.675890   -4.568618
 Se          4.028150    0.628904   -4.007001
 Se          5.117241   -1.494829   -0.794871
 Se          3.694776   -3.694926   -3.621455
 Se         -1.024642    3.464746    3.782706
 Se          2.377622    2.459528    5.335203
 Se         -5.552978    1.513604   -1.791760
 Se         -3.269209   -0.666790   -4.003001
 Se          0.216108   -1.684800   -5.497350
 Se         -0.648088   -4.375526   -2.932639
 Se          5.219314    0.977793    2.232780
 Se          3.177572   -1.707521    4.023149
 Se         -3.572773    3.745169    1.121833
 Se         -4.800494    0.393254    2.466558
 Se         -3.984175   -3.048554    3.087858
 Se         -4.456917   -2.853391   -0.702872
 Se          0.333483   -3.986351    4.174493
 Se         -1.114682   -0.594832    5.171986
 Se         -1.526972   -5.561051    0.314779
 Se          2.212982   -4.940841    0.603094
  H         -0.015460    3.648692    6.577170
  H          1.026927    5.050970    5.275782
  H         -5.354029    3.134189    3.476570
  H         -0.063061   -2.815777    6.856349
  H         -1.990486   -3.295230    5.931159
  H         -6.364142   -3.625801    1.453979
  H         -4.817263   -5.140104    1.117955
  H          0.551351   -6.912478    1.998172
  H          0.720865   -7.415611   -0.127398
  H         -1.272494   -4.200404   -5.823996
  H          0.848755   -4.619972   -5.517756
  H          3.624175    3.044381   -5.665639
  H          2.593009    1.332515   -6.550095
  H          6.466002   -2.945735   -3.006646
  H          5.658439   -4.335516   -1.534767
  H          5.556343    4.523665    0.733165
  H          4.423598    5.946961   -0.479914
  H         -0.966745    6.297761   -3.553937
  H          5.184265    0.226207    5.133392
  H          6.102319   -1.302256    3.871867
  H         -2.395397    6.395340   -1.892772
  H         -6.438700    2.780759    1.612262
  H         -5.387641    1.297391   -4.742666
  H         -6.243688   -0.521139   -3.895858
81
CoAg20_T_I_Se
 Co          0.000000    0.000000    0.000000
 Ag          2.341432   -0.004828    1.413549
 Ag         -1.413549    2.341432    0.004828
 Ag          1.413549    2.341432   -0.004828
 Ag          0.004828   -1.413549    2.341432
 Ag         -0.004828    1.413549    2.341432
 Ag          2.341432    0.004828   -1.413549
 Ag         -2.341432   -0.004828   -1.413549
 Ag          1.413549   -2.341432    0.004828
 Ag         -1.413549   -2.341432   -0.004828
 Ag          0.004828    1.413549   -2.341432
 Ag         -0.004828   -1.413549   -2.341432
 Ag         -2.341432    0.004828    1.413549
 Ag          2.687407    2.687407    2.687407
 Se         4.730204    1.036157    2.364285
 Se         2.364285    4.730204    1.036157
 Se         1.036157    2.364285    4.730204
 Ag          2.663518   -2.663518    2.663518
 Se         2.881468   -1.162307    4.890489
 Se         4.890489   -2.881468    1.162307
 Se         1.162307   -4.890489    2.881468
 Se        -1.162307    4.890489    2.881468
 Ag         -2.663518    2.663518    2.663518
 Se         1.162307    4.890489   -2.881468
 Ag          2.663518    2.663518   -2.663518
 Ag         -2.687407    2.687407   -2.687407
 Se        -2.364285    4.730204   -1.036157
 P         4.666165   -0.105842    4.265579
 P         4.265579   -4.666165    0.105842
 Se         2.364285   -4.730204   -1.036157
 Se        -1.036157   -2.364285    4.730204
 P         0.105842   -4.265579    4.666165
 P        -4.666165    0.105842    4.265579
 Se        -2.881468    1.162307    4.890489
 Ag         -2.687407   -2.687407    2.687407
 P         4.265579    4.666165   -0.105842
 Se         4.890489    2.881468   -1.162307
 Se         4.730204   -1.036157   -2.364285
 P         4.666165    0.105842   -4.265579
 Ag          2.687407   -2.687407   -2.687407
 P         0.105842    4.265579   -4.666165
 Se        -1.036157    2.364285   -4.730204
 P        -0.105842    4.265579    4.666165
 P        -4.265579    4.666165    0.105842
 Se        -4.730204   -1.036157    2.364285
 P        -4.666165   -0.105842   -4.265579
 Se        -4.730204    1.036157   -2.364285
 Se        -2.881468   -1.162307   -4.890489
 Ag         -2.663518   -2.663518   -2.663518
 Se         2.881468    1.162307   -4.890489
 Se        -4.890489    2.881468    1.162307
 Se        -4.890489   -2.881468   -1.162307
 P        -4.265579   -4.666165   -0.105842
 Se        -2.364285   -4.730204    1.036157
 Se        -1.162307   -4.890489   -2.881468
 P        -0.105842   -4.265579   -4.666165
 Se         1.036157   -2.364285   -4.730204
  H         4.206036   -5.789882    0.976176
  H         5.321177   -5.071505   -0.756833
  H         5.789882   -0.976176    4.206036
  H         5.071505    0.756833    5.321177
  H         0.976176   -4.206036    5.789882
  H        -0.756833   -5.321177    5.071505
  H        -4.206036   -5.789882   -0.976176
  H        -5.321177   -5.071505    0.756833
  H         0.756833   -5.321177   -5.071505
  H        -5.789882    0.976176    4.206036
  H        -5.071505   -0.756833    5.321177
  H        -4.206036    5.789882    0.976176
  H        -5.321177    5.071505   -0.756833
  H        -0.976176    4.206036    5.789882
  H         0.756833    5.321177    5.071505
  H        -5.789882   -0.976176   -4.206036
  H        -5.071505    0.756833   -5.321177
  H        -0.756833    5.321177   -5.071505
  H         0.976176    4.206036   -5.789882
  H         4.206036    5.789882   -0.976176
  H         5.321177    5.071505    0.756833
  H         5.789882    0.976176   -4.206036
  H         5.071505   -0.756833   -5.321177
  H        -0.976176   -4.206036   -5.789882
81
CoAg20_T_II_Se
  Ag         0.010311    0.011732   -0.016258
  Co         1.662757    1.082847   -1.773858
  Ag        -2.732749    0.552867   -0.419515
  Ag        -0.858306    0.119783   -2.686224
  Ag         1.669979    2.228646    0.671731
  Ag        -0.643496    2.551523   -0.973720
  Ag         1.350906   -1.568476   -1.986613
  Ag        -1.726609   -1.078066    1.933953
  Ag         2.792714   -0.413142    0.229570
  Ag         1.018334   -0.129973    2.562847
  Ag        -1.461758   -2.149850   -0.953916
  Ag         0.653004   -2.498122    0.986631
  Ag        -1.227850    1.784946    1.752826
  Ag        -0.030617    2.657186   -3.784499
  Se         2.474550    1.973780   -3.634616
  Se        -2.067256    1.324827   -4.857381
  Se        -0.646212    4.913377   -2.451116
  Ag         4.189716    1.832526   -0.731406
  Se         5.227371    4.123105   -1.850729
  Se         5.701023   -0.217845   -1.899893
  Se         4.936382    2.088877    2.026627
  Se        -4.181365    3.544833   -2.197158
  Ag        -3.270904    3.297230    0.329375
  Se        -3.515478   -2.382120   -3.802696
  Ag        -0.805756   -2.605115   -3.757516
  Ag        -4.176785   -1.957721    0.475857
  Se        -5.260382   -0.223537   -1.189839
  P         3.407154    4.068636   -3.019693
  P         6.262895   -1.246900   -0.100494
  Se         4.723920   -2.026440    1.325293
  Se         2.025656    4.559703    2.005916
  P         4.218150    4.119718    2.073334
  P        -2.216700    4.755548    3.505912
  Se        -1.949571    5.351618    1.442016
  Ag         0.991326    2.744883    3.592723
  P        -1.102052   -0.028435   -6.334810
  Se         0.452728   -1.439166   -5.804818
  Se         3.414041   -3.115669   -2.963501
  P         2.101565   -4.779414   -3.624193
  Ag         3.180379   -3.339546   -0.347539
  P        -3.933870   -4.110193   -2.563699
  Se        -3.201236   -4.217846   -0.466442
  P        -2.827731    5.144476   -2.732506
  P        -6.227296    1.149000    0.278748
  Se        -1.563895    2.761291    4.264409
  P        -3.711382   -3.423168    3.905633
  Se        -4.255896   -1.439624    3.060432
  Se        -1.938123   -4.501793    3.291218
  Ag        -0.123533   -2.549559    3.814664
  Se         0.066240   -4.989183   -2.893038
  Se        -5.132696    2.067233    1.904091
  Se        -0.844729   -0.782826    5.741035
  P         1.144166   -0.050317    6.174136
  Se         2.482364    0.814128    4.603060
  Se         2.402851   -3.476290    3.994694
  P         2.139452   -5.225529    2.744650
  Se         1.428115   -5.076096    0.639218
   H         7.116857   -0.455208    0.717137
   H         7.137876   -2.330349   -0.393484
   H         3.546025    4.864068   -4.200404
   H         2.353199    4.779284   -2.382164
   H         4.752677    4.876608    0.991891
   H         4.749297    4.804260    3.202361
   H         1.936670   -1.051508    6.801461
   H         1.055103    0.895849    7.231795
   H         3.354787   -5.963972    2.742803
   H        -3.577419    4.856088    3.908814
   H        -1.633909    5.746924    4.342091
   H        -6.871614    2.130083   -0.524803
   H        -7.357871    0.476802    0.818423
   H        -3.179581    6.362946   -2.087424
   H        -3.056829    5.503079   -4.089161
   H        -3.731403   -3.227741    5.314623
   H        -4.830506   -4.288247    3.758723
   H        -5.336789   -4.342630   -2.552838
   H        -3.481285   -5.311137   -3.176931
   H        -2.196027   -0.678215   -6.971023
   H        -0.622429    0.764998   -7.412551
   H         2.127999   -4.750396   -5.046118
   H         2.775993   -6.008406   -3.385338
   H         1.273316   -6.171160    3.360795
81
CoAg20_T_IIIa_Se
  Ag        -0.000345    0.000084   -0.075029
  Ag        -0.124325   -1.711044   -2.323797
  Ag         0.287123    2.746907   -0.717965
  Ag        -1.419964    0.964634   -2.323268
  Ag         2.234971   -1.621858   -0.718434
  Ag         1.544938    0.748761   -2.322707
  Ag        -2.522710   -1.124138   -0.719712
  Ag         0.264466    1.654035    2.165994
  Ag        -0.259199   -2.766467    0.370004
  Ag         1.300056   -1.057595    2.164875
  Ag        -2.266515    1.607244    0.371267
  Ag        -1.565942   -0.598674    2.165009
  Ag         2.524886    1.158998    0.372011
  Co         0.000459    0.001297   -4.510397
  Se        -0.839811   -2.090004   -4.833829
  Se        -1.390672    1.774618   -4.832959
  Se         2.231965    0.318206   -4.831789
  Ag         1.226218   -4.275924   -1.613377
  Se         2.549794   -3.986962   -3.877835
  Se        -1.154569   -5.557215   -1.643987
  Se         2.825739   -5.007399    0.480709
  Se         2.185215    4.203527   -3.876531
  Ag         3.091332    3.199053   -1.610793
  Se        -4.236250    3.780698   -1.640524
  Ag        -4.316169    1.078096   -1.612327
  Ag        -1.209834    4.205433    1.514156
  Se        -0.670352    5.301350   -0.812840
  P         0.815955   -3.687109   -5.175101
  P        -1.176516   -6.211526    0.416380
  Se        -1.049493   -4.767407    2.108919
  Se         4.926315   -2.069134   -0.813426
  P         4.643185   -4.240579   -0.411365
  P         5.966082    2.088166    0.422614
  Se         5.391602    1.777722   -1.638279
  Ag         4.246883   -1.055041    1.513994
  P        -3.601782    1.139547   -5.174558
  Se        -4.729570   -0.211103   -3.877237
  Se        -4.256594   -3.230316   -0.815437
  P        -5.994773   -1.899183   -0.410910
  Ag        -3.037289   -3.150988    1.511392
  P        -4.791338    4.124265    0.420410
  Se        -3.603209    3.291128    2.111746
  P         2.789917    2.550333   -5.172931
  P         1.352344    6.140548   -0.411292
  Se         4.650901    1.474371    2.113755
  P        -0.466920    3.560043    5.151444
  Se         0.709130    4.072048    3.322876
  Se        -1.831416    1.883765    5.227426
  Ag        -0.000684   -0.001792    4.550487
  Se        -5.748326    0.057451    0.482282
  Se         2.923549    4.950065    0.483604
  Se         2.547172    0.640862    5.228613
  P         3.317202   -1.378660    5.150779
  Se         3.171900   -2.651902    3.321479
  Se        -0.718286   -2.530665    5.225700
  P        -2.852250   -2.187400    5.149183
  Se        -3.882769   -1.423495    3.320761
   H        -0.141178   -7.152542    0.673605
   H        -2.319006   -7.031660    0.628341
   H         0.130867   -4.921123   -5.392741
   H         1.340013   -3.486872   -6.483832
   H         4.913266   -4.877996   -1.653477
   H         5.754365   -4.686832    0.356170
   H         2.763911   -2.179293    6.188458
   H         4.681721   -1.359469    5.550717
   H        -3.517874   -3.378913    5.548543
   H         6.260165    3.456105    0.679268
   H         7.248475    1.511542    0.636700
   H         1.770445    6.690473   -1.654220
   H         1.183977    7.327530    0.354041
   H         4.201232    2.571792   -5.390290
   H         2.355465    2.904430   -6.481902
   H         0.502776    3.480029    6.189339
   H        -1.165609    4.732007    5.552177
   H        -4.931108    5.523433    0.634002
   H        -6.123596    3.697023    0.677583
   H        -4.327368    2.349997   -5.393275
   H        -3.690084    0.584914   -6.483015
   H        -6.682976   -1.813388   -1.652305
   H        -6.936361   -2.638542    0.357027
   H        -3.268482   -1.308621    6.187656
81
CoAg20_T_IIIb_Se
  Ag         -0.000072    0.000144   -0.074918
  Ag          0.764421    1.491972    2.165170
  Ag         -1.052670    1.355631   -2.323025
  Ag          1.122502    2.523032   -0.719114
  Ag         -1.673583   -0.083609    2.165706
  Ag         -1.658296    2.229772    0.370643
  Ag          2.760096    0.321558    0.370369
  Ag         -0.648485   -1.589591   -2.322588
  Ag          0.909918   -1.407222    2.165405
  Ag         -1.101735   -2.550839    0.371255
  Ag          1.700005    0.233054   -2.323170
  Ag          1.623651   -2.233666   -0.718185
  Ag         -2.746527   -0.289242   -0.717884
  Ag          0.149292    4.373958    1.512562
  Se          1.934491    3.654199    3.320240
  Se          1.000571    5.248540   -0.815053
  Se         -2.408915    4.245219    2.111141
  Ag          0.000595    0.000689    4.550991
  Se         -1.157035    2.360251    5.227614
  Se          2.622733   -0.176433    5.227913
  Se         -1.463946   -2.181520    5.228343
  Se         -2.859546    4.903768   -1.641304
  Ag         -3.771668    2.358124   -1.612420
  Se          3.373537    3.319366   -3.879497
  Ag          3.927871    2.086352   -1.613456
  Co         -0.000677   -0.000846   -4.509910
  Se         -0.772911    2.116781   -4.832504
  P          0.658645    3.532656    5.149611
  P          2.730009   -2.335106    5.150377
  Se          2.197625   -3.501265    3.321234
  Se         -4.130755   -0.151255    3.321679
  P         -3.387024   -1.195104    5.150987
  P         -6.287836    0.045073   -0.409858
  Se         -5.449346    1.830601    0.482191
  Ag         -3.861945   -2.057607    1.514181
  P          3.183453    5.422309   -0.412782
  Se          4.310358    3.803979    0.480508
  Se          4.880555   -0.035506    2.111326
  P          6.320245    0.141118    0.419481
  Ag          3.713539   -2.315628    1.513208
  P          3.438581    1.559625   -5.175231
  Se          2.219099   -0.390971   -4.832482
  P         -3.281826    5.403500    0.419200
  P         -3.071796    2.196556   -5.174448
  Se         -5.045639   -1.758062   -0.813036
  P         -0.369709   -3.759850   -5.173756
  Se         -1.448789   -1.728145   -4.831648
  Se          1.187486   -4.582414   -3.878455
  Ag         -0.156706   -4.445454   -1.611859
  Se          5.676175    0.023413   -1.640881
  Se         -4.562437    1.260494   -3.877855
  Se         -2.817567   -4.928477   -1.639016
  P         -3.037711   -5.543988    0.421639
  Se         -2.470880   -4.208361    2.113067
  Se          1.139982   -5.634715    0.482060
  P          3.105174   -5.467773   -0.410940
  Se          4.045322   -3.490261   -0.814103
   H          1.956288   -2.925171    6.188226
   H          4.033555   -2.739120    5.550118
   H          1.556665    3.158004    6.187480
   H          0.356680    4.863650    5.548988
   H         -3.511126   -0.229912    6.188751
   H         -4.388639   -2.121968    5.550907
   H         -2.341625   -6.757720    0.678335
   H         -4.376822   -5.972996    0.635124
   H          4.024240   -6.235425    0.356531
   H         -6.916062    0.338436   -1.651368
   H         -7.411698   -0.366730    0.358467
   H         -3.387602    3.572060   -5.392946
   H         -3.327042    1.696641   -6.483044
   H         -4.680938    5.408392    0.676221
   H         -2.983061    6.777677    0.631891
   H         -1.403622   -4.720884   -5.390455
   H          0.189363   -3.731968   -6.483011
   H          3.133750    2.030042   -6.484145
   H          4.787647    1.144791   -5.393066
   H          3.751284    5.817980   -1.655002
   H          3.389348    6.602349    0.354090
   H          7.023493    1.350813    0.675721
   H          7.361364   -0.804082    0.632870
   H          3.164551   -6.158040   -1.652733
81
CoAg20_C3_I_Se
  Co             0.000000    0.000000    0.010308
  Ag             1.656305   -0.222765    2.166870
  Ag             2.698217   -0.309875   -0.501060
  Ag             1.637778    2.114333    0.507222
  Ag            -0.635232    1.545784    2.166870
  Ag            -1.021073   -1.323019    2.166870
  Ag             1.012177   -2.475524    0.507222
  Ag             1.023938    1.326287   -2.152496
  Ag            -1.080749    2.491662   -0.501060
  Ag            -2.649955    0.361191    0.507222
  Ag            -1.617468   -2.181787   -0.501060
  Ag             0.636629   -1.549900   -2.152496
  Ag            -1.660567    0.223613   -2.152496
  Ag             3.646788   -2.544063    1.666501
  Ag             1.000644    4.244801   -1.584802
  Ag             0.000000    0.000000    4.596430
  Ag            -4.026617   -1.886180    1.666501
  Ag             0.000000    0.000000   -4.644458
  Ag             3.175783   -2.988984   -1.584802
  Ag            -4.176427   -1.255817   -1.584802
  Ag             0.379829    4.430242    1.666501
  P            2.411079   -2.750234   -5.106966
  P           -3.587312   -0.712939   -5.106966
  P            1.176233    3.463172   -5.106966
  P           -2.187022    6.045779   -0.183761
  P           -4.142287   -4.916906   -0.183761
  P            6.329309   -1.128873   -0.183761
  P            3.859033    5.054463    0.460396
  P           -6.306809    0.814789    0.460396
  P            2.447777   -5.869252    0.460396
  P            3.083645   -1.729556    5.258638
  P           -3.039662   -1.805737    5.258638
  P           -0.043983    3.535293    5.258638
  Se            0.234048   -2.631169   -4.666619
  Se            3.853816   -1.724568   -3.848611
  Se           -2.395683    1.112894   -4.666619
  Se           -3.420427   -2.475219   -3.848611
  Se            2.161636    1.518276   -4.666619
  Se           -0.433389    4.199786   -3.848611
  Se           -3.034315    4.243396   -1.019854
  Se            0.000000    6.376586   -0.075077
  Se           -2.157732   -4.749492   -1.019854
  Se           -5.522285   -3.188293   -0.075077
  Se            5.522285   -3.188293   -0.075077
  Se            5.192047    0.506096   -1.019854
  Se            3.651334    4.460351   -1.613800
  Se            2.984431    3.872956    2.121332
  Se           -5.688444    0.931973   -1.613800
  Se           -4.846294    0.648115    2.121332
  Se            2.037110   -5.392324   -1.613800
  Se            1.861863   -4.521071    2.121332
  Se            1.035961   -2.420740    5.204593
  Se            3.994267   -0.684101    3.529770
  Se           -2.614403    0.313201    5.204593
  Se           -2.589582   -3.117086    3.529770
  Se            1.578442    2.107539    5.204593
  Se           -1.404684    3.801187    3.529770
   H           -4.112215   -5.474102    1.124804
   H           -4.858476   -5.940046   -0.866953
   H            1.853577   -7.128418    0.750158
   H           -4.406300   -1.993031    5.603280
   H           -2.406572   -2.437598    6.364602
   H            3.929165   -2.819452    5.603280
   H            3.314307   -0.865353    6.364602
   H           -0.907736    3.302951    6.364602
   H            0.477135    4.812483    5.603280
   H            5.246603    5.169453    0.750158
   H            3.458352    6.408006    0.641953
   H            0.734996    3.443407   -6.459368
   H            2.235639    4.407930   -5.207384
   H           -2.714992    7.177587   -0.866953
   H           -2.684604    6.298334    1.124804
   H           -4.935199   -0.267845   -5.207384
   H           -3.349576   -1.085178   -6.459368
   H            2.614580   -2.358229   -6.459368
   H           -7.278672   -0.208982    0.641953
   H           -7.100179    1.958964    0.750158
   H            2.699560   -4.140085   -5.207384
   H            3.820320   -6.199024    0.641953
   H            7.573469   -1.237541   -0.866953
   H            6.796819   -0.824231    1.124804
81
CoAg20_C3_IIb_Se
  Ag          0.019581   -0.073943   -0.047908
  Co          1.412038    0.621170    2.068202
  Ag          2.670346    1.023206   -0.378011
  Ag          0.461143    2.656531    0.486902
  Ag         -1.291815    1.108567    2.163124
  Ag         -0.217970   -1.559428    2.361221
  Ag          2.145357   -1.697424    0.800469
  Ag          0.439722    1.665523   -2.198628
  Ag         -2.100605    1.649812   -0.749442
  Ag         -2.535050   -1.054294    0.396282
  Ag         -0.332213   -2.788569   -0.428056
  Ag          1.671016   -1.278902   -1.981402
  Ag         -1.538219   -0.810726   -2.281109
  Ag          4.196487   -0.124666    1.899725
  Ag         -1.091742    4.085799   -1.807618
  Ag         -0.032035    0.340387    4.557912
  Ag         -2.748451   -3.661646    1.761013
  Ag          0.388860   -0.309165   -4.567101
  Ag          4.453239   -1.192751   -1.065998
  Ag         -2.988242   -3.188938   -1.605331
  Ag         -1.981381    4.083849    1.174046
  P          3.787654   -1.840243   -4.669569
  P         -2.616839   -2.431389   -5.253428
  P          0.047787    3.354640   -5.251188
  P         -4.991515    3.885685   -0.602990
  P         -1.305464   -6.345200   -0.365664
  P          6.028264    2.238276    0.013097
  P          0.647534    6.527720    0.262774
  P         -5.962080   -2.254078    0.391576
  P          5.243889   -3.727285    1.361751
  P          2.993302    1.343999    5.264320
  P         -1.590937   -2.959280    5.288009
  P         -2.634109    3.144933    4.820122
  Se          1.699465   -2.578445   -4.385303
  Se          4.520784   -0.126037   -3.555643
  Se         -2.221589   -0.267211   -4.871285
  Se         -1.872978   -3.998247   -3.961430
  Se          1.681076    1.978400   -4.569679
  Se         -1.905629    3.358368   -4.331015
  Se         -4.719371    1.783054   -1.099202
  Se         -3.361393    5.374160   -0.712059
  Se          0.511102   -5.222130    0.019078
  Se         -3.318981   -5.478884   -0.085440
  Se          6.436764    0.116606    0.487749
  Se          4.412858    2.831977   -1.298870
  Se          0.707772    6.060120   -1.847883
  Se          0.429344    4.996738    1.863237
  Se         -5.475907   -2.129148   -1.711305
  Se         -4.539687   -1.713153    2.032379
  Se          4.947163   -3.801952   -0.784663
  Se          3.816108   -2.721415    2.719289
  Se          2.108826   -0.486839    5.995442
  Se          2.954099    1.936274    3.007551
  Se         -2.401721   -0.965569    5.238934
  Se         -0.779662   -3.952114    3.459645
  Se         -0.552035    2.997314    5.319202
  Se         -3.440265    2.569714    2.818227
   H         -1.255044   -7.554611    0.382010
   H         -1.317822   -6.876100   -1.685399
   H          5.376940   -5.064376    1.827698
   H         -2.540673   -3.847293    5.865481
   H         -0.533554   -3.069752    6.232480
   H          4.348406    1.459463    5.699536
   H          2.446105    2.478866    5.934093
   H         -3.446519    2.407091    5.725864
   H         -3.100768    4.461904    5.084711
   H          1.827852    7.247460    0.596314
   H         -0.325888    7.532841    0.522894
   H         -0.090575    3.177918   -6.655885
   H          0.642068    4.646487   -5.219978
   H         -6.049189    4.397708   -1.405728
   H         -5.574842    4.014736    0.688014
   H         -4.029518   -2.513700   -5.398616
   H         -2.214721   -2.719410   -6.587215
   H          3.981315   -1.619350   -6.061819
   H         -6.476103   -3.538927    0.723338
   H         -7.117296   -1.461513    0.631973
   H          4.605018   -2.989737   -4.485294
   H          6.542691   -3.233172    1.669556
   H          7.247326    2.767567   -0.495150
   H          5.951353    2.922449    1.256934
81
CoAg20_C3_IIIb_Se
  Ag         -0.000193    0.000017    0.051968
  Ag          0.524364    1.609664    2.375418
  Ag          0.829583    2.657390   -0.389925
  Ag         -1.841517    2.026586    0.602505
  Ag         -1.651039   -0.352628    2.378802
  Ag          1.135813   -1.255460    2.375357
  Ag          2.676559    0.582495    0.596828
  Ag         -1.165477    1.263371   -2.152485
  Ag         -2.717370   -0.610063   -0.384094
  Ag         -0.832861   -2.608544    0.602573
  Ag          1.885651   -2.047959   -0.390132
  Ag          1.672905    0.374257   -2.155971
  Ag         -0.516524   -1.639212   -2.152459
  Ag          3.114363    3.240542    1.665643
  Ag         -4.009304    1.814191   -1.515510
  Co          0.006144    0.001274    4.511035
  Ag          1.253000   -4.314448    1.670114
  Ag         -0.006188   -0.001395   -4.561773
  Ag          3.573458    2.562761   -1.525678
  Ag          0.429769   -4.377857   -1.519823
  Ag         -4.359595    1.075182    1.675762
  P         3.177047    1.790854   -5.089174
  P        -0.047794   -3.656398   -5.082905
  P        -3.150828    1.860055   -5.081154
  P        -6.364930   -1.052430   -0.268805
  P         4.093213   -4.985896   -0.283117
  P         2.270410    6.037854   -0.282779
  P        -4.183563    4.663723    0.764300
  P        -1.944813   -5.955706    0.764815
  P         6.131683    1.292618    0.751816
  P         2.143104    2.891876    5.115954
  P         1.443006   -3.292705    5.118719
  P        -3.564359    0.406428    5.123768
  Se         2.640934   -0.321717   -4.698930
  Se         2.431447    3.374735   -3.786709
  Se        -1.607432   -2.133913   -4.692663
  Se         1.699722   -3.799912   -3.784415
  Se        -1.052323    2.451471   -4.694764
  Se        -4.146756    0.421505   -3.777459
  Se        -4.721988   -2.218292   -1.065071
  Se        -6.305487    1.157746   -0.116807
  Se         4.280590   -2.977836   -1.073866
  Se         2.149360   -6.038915   -0.126412
  Se         4.155126    4.881648   -0.131589
  Se         0.437208    5.196345   -1.072748
  Se        -3.569546    4.411077   -1.316576
  Se        -3.301407    3.452612    2.420078
  Se        -2.038855   -5.295839   -1.315229
  Se        -1.332724   -4.587259    2.420008
  Se         5.602518    0.883082   -1.327391
  Se         4.644659    1.136662    2.410356
  Se         2.163604    0.635762    4.941005
  Se         1.347509    4.085805    3.415025
  Se        -0.521942   -2.183880    4.944816
  Se         2.871411   -3.203811    3.414786
  Se        -1.620928    1.552186    4.945268
  Se        -4.204398   -0.878856    3.423739
   H         4.689480   -5.087545    1.003844
   H         4.948735   -5.848918   -1.023630
   H         7.210576    0.426526    1.081719
   H         1.271346   -4.656668    5.511650
   H         2.197045   -2.817138    6.229678
   H         3.411386    3.424618    5.505660
   H         1.357431    3.306714    6.229335
   H        -3.528657   -0.481874    6.236685
   H        -4.658944    1.238389    5.516189
   H        -3.971843    6.030850    1.094592
   H        -5.602319    4.608391    0.869448
   H        -3.263534    1.395723   -6.421039
   H        -3.890600    3.071354   -5.176055
   H        -7.543087   -1.364373   -1.003453
   H        -6.744787   -1.515845    1.020832
   H        -0.727684   -4.902506   -5.174823
   H         0.406572   -3.522637   -6.424267
   H         2.828765    2.118634   -6.428885
   H        -1.187276   -7.156825    0.866985
   H        -3.233650   -6.456245    1.098425
   H         4.595771    1.825872   -5.186602
   H         6.793016    2.549308    0.853564
   H         2.587988    7.212106   -1.021240
   H         2.061807    6.601854    1.005838
81
CoAg20_C3_IIId_Se
 Ag          0.036848   -0.060597    0.030714
 Ag          0.666802    0.701654    2.688390
 Ag          2.848387   -0.003772    0.869554
 Ag          1.306654    2.405384    0.247554
 Ag         -1.490387    2.015251    1.190982
 Ag         -1.700348   -0.740180    2.166241
 Ag          0.985898   -2.042310    1.794423
 Ag          1.937634    0.648503   -1.889904
 Ag         -0.887129    1.934704   -1.733793
 Ag         -2.707061   -0.037519   -0.600769
 Ag         -1.163079   -2.570352   -0.130520
 Ag          1.645975   -2.203085   -0.931491
 Ag         -0.737637   -0.906667   -2.506946
 Co          2.897992   -1.024597    3.477340
 Ag          1.377521    3.495766   -2.596659
 Ag         -1.778360    1.586355    4.040953
 Ag         -4.444576   -1.946177    0.773107
 Ag          1.832522   -1.661384   -3.904486
 Ag          3.794387   -2.705572    1.092346
 Ag         -3.209357   -2.424179   -2.283800
 Ag         -0.460723    4.668577   -0.187729
 P          4.250639   -3.980016   -2.363419
 P         -1.313223   -2.940210   -5.372510
 P          2.975946    1.574084   -5.243597
 P         -2.243382    5.040932   -3.224745
 P         -3.579927   -5.448871   -0.124125
 P          6.008731    0.426042    2.091887
 P          3.192049    5.494642   -0.093803
 P         -6.008373   -0.086504   -2.067624
 P          2.609022   -4.864942    3.604800
 P          1.069527    0.918058    6.189795
 P         -4.573631   -0.639333    4.276212
 P         -2.483143    5.038705    2.939793
 Se          2.094612   -4.074912   -2.917826
 Se          5.017505   -2.254378   -1.292943
 Se         -0.346856   -0.935432   -5.203789
 Se         -1.649917   -4.182867   -3.631132
 Se          3.796662    0.094902   -3.790198
 Se          0.977860    2.392461   -5.007959
 Se         -2.695847    2.935315   -3.443522
 Se         -0.251618    5.769765   -2.579392
 Se         -1.756874   -4.899166    0.914536
 Se         -5.025064   -3.945643   -0.861801
 Se          5.130512   -1.442200    3.067232
 Se          5.126212    1.287475    0.296641
 Se          3.765680    4.359542   -1.850982
 Se          1.699491    4.797270    1.405356
 Se         -4.642586   -0.607846   -3.667381
 Se         -5.331349    0.438511   -0.009511
 Se          3.358740   -5.293266    1.612502
 Se          1.641708   -2.815806    4.202369
 Se         -0.944902    0.080034    6.054974
 Se          2.606109    1.018681    4.392650
 Se         -4.460424    1.395150    3.558859
 Se         -3.575825   -2.329967    3.212585
 Se         -0.918421    4.173525    4.141936
 Se         -2.875443    4.348522    0.864070
  H         -4.310031   -6.366579    0.681700
  H         -3.308504   -6.274240   -1.250444
  H          1.710506   -5.902691    3.992389
  H         -5.939040   -1.002767    4.439292
  H         -4.115916   -0.737823    5.618691
  H          1.707922    0.245589    7.271933
  H          1.027979    2.235463    6.742437
  H         -3.747440    4.946427    3.584761
  H         -2.323141    6.450901    2.893051
  H          4.373943    5.770307    0.645976
  H          2.812312    6.818692   -0.451106
  H          3.090224    1.021119   -6.549107
  H          3.950888    2.607028   -5.325402
  H         -2.518301    5.710871   -4.449916
  H         -3.189672    5.680855   -2.377080
  H         -2.525522   -2.712689   -6.081331
  H         -0.598594   -3.700606   -6.339437
  H          5.019102   -4.199505   -3.541152
  H         -7.024906   -1.072453   -1.928132
  H         -6.794011    1.015959   -2.501158
  H          4.506067   -5.191991   -1.664701
  H          3.629226   -5.089344    4.575198
  H          7.410433    0.225745    1.904897
  H          6.051808    1.411551    3.119313
81
CoAg20_C3_IIa_Se
  Ag         -0.027008   -0.028042   -0.083284
  Ag          1.184499    1.653091   -1.937781
  Ag          2.227081   -1.009094   -1.429426
  Co         -0.270906   -0.767115   -2.777847
  Ag         -1.607226    1.673990   -1.644562
  Ag          0.063832    2.695963    0.725657
  Ag          2.403662    0.986099    0.811701
  Ag         -0.087659   -2.743506   -1.014771
  Ag         -2.467461   -1.011816   -1.081188
  Ag         -2.289769    0.907898    1.183026
  Ag          0.240010    0.514591    2.698568
  Ag          1.639656   -1.740170    1.368740
  Ag         -1.466760   -1.778337    1.563989
  Ag          4.522613    1.479984   -1.071475
  Ag         -2.180894   -3.003954   -3.078907
  Ag         -0.234007    4.293985   -1.605709
  Ag         -1.747936    2.865129    3.227968
  Ag          0.068545   -4.380219    1.534779
  Ag          4.367786   -1.213283    0.561148
  Ag         -2.247532   -0.273310    3.941363
  Ag         -2.715405    0.125057   -3.824962
  P          3.718468   -4.446340    2.253944
  P         -2.215039   -3.888076    4.404374
  P         -1.067181   -6.277502   -1.579593
  P         -5.686265   -1.577885   -2.871026
  P          0.233741    1.976069    6.048879
  P          5.748166   -1.164720   -3.080263
  P          0.752998   -1.115895   -5.576458
  P         -5.282853    1.562685    3.128107
  P          5.636028    1.668553    2.465849
  P          3.257366    4.694743   -2.563601
  P         -1.301661    6.082651    1.463172
  P         -2.941411    4.104808   -4.017650
  Se          1.895585   -3.654395    3.283369
  Se          4.177407   -3.913577    0.206664
  Se         -2.463434   -4.234948    2.218601
  Se         -0.939366   -2.312176    5.157013
  Se          0.795539   -5.313788   -0.799724
  Se         -2.951400   -5.256921   -1.896744
  Se         -5.055809   -1.460979   -0.796982
  Se         -4.275148   -1.903578   -4.542590
  Se          1.641611    0.729064    4.985797
  Se         -1.953084    1.888082    5.685976
  Se          6.436326   -0.338286   -1.155435
  Se          3.765889   -2.050898   -3.313181
  Se          0.338244   -2.705632   -4.029801
  Se         -0.205910    0.709713   -4.703927
  Se         -4.870465   -0.536312    3.475723
  Se         -4.053220    2.847079    1.781253
  Se          5.236568   -0.394166    2.983493
  Se          4.281355    2.905354    1.200424
  Se          2.152778    5.338808   -0.826940
  Se          3.366481    2.551827   -3.184298
  Se         -2.372742    5.324583   -0.259886
  Se          0.003628    4.787696    2.678862
  Se         -0.779462    4.206191   -4.220970
  Se         -3.929493    2.474711   -2.922616
   H          0.587101    3.350900    5.955765
   H          0.395786    1.777456    7.448801
   H          5.799406    2.405720    3.670409
   H         -2.241347    6.711054    2.325654
   H         -0.489910    7.197586    1.114850
   H          4.594492    5.166812   -2.467602
   H          2.827943    5.371558   -3.738536
   H         -3.442125    5.311415   -3.455898
   H         -3.502207    4.180339   -5.322775
   H          2.159534   -0.910520   -5.534176
   H          0.598324   -1.375487   -6.996116
   H         -1.327531   -7.413692   -0.766173
   H         -0.622063   -6.925926   -2.765722
   H         -6.684821   -2.583567   -3.001735
   H         -6.449424   -0.434880   -3.237887
   H         -3.543288   -3.778747    4.902271
   H         -1.831658   -5.127486    4.987517
   H          3.703997   -5.863339    2.382647
   H         -5.409230    2.264605    4.359834
   H         -6.617604    1.673340    2.650024
   H          4.790979   -4.130542    3.134143
   H          6.942762    1.808087    1.918544
   H          6.729873   -2.116560   -3.476827
   H          5.972873   -0.166431   -4.069052
81
CoAg20_C3_IIIa_Se
  Ag          0.000249   -0.000012   -0.087507
  Ag          1.677644    0.160654    2.135484
  Ag          2.783030    0.222183   -0.688200
  Ag          1.193301    2.520448    0.344250
  Ag         -0.971393    1.364318    2.143134
  Ag         -0.689394   -1.531757    2.139578
  Ag          1.588568   -2.293074    0.338089
  Ag          0.673017    1.593570   -2.301360
  Ag         -1.585324    2.301123   -0.674702
  Ag         -2.777845   -0.228476    0.352150
  Ag         -1.201604   -2.521539   -0.680483
  Ag          1.033241   -1.380660   -2.305598
  Ag         -1.723049   -0.206008   -2.296691
  Ag          4.157683   -1.713543    1.613073
  Ag          0.231576    4.454466   -1.670937
  Ag          0.011779   -0.004835    4.516790
  Ag         -3.556763   -2.742713    1.630568
  Co         -0.012064    0.004448   -4.456912
  Ag          3.734417   -2.428571   -1.687030
  Ag         -3.978312   -2.020280   -1.665736
  Ag         -0.589775    4.451572    1.630144
  P          2.806412   -2.352691   -5.228005
  P         -3.465761   -1.259197   -5.210051
  P          0.614450    3.626321   -5.217712
  P         -3.224523    5.547193   -0.777679
  P         -3.194595   -5.562227   -0.790786
  P          6.415757    0.018622   -0.802329
  P          2.769679    5.699444    0.680025
  P         -6.318832   -0.453428    0.695927
  P          3.555249   -5.247429    0.667474
  P          3.543419   -0.510723    5.125777
  P         -2.189357   -2.809862    5.137063
  P         -1.313694    3.303790    5.141367
  Se          0.541431   -2.186629   -4.775743
  Se          4.350569   -1.372744   -4.037994
  Se         -2.187973    0.619952   -4.765432
  Se         -3.383706   -3.085303   -4.018690
  Se          1.606703    1.581352   -4.775212
  Se         -0.999910    4.471440   -4.017487
  Se         -3.910197    3.522723   -0.417671
  Se         -1.234886    6.290512   -0.151512
  Se         -1.097757   -5.146500   -0.432209
  Se         -4.831585   -4.214191   -0.153357
  Se          6.063521   -2.076537   -0.178065
  Se          5.004767    1.624594   -0.443868
  Se          2.834850    5.086474   -1.393782
  Se          1.994199    4.346717    2.265588
  Se         -5.825921   -0.082069   -1.377575
  Se         -4.755599   -0.454524    2.277483
  Se          2.982668   -4.999356   -1.404005
  Se          2.777699   -3.898641    2.255394
  Se          1.851353   -1.837317    5.324600
  Se          4.136743    0.400307    3.178478
  Se         -2.491126   -0.681119    5.336794
  Se         -1.707748   -3.780314    3.187606
  Se          0.682129    2.501628    5.330625
  Se         -2.405034    3.370503    3.197557
   H         -3.498906   -6.850435   -0.268438
   H         -3.431457   -5.791801   -2.173941
   H          3.215805   -6.565924    1.078277
   H         -3.322725   -3.485580    5.667235
   H         -1.181408   -3.268950    6.029681
   H          4.696934   -1.156850    5.649329
   H          3.439859    0.587616    6.023814
   H         -2.210111    2.660242    6.039022
   H         -1.330036    4.623377    5.671114
   H          4.082598    6.062702    1.088306
   H          2.110672    6.951678    0.831637
   H          0.134160    3.587809   -6.557198
   H          1.669645    4.574701   -5.380000
   H         -3.313424    5.868796   -2.159890
   H         -4.185042    6.453931   -0.248365
   H         -4.815537   -0.818680   -5.362391
   H         -3.200102   -1.649573   -6.552980
   H          3.007700   -1.923199   -6.570195
   H         -7.073037   -1.651081    0.844634
   H         -7.289060    0.500076    1.110534
   H          3.098908   -3.741494   -5.385621
   H          4.969886   -5.301914    0.813014
   H          6.741403   -0.064461   -2.183978
   H          7.680429    0.396574   -0.270654
81
CoAg20_C3_IIIc_Se
  Ag         0.002122   -0.025476    0.081441
  Ag        -2.791057   -0.418082    0.195063
  Ag        -1.378841    0.821243    2.476298
  Ag        -1.525856    2.262191   -0.118052
  Ag        -1.261005    0.306670   -2.391961
  Ag        -1.096152   -2.352780   -1.005536
  Ag        -1.033899   -2.129806    1.953236
  Ag         0.907325    2.295036    1.343619
  Ag         1.096355    1.886775   -1.763210
  Ag         1.383252   -0.952179   -2.167869
  Ag         1.511418   -2.378116    0.447613
  Ag         1.245256   -0.426856    2.628946
  Ag         2.773348    0.242275    0.097156
  Ag        -3.758596   -1.650203    2.869778
  Ag         0.497111    4.501976   -0.648416
  Ag        -3.576992   -1.461270   -2.487867
  Ag         1.430289   -3.832396   -2.470906
  Ag         3.484456    1.694042    2.645083
  Co        -0.812618   -0.785201    4.599164
  Ag         3.977977   -2.188645   -1.102885
  Ag        -1.397043    3.254294   -2.817473
  P         2.178486    0.573775    5.886475
  P         6.210046   -0.076177    0.868997
  P         3.036032    5.244905    1.800247
  P         1.630033    4.324682   -4.403797
  P         2.998618   -5.778645    0.135474
  P        -3.883491    1.468822    4.789041
  P        -2.891746    5.622921   -0.325422
  P         3.783799   -2.024724   -4.714034
  P        -2.267175   -4.979060    3.938343
  P        -6.158639   -1.821984   -0.003968
  P        -1.938317   -4.349679   -3.899883
  P        -4.040272    1.452741   -4.664885
  Se         3.554862   -0.249077    4.357107
  Se         0.041082    1.136129    5.445400
  Se         5.008858    1.768074    0.484001
  Se         5.240221   -1.979228    1.255012
  Se         2.070756    3.867352    3.252251
  Se         3.143629    4.702463   -0.304338
  Se         2.962289    2.903388   -3.477395
  Se         0.073599    5.420325   -3.262896
  Se         2.119050   -4.576980    1.728254
  Se         3.736298   -4.872934   -1.753864
  Se        -3.008662   -0.632951    5.197532
  Se        -3.462636    2.469005    2.902998
  Se        -1.172671    5.745556    0.991449
  Se        -3.564449    3.692193   -1.203247
  Se         4.937632   -0.931497   -3.239006
  Se         1.569442   -2.176497   -4.605687
  Se         0.461211   -2.545542    4.183627
  Se        -2.971782   -3.981297    1.969558
  Se        -4.934303   -3.246245   -1.098410
  Se        -5.281015   -0.175272    1.215948
  Se        -2.106193   -2.295476   -4.582219
  Se        -0.950182   -4.854740   -1.975953
  Se        -4.945056    0.833293   -2.793931
  Se        -1.850312    1.563129   -4.864724
   H         2.141728   -6.842916   -0.262391
   H         4.096453   -6.537042    0.633024
   H        -1.206687   -5.759083    3.368920
   H        -1.325635   -5.126951   -4.920893
   H        -3.211944   -4.977123   -3.822762
   H        -7.040597   -2.569268    0.823476
   H        -7.098697   -1.194834   -0.869113
   H        -4.486800    0.644892   -5.747159
   H        -4.594980    2.708123   -5.035869
   H        -4.014675    6.154740    0.366423
   H        -2.793737    6.563416   -1.389450
   H         4.342844    5.544531    2.275667
   H         2.406621    6.506921    1.989794
   H         2.392838    5.330929   -5.059182
   H         0.962453    3.753444   -5.522483
   H         7.117277   -0.162039   -0.223872
   H         7.121780    0.197418    1.926318
   H         2.754650    1.727974    6.489111
   H         4.298625   -3.339818   -4.889237
   H         4.074120   -1.475256   -5.992923
   H         2.223818   -0.346582    6.969359
   H        -3.180967   -6.086683    3.832601
   H        -3.457583    2.282692    5.877914
   H        -5.282558    1.422993    5.065936
81
RhAg20_T_I_Se
 Rh          0.000000    0.000000    0.000000
 Ag         -2.384405   -0.001423   -1.428560
 Ag          1.428560    2.384405   -0.001423
 Ag         -1.428560    2.384405    0.001423
 Ag         -0.001423   -1.428560   -2.384405
 Ag          0.001423    1.428560   -2.384405
 Ag         -2.384405    0.001423    1.428560
 Ag          2.384405   -0.001423    1.428560
 Ag         -1.428560   -2.384405   -0.001423
 Ag          1.428560   -2.384405    0.001423
 Ag         -0.001423    1.428560    2.384405
 Ag          0.001423   -1.428560    2.384405
 Ag          2.384405    0.001423   -1.428560
 Ag         -2.700568    2.700568   -2.700568
 Se        -4.740871    1.036630   -2.404265
 Se        -2.404265    4.740871   -1.036630
 Se        -1.036630    2.404265   -4.740871
 Ag         -2.667502   -2.667502   -2.667502
 Se        -2.875908   -1.178482   -4.905513
 Se        -4.905513   -2.875908   -1.178482
 Se        -1.178482   -4.905513   -2.875908
 Se         1.178482    4.905513   -2.875908
 Ag          2.667502    2.667502   -2.667502
 Se        -1.178482    4.905513    2.875908
 Ag         -2.667502    2.667502    2.667502
 Ag          2.700568    2.700568    2.700568
 Se         2.404265    4.740871    1.036630
 P        -4.660368   -0.110842   -4.302001
 P        -4.302001   -4.660368   -0.110842
 Se        -2.404265   -4.740871    1.036630
 Se         1.036630   -2.404265   -4.740871
 P        -0.110842   -4.302001   -4.660368
 P         4.660368    0.110842   -4.302001
 Se         2.875908    1.178482   -4.905513
 Ag          2.700568   -2.700568   -2.700568
 P        -4.302001    4.660368    0.110842
 Se        -4.905513    2.875908    1.178482
 Se        -4.740871   -1.036630    2.404265
 P        -4.660368    0.110842    4.302001
 Ag         -2.700568   -2.700568    2.700568
 P        -0.110842    4.302001    4.660368
 Se         1.036630    2.404265    4.740871
 P         0.110842    4.302001   -4.660368
 P         4.302001    4.660368   -0.110842
 Se         4.740871   -1.036630   -2.404265
 P         4.660368   -0.110842    4.302001
 Se         4.740871    1.036630    2.404265
 Se         2.875908   -1.178482    4.905513
 Ag          2.667502   -2.667502    2.667502
 Se        -2.875908    1.178482    4.905513
 Se         4.905513    2.875908   -1.178482
 Se         4.905513   -2.875908    1.178482
 P         4.302001   -4.660368    0.110842
 Se         2.404265   -4.740871   -1.036630
 Se         1.178482   -4.905513    2.875908
 P         0.110842   -4.302001    4.660368
 Se        -1.036630   -2.404265    4.740871
  H        -4.249848   -5.790494   -0.973374
  H        -5.363262   -5.050838    0.751692
  H        -5.790494   -0.973374   -4.249848
  H        -5.050838    0.751692   -5.363262
  H        -0.973374   -4.249848   -5.790494
  H         0.751692   -5.363262   -5.050838
  H         4.249848   -5.790494    0.973374
  H         5.363262   -5.050838   -0.751692
  H        -0.751692   -5.363262    5.050838
  H         5.790494    0.973374   -4.249848
  H         5.050838   -0.751692   -5.363262
  H         4.249848    5.790494   -0.973374
  H         5.363262    5.050838    0.751692
  H         0.973374    4.249848   -5.790494
  H        -0.751692    5.363262   -5.050838
  H         5.790494   -0.973374    4.249848
  H         5.050838    0.751692    5.363262
  H         0.751692    5.363262    5.050838
  H        -0.973374    4.249848    5.790494
  H        -4.249848    5.790494    0.973374
  H        -5.363262    5.050838   -0.751692
  H        -5.790494    0.973374    4.249848
  H        -5.050838   -0.751692    5.363262
  H         0.973374   -4.249848    5.790494
81
RhAg20_T_II_Se
 Ag          0.012958   -0.012191    0.000913
 Rh         -2.137854    0.828412    1.568817
 Ag          2.427845    1.385809    0.415280
 Ag          0.591664    0.760713    2.648772
 Ag         -2.149967    1.488734   -1.143387
 Ag         -0.202256    2.723969    0.540821
 Ag         -0.939375   -1.622781    2.146759
 Ag          2.146109   -0.807323   -1.664924
 Ag         -2.517094   -1.274391   -0.276892
 Ag         -0.695861   -0.838276   -2.546832
 Ag          1.984942   -1.456832    1.340095
 Ag          0.224234   -2.717783   -0.573737
 Ag          0.833825    1.764138   -1.996579
 Ag         -1.087972    3.095922    3.272360
 Se         -3.409999    1.881244    3.267393
 Se          1.146889    2.606274    4.610168
 Se         -1.000085    5.184086    1.554571
 Ag         -4.634895    0.598973    0.193621
 Se         -6.327772    2.661266    0.861528
 Se         -5.447715   -1.586407    1.723391
 Se         -5.120074    0.193227   -2.545651
 Se          2.787249    4.964018    1.698483
 Ag          2.181201    4.013728   -0.755388
 Se          3.776495   -0.653788    4.289143
 Ag          1.270918   -1.677383    4.153755
 Ag          4.624857   -0.671975    0.007938
 Se          4.998405    1.539161    1.394022
 P         -4.720846    3.384638    2.112653
 P         -5.581349   -3.036071    0.142494
 Se         -3.800673   -3.536688   -1.117875
 Se         -3.032134    3.375806   -2.869025
 P         -4.995994    2.311393   -2.938937
 P          1.069306    4.586834   -4.194354
 Se          0.426540    5.370694   -2.282179
 Ag         -1.390642    1.715409   -4.068134
 P          0.508732    1.234154    6.237608
 Se         -0.499760   -0.646334    5.863629
 Se         -2.535508   -3.526718    3.309730
 P         -0.859582   -4.622038    4.271788
 Ag         -2.064472   -4.078639    0.775353
 P          4.791714   -2.325438    3.354344
 Se          4.304232   -2.958541    1.281233
 P          0.972502    6.123906    1.881101
 P          5.626929    2.919703   -0.239777
 Se          1.095470    2.399286   -4.631247
 P          4.876211   -2.712770   -3.142186
 Se          4.746408   -0.553934   -2.623972
 Se          3.450747   -4.170372   -2.414935
 Ag          1.197957   -2.960214   -3.328677
 Se          1.203540   -4.316528    3.667779
 Se          4.457864    3.190297   -2.039348
 Se          1.544400   -1.376276   -5.500642
 P         -0.526201   -1.357007   -6.125885
 Se         -2.186601   -0.696738   -4.782270
 Se         -0.935190   -4.609432   -3.454854
 P         -0.284366   -5.997309   -1.925779
 Se          0.185447   -5.333946    0.148134
  H         -6.589010   -2.700560   -0.804452
  H         -6.101644   -4.267899    0.629664
  H         -5.235406    4.320563    3.060366
  H         -3.826658    4.222775    1.394612
  H         -5.819586    3.043964   -2.037128
  H         -5.596235    2.609203   -4.194606
  H         -0.935772   -2.637526   -6.591151
  H         -0.626173   -0.609594   -7.331402
  H         -1.233780   -7.052651   -1.840846
  H          2.380083    5.027135   -4.529058
  H          0.320808    5.223146   -5.222470
  H          5.855806    4.161684    0.414883
  H          6.956309    2.575266   -0.608458
  H          1.004093    7.273430    1.043005
  H          0.953520    6.746350    3.159399
  H          4.953983   -2.733729   -4.562527
  H          6.183125   -3.168008   -2.814820
  H          6.194719   -2.107395    3.433240
  H          4.672794   -3.506143    4.138504
  H          1.687789    1.044716    7.010666
  H         -0.279081    1.976089    7.159681
  H         -1.017532   -4.406811    5.669040
  H         -1.132039   -6.015956    4.200354
  H          0.862571   -6.726224   -2.346670
81
RhAg20_T_IIIa_Se
 Ag        -0.000018   -0.000171   -0.052617
 Ag        -1.620078   -0.638977   -2.289842
 Ag         2.602429    0.909973   -0.701646
 Ag         0.258275    1.709466   -2.299433
 Ag        -0.512781   -2.712712   -0.686414
 Ag         1.352887   -1.091442   -2.292402
 Ag        -2.092397    1.796479   -0.698058
 Ag         1.613701    0.464983    2.189868
 Ag        -2.613595   -0.941164    0.411117
 Ag        -0.405297   -1.617376    2.198890
 Ag         0.491556    2.736242    0.395975
 Ag        -1.199353    1.172204    2.191667
 Ag         2.123872   -1.791491    0.407312
 Rh        -0.006238   -0.013843   -4.537612
 Se        -2.414696   -0.165529   -4.785892
 Se         1.066349    2.146413   -4.797841
 Se         1.328820   -2.024316   -4.785466
 Ag        -3.368752   -2.944286   -1.548369
 Se        -2.526884   -4.001255   -3.804105
 Se        -5.515410   -1.306262   -1.571771
 Se        -3.325000   -4.669381    0.565923
 Se         4.711335   -0.200267   -3.825136
 Ag         4.227011   -1.450671   -1.563040
 Se         1.627105    5.421581   -1.602065
 Ag        -0.864642    4.380682   -1.573830
 Ag         3.295694    2.887921    1.544747
 Se         4.510028    2.852905   -0.782609
 P        -3.101879   -2.332020   -5.098860
 P        -6.118110   -1.570366    0.487751
 Se        -4.749331   -1.067275    2.172747
 Se         0.216104   -5.336383   -0.752119
 P        -1.871577   -5.993839   -0.340819
 P         4.421354   -4.511779    0.482605
 Se         3.881646   -4.128949   -1.575681
 Ag         0.852252   -4.288901    1.569765
 P        -0.467615    3.821518   -5.121713
 Se        -2.200736    4.165042   -3.828686
 Se        -4.729256    2.477219   -0.768804
 P        -4.254726    4.615965   -0.368510
 Ag        -4.141415    1.415184    1.559256
 P         1.698996    6.086487    0.453928
 Se         1.449431    4.658994    2.146712
 P         3.546801   -1.535966   -5.111050
 P         6.124965    1.374953   -0.373595
 Se         3.309001   -3.572200    2.169435
 P         3.023922    1.950566    5.177158
 Se         3.988383    1.094492    3.353329
 Se         0.927061    2.477159    5.245515
 Ag         0.006130    0.014093    4.582756
 Se        -2.381047    5.217426    0.535286
 Se         5.708749   -0.543179    0.541368
 Se         1.678584   -2.010603    5.258172
 P         0.175078   -3.564470    5.197514
 Se        -1.048094   -3.981638    3.375659
 Se        -2.584137   -0.418061    5.259168
 P        -3.178700    1.660359    5.186015
 Se        -2.926445    2.917842    3.357370
  H        -6.525280   -2.908902    0.745038
  H        -7.347539   -0.888517    0.704221
  H        -4.520552   -2.307259   -5.264909
  H        -2.724646   -2.726684   -6.413583
  H        -2.344943   -6.500618   -1.582113
  H        -1.803658   -7.192436    0.422013
  H        -0.779106   -3.396360    6.239207
  H         0.772824   -4.789957    5.601504
  H        -4.539443    1.757331    5.587615
  H         5.785291   -4.194129    0.732469
  H         4.446711   -5.916656    0.703786
  H         6.794755    1.214298   -1.617447
  H         7.132617    2.035601    0.382293
  H         4.234377   -2.776916   -5.278679
  H         3.692647   -1.014317   -6.427510
  H         3.359358    1.042782    6.219893
  H         3.788853    3.081576    5.574705
  H         2.904374    6.811032    0.666859
  H         0.743669    7.110057    0.705436
  H         0.262036    5.037166   -5.296488
  H        -0.998299    3.682694   -6.435352
  H        -4.456638    5.272587   -1.613352
  H        -5.326992    5.160456    0.391059
  H        -2.557836    2.408899    6.224299
81
RhAg20_T_IIIb_Se
  Ag          0.000112   -0.000106   -0.053572
  Ag         -0.394603   -1.626096    2.193619
  Ag          1.359030   -1.077261   -2.295725
  Ag         -0.495299   -2.714270   -0.694716
  Ag          1.610571    0.470118    2.190297
  Ag          2.134596   -1.779469    0.402313
  Ag         -2.607571   -0.958200    0.408018
  Ag          0.248383    1.716560   -2.295298
  Ag         -1.207235    1.158488    2.193452
  Ag          0.475005    2.738020    0.402460
  Ag         -1.616010   -0.642263   -2.291890
  Ag         -2.103856    1.784923   -0.694200
  Ag          2.597074    0.928206   -0.700147
  Ag          0.878779   -4.287582    1.559042
  Se         -1.023056   -3.996305    3.366387
  Se          0.247073   -5.334110   -0.764804
  Se          3.331672   -3.558261    2.158656
  Ag          0.005928    0.001821    4.581942
  Se          1.692978   -2.012863    5.251108
  Se         -2.581484   -0.451394    5.255474
  Se          0.907786    2.470506    5.249988
  Se          3.908296   -4.100289   -1.588593
  Ag          4.237051   -1.420186   -1.566638
  Se         -2.499957   -4.012694   -3.811605
  Ag         -3.350390   -2.961750   -1.556025
  Rh          -0.005969   -0.001940   -4.537632
  Se          1.346875   -1.998905   -4.792534
  P          0.198656   -3.575485    5.188527
  P         -3.189084    1.623507    5.190187
  Se         -2.944022    2.889527    3.366298
  Se          3.980027    1.111312    3.358471
  P          3.008770    1.960148    5.182270
  P          6.116866    1.411805   -0.362938
  Se          5.708226   -0.511598    0.544599
  Ag          3.277151    2.904176    1.552803
  P         -1.836377   -6.003115   -0.351744
  Se         -3.295847   -4.686920    0.557644
  Se         -4.743589   -1.102378    2.168047
  P         -6.109142   -1.607698    0.481062
  Ag         -4.149983    1.385416    1.563170
  P         -3.082844   -2.345565   -5.105036
  Se         -2.412493   -0.174404   -4.787526
  P          4.448341   -4.487522    0.468874
  P          3.560998   -1.492000   -5.115416
  Se          4.494494    2.881111   -0.773376
  P         -0.499758    3.832667   -5.111334
  Se          1.046890    2.168227   -4.793698
  Se         -2.232417    4.163185   -3.814860
  Ag         -0.892431    4.379644   -1.562228
  Se         -5.506508   -1.336540   -1.577640
  Se          4.716298   -0.155479   -3.822183
  Se          1.593160    5.434529   -1.589795
  P          1.662922    6.095838    0.467638
  Se          1.420735    4.663671    2.157660
  Se         -2.410626    5.198680    0.552424
  P         -4.281366    4.591200   -0.353021
  Se         -4.744184    2.451621   -0.761595
   H         -2.572730    2.371688    6.231495
   H         -4.550487    1.710471    5.591828
   H         -0.756023   -3.414811    6.231033
   H          0.803802   -4.798226    5.589863
   H          3.350928    1.054901    6.225059
   H          3.764765    3.097007    5.580145
   H          0.702876    7.114402    0.721706
   H          2.865059    6.825535    0.681306
   H         -5.356226    5.126675    0.409283
   H          6.792708    1.259296   -1.604486
   H          7.117454    2.076174    0.399049
   H          4.256337   -2.727467   -5.290657
   H          3.702209   -0.962276   -6.429170
   H          5.810940   -4.165748    0.720792
   H          4.478682   -5.893051    0.685072
   H          0.222053    5.053048   -5.285750
   H         -1.031452    3.691770   -6.424322
   H         -2.699158   -2.734909   -6.419461
   H         -4.501108   -2.329349   -5.275486
   H         -2.308518   -6.511434   -1.592828
   H         -1.761116   -7.201915    0.410117
   H         -6.510723   -2.948522    0.735392
   H         -7.341503   -0.931378    0.698074
   H         -4.487276    5.252015   -1.595053
81
RhAg20_C3_I_Se
 Rh           0.000000    0.000000   -0.010910
 Ag          -1.633800    0.493977   -2.198251
 Ag          -2.614703    0.868148    0.505263
 Ag          -0.620507    2.649068   -0.522659
 Ag           1.244697    1.167924   -2.198251
 Ag           0.389103   -1.661901   -2.198251
 Ag          -1.983907   -1.861909   -0.522659
 Ag          -0.394256    1.658030    2.186448
 Ag           2.059189    1.830325    0.505263
 Ag           2.604414   -0.787160   -0.522659
 Ag           0.555514   -2.698473    0.505263
 Ag          -1.238768   -1.170451    2.186448
 Ag           1.633025   -0.487579    2.186448
 Ag          -4.394803   -0.806087   -1.688775
 Ag           0.868061    4.274402    1.589863
 Ag           0.000000    0.000000   -4.600933
 Ag           2.895493   -3.402967   -1.688775
 Ag           0.000000    0.000000    4.667062
 Ag          -4.135771   -1.385438    1.589863
 Ag           3.267710   -2.888963    1.589863
 Ag           1.499310    4.209054   -1.688775
 P          -3.360026   -1.480632    5.119955
 P           2.962278   -2.169552    5.119955
 P           0.397748    3.650184    5.119955
 P           4.512196    4.605993    0.176327
 P           1.732809   -6.210673    0.176327
 P          -6.245005    1.604679    0.176327
 P          -1.376404    6.242348   -0.436895
 P           6.094234   -1.929173   -0.436895
 P          -4.717830   -4.313174   -0.436895
 P          -3.516841   -0.333462   -5.285401
 P           2.047207   -2.878943   -5.285401
 P           1.469634    3.212405   -5.285401
 Se          -1.329968   -2.284588    4.694062
 Se          -4.235688    0.050591    3.854393
 Se           2.643495   -0.009492    4.694062
 Se           2.074031   -3.693508    3.854393
 Se          -1.313528    2.294080    4.694062
 Se           2.161657    3.642918    3.854393
 Se           4.548606    2.626139    1.036176
 Se           2.652265    5.803000    0.068633
 Se           0.000000   -5.252277    1.036176
 Se           3.699413   -5.198429    0.068633
 Se          -6.351678   -0.604571    0.068633
 Se          -4.548606    2.626139    1.036176
 Se          -1.440329    5.599255    1.631407
 Se          -1.105032    4.811165   -2.109102
 Se           5.569262   -1.552266    1.631407
 Se           4.719108   -1.448597   -2.109102
 Se          -4.128933   -4.046989    1.631407
 Se          -3.614075   -3.362569   -2.109102
 Se          -1.927190   -1.796563   -5.205542
 Se          -3.940537    1.008492   -3.572812
 Se           2.519464   -0.770714   -5.205542
 Se           1.096889   -3.916852   -3.572812
 Se          -0.592274    2.567277   -5.205542
 Se           2.843649    2.908359   -3.572812
  H           1.468046   -6.691532   -1.136037
  H           1.970129   -7.445302    0.843938
  H          -4.729558   -5.707097   -0.718775
  H           3.220794   -3.602081   -5.633770
  H           1.214992   -3.187826   -6.396817
  H          -4.729891   -0.988249   -5.633770
  H          -3.368234    0.541699   -6.396817
  H           2.153243    2.646127   -6.396817
  H           1.509096    4.590330   -5.633770
  H          -2.577712    6.949466   -0.718775
  H          -0.428971    7.289581   -0.613977
  H           0.794287    3.453604    6.472088
  H          -0.172552    4.950294    5.217084
  H           5.462756    5.428832    0.843938
  H           5.061014    4.617131   -1.136037
  H           4.373357   -2.325712    5.217084
  H           2.593765   -2.414675    6.472088
  H          -3.388052   -1.038929    6.472088
  H           6.527448   -3.273290   -0.613977
  H           7.307270   -1.242369   -0.718775
  H          -4.200804   -2.624582    5.217084
  H          -6.098477   -4.016290   -0.613977
  H          -7.432885    2.016469    0.843938
  H          -6.529060    2.074401   -1.136037
81
RhAg20_C3_IIb_Se
   Ag         0.083709    0.003689    0.238588
   Rh        -0.424526    0.660460    3.225508
   Ag         2.626138   -0.381819    1.472237
   Ag         1.526155    2.354685    0.878519
   Ag        -1.445008    2.197824    1.015250
   Ag        -2.396284   -0.515472    1.584521
   Ag         0.090048   -2.116904    1.992860
   Ag         2.443106    0.574782   -1.247713
   Ag        -0.039337    2.120916   -1.620120
   Ag        -2.323525    0.323055   -1.248570
   Ag        -1.310871   -2.313371   -0.588523
   Ag         1.626555   -2.269983   -0.495293
   Ag        -0.005492   -0.681549   -2.591115
   Ag         1.666061   -1.182412    4.142996
   Ag         2.466985    3.468394   -1.780552
   Ag        -3.389819    1.817061    3.151350
   Ag        -4.558850   -1.529532   -0.987261
   Ag         2.737649   -1.733551   -3.272091
   Ag         2.959067   -3.330384    1.888559
   Ag        -2.484499   -1.969439   -3.189309
   Ag         0.194984    4.727783   -0.103170
   P         3.989455   -4.718017   -1.377970
   P        -0.011338   -2.232269   -5.798153
   P         4.782693    1.372122   -3.750599
   P        -0.853722    5.074928   -3.459848
   P        -3.943539   -4.993776   -0.872850
   P         5.213214   -0.811910    3.736736
   P         3.632091    5.738889    0.678707
   P        -4.586809    0.965228   -3.933204
   P         0.823233   -4.871711    4.293791
   P        -0.892942    1.182273    5.264933
   P        -6.012957   -0.423630    2.252146
   P        -1.977486    5.073672    2.916591
   Se         2.128687   -4.160637   -2.477142
   Se         4.886712   -3.318986    0.033425
   Se         1.214953   -0.515720   -5.044790
   Se        -0.843017   -3.727407   -4.477951
   Se         4.784440   -0.357596   -2.346542
   Se         2.952176    2.428009   -4.232450
   Se        -0.987566    2.967594   -3.968090
   Se         0.906268    5.863080   -2.398370
   Se        -2.032582   -4.717776    0.146725
   Se        -4.652328   -3.677002   -2.496531
   Se         3.956829   -2.525933    4.382813
   Se         5.370001   -0.293087    1.653890
   Se         4.700624    4.498109   -0.724674
   Se         1.977114    4.938865    1.907428
   Se        -4.098662   -0.824015   -5.046313
   Se        -4.874285    1.017757   -1.707429
   Se         1.486096   -5.501481    2.324802
   Se        -0.354880   -3.013157    4.544539
   Se        -2.592442   -0.154602    4.799421
   Se         1.868917    1.418768    3.361308
   Se        -5.665660    1.658755    1.792003
   Se        -4.609759   -2.032713    1.621465
   Se        -3.389194    4.286747    4.338222
   Se        -2.335431    4.707034    0.748664
    H        -4.982659   -5.080701    0.095118
    H        -3.983408   -6.318491   -1.391496
    H         0.054089   -5.925597    4.860632
    H        -7.301790   -0.802325    1.785168
    H        -6.182213   -0.616197    3.650682
    H        -0.214767    0.708544    6.428957
    H        -1.355182    2.444517    5.745633
    H        -1.853799    6.480973    3.083421
    H        -0.646756    4.650457    3.184552
    H         4.554830    6.288708    1.611200
    H         3.174056    6.933077    0.054983
    H         5.406088    0.954823   -4.959181
    H         5.778156    2.253686   -3.245699
    H        -0.976872    5.831184   -4.658417
    H        -2.014955    5.510809   -2.764367
    H        -1.030505   -1.621136   -6.579011
    H         0.746443   -2.872144   -6.818877
    H         4.965704   -5.108979   -2.336952
    H        -5.781774    1.523558   -4.467408
    H        -3.654417    2.009632   -4.201102
    H         3.708909   -5.982539   -0.788576
    H         1.917010   -4.846404    5.204784
    H         6.506493   -1.064594    4.273525
    H         4.805824    0.297561    4.525383
81
RhAg20_C3_IIIb_Se
  Ag         -0.000082   -0.000062   -0.024306
  Ag          1.023150   -1.375963   -2.337211
  Ag          1.644568   -2.243864    0.419873
  Ag         -1.089211   -2.509914   -0.575873
  Ag         -1.702700   -0.199538   -2.337472
  Ag          0.679006    1.572969   -2.338152
  Ag          2.717837    0.311305   -0.576993
  Ag         -0.686391   -1.572081    2.186757
  Ag         -2.765771   -0.302126    0.419480
  Ag         -1.628837    2.197853   -0.577371
  Ag          1.121120    2.546463    0.418253
  Ag          1.705494    0.192808    2.186045
  Ag         -1.018867    1.381646    2.185806
  Ag          4.026712   -2.057661   -1.633850
  Ag         -3.198090   -3.015845    1.580796
  Rh         -0.000115   -0.001643   -4.544112
  Ag         -0.231917    4.515205   -1.635951
  Ag          0.000062    0.001605    4.604725
  Ag          4.211428   -1.260773    1.579823
  Ag         -1.012965    4.278310    1.578277
  Ag         -3.794798   -2.458538   -1.633579
  P          3.584372   -0.650457    5.130751
  P         -1.226867    3.431757    5.129966
  P         -2.356744   -2.776664    5.131666
  P         -6.356770   -1.086000    0.332308
  P          2.237834    6.047843    0.329568
  P          4.118966   -4.961820    0.333301
  P         -2.407084   -5.766349   -0.692249
  P         -3.790263    4.967628   -0.695570
  P          6.197243    0.798166   -0.694396
  P          3.001292   -2.091002   -5.076225
  P          0.308635    3.642075   -5.078095
  P         -3.310151   -1.556546   -5.076408
  Se          2.391498    1.172509    4.729371
  Se          3.394519   -2.398882    3.839833
  Se         -2.209663    1.487240    4.729620
  Se          0.381526    4.141179    3.837926
  Se         -0.181475   -2.654969    4.730474
  Se         -3.776080   -1.738911    3.840187
  Se         -5.181863    0.559371    1.110173
  Se         -5.575317   -3.155707    0.193547
  Se          3.075238    4.208178    1.108574
  Se          0.054731    6.406283    0.190532
  Se          5.520781   -3.250443    0.193444
  Se          2.106874   -4.766701    1.111695
  Se         -1.883662   -5.294426    1.377930
  Se         -2.016456   -4.345833   -2.374893
  Se         -3.643752    4.279501    1.374928
  Se         -2.755087    3.918051   -2.377377
  Se          5.527793    1.016759    1.375885
  Se          4.771097    0.425742   -2.376381
  Se          2.402626    0.054275   -4.940977
  Se          2.614190   -3.445529   -3.349243
  Se         -1.249917    2.051120   -4.941373
  Se          1.675850    3.984941   -3.351709
  Se         -1.152986   -2.110643   -4.939921
  Se         -4.290213   -0.542670   -3.350522
   H          2.756098    6.342291   -0.961379
   H          2.770428    7.140515    1.069666
   H          6.921538    1.978843   -1.017937
   H         -0.223211    4.909725   -5.472879
   H          1.189484    3.394999   -6.168842
   H          4.365101   -2.264527   -5.470681
   H          2.347153   -2.730876   -6.166771
   H         -3.536879   -0.670985   -6.167748
   H         -4.142312   -2.651136   -5.470153
   H         -1.746622   -6.984118   -1.014889
   H         -3.760581   -6.201936   -0.767384
   H         -2.603527   -2.375320    6.473897
   H         -2.662719   -4.162581    5.227230
   H         -7.568928   -1.170936    1.073105
   H         -6.871722   -0.784858   -0.958418
   H         -2.273826    4.390019    5.225437
   H         -0.755609    3.445241    6.472094
   H          3.360845   -1.064362    6.473247
   H         -3.490804    6.357549   -0.771586
   H         -5.175054    5.004291   -1.018502
   H          4.937679   -0.222616    5.225504
   H          7.251049   -0.156381   -0.769636
   H          4.798818   -5.968812    1.074307
   H          4.115227   -5.558922   -0.957175
81
RhAg20_C3_IIId_Se
  Ag          -0.000173    0.000112   -0.085737
  Ag           0.845295   -1.444087    2.145182
  Ag           1.394582   -2.421554   -0.662505
  Ag           2.792884   -0.019476    0.349775
  Ag           0.833019    1.452177    2.144669
  Ag          -1.669022   -0.006400    2.148554
  Ag          -1.412539   -2.408280    0.356442
  Ag           1.750039    0.086714   -2.289071
  Ag           1.398544    2.419346   -0.663308
  Ag          -1.378622    2.428358    0.355182
  Ag          -2.795798    0.002143   -0.657048
  Ag          -0.804592   -1.562190   -2.285020
  Ag          -0.955081    1.474529   -2.285479
  Ag           0.186575   -4.474270    1.648428
  Ag           4.120542    1.747598   -1.613340
  Ag           0.006696    0.001008    4.525704
  Ag          -3.964889    2.077868    1.652668
  Rh          -0.006380   -0.001022   -4.485701
  Ag          -0.549904   -4.444852   -1.605446
  Ag          -3.577592    2.695868   -1.603006
  Ag           3.785486    2.397058    1.641589
  P          -0.966489   -3.611776   -5.146732
  P          -2.655191    2.633820   -5.145958
  P           3.598553    0.973642   -5.154301
  P           3.534589    5.440568   -0.127397
  P          -6.479114    0.340245   -0.112404
  P           2.944148   -5.780793   -0.124185
  P           6.333103   -0.131761    0.771944
  P          -3.051548    5.549495    0.783293
  P          -3.279793   -5.416770    0.786337
  P           0.979527   -3.445991    5.172474
  P          -3.464094    0.884096    5.177611
  P           2.508103    2.565991    5.168626
  Se          -1.866177   -1.549116   -4.733089
  Se           0.659941   -4.439322   -3.942273
  Se          -0.418151    2.383310   -4.736341
  Se          -4.182513    1.640970   -3.936791
  Se           2.263654   -0.837534   -4.739189
  Se           3.504993    2.794751   -3.947772
  Se           1.484908    5.053599   -0.725097
  Se           5.103575    3.878242   -0.083192
  Se          -5.120229   -1.240493   -0.714896
  Se          -5.910853    2.480214   -0.067139
  Se           0.806873   -6.358933   -0.074565
  Se           3.632721   -3.813677   -0.727528
  Se           5.895211   -0.238667   -1.345953
  Se           4.733830    0.003495    2.312452
  Se          -2.744481    5.225205   -1.335510
  Se          -2.365210    4.096041    2.321275
  Se          -3.156920   -4.986739   -1.332266
  Se          -2.359452   -4.098056    2.323369
  Se          -0.907986   -2.424095    5.372554
  Se           2.090607   -3.543801    3.245269
  Se          -1.634529    2.007113    5.372752
  Se          -4.107853   -0.033449    3.253655
  Se           2.566357    0.420190    5.366460
  Se           2.031595    3.579347    3.244053
   H          -7.037199    0.057689    1.165250
   H          -7.654838    0.272500   -0.911575
   H          -4.652448   -5.520250    1.142075
   H          -4.549225    1.676852    5.641780
   H          -3.514072   -0.186794    6.112418
   H           0.837753   -4.782271    5.636934
   H           1.934150   -2.953070    6.104638
   H           1.607343    3.145834    6.104350
   H           3.738040    3.110093    5.629742
   H           7.110591   -1.268501    1.125179
   H           7.268690    0.902402    1.055904
   H           3.380928    1.386504   -6.498737
   H           4.948695    0.519880   -5.266804
   H           4.062334    6.491295   -0.929309
   H           3.571796    6.067193    1.149177
   H          -2.937861    4.029988   -5.256387
   H          -2.906931    2.240047   -6.490161
   H          -0.503007   -3.632255   -6.492122
   H          -4.414367    5.842288    1.070469
   H          -2.455285    6.791104    1.135854
   H          -2.034842   -4.554270   -5.255100
   H          -2.852600   -6.744093    1.071243
   H           3.588783   -6.764900   -0.925175
   H           3.470661   -6.123388    1.152179
81
RhAg20_C3_IIa_Se
  Ag         -0.035374    0.054111   -0.001955
  Ag         -0.502448   -1.618401    2.256705
  Ag         -0.179487   -2.711221   -0.428854
  Rh          2.062465   -1.491052    0.913282
  Ag          1.185956    0.694095    2.494247
  Ag         -1.741478    1.063469    1.935958
  Ag         -2.608763   -1.078482    0.072838
  Ag          1.818006   -1.163306   -1.827894
  Ag          2.661910    1.077467    0.004056
  Ag          0.301003    2.736124    0.479208
  Ag         -2.191284    1.616931   -0.970199
  Ag         -1.192048   -0.787953   -2.398741
  Ag          0.686195    1.672819   -2.129238
  Ag         -3.006815   -3.711193    1.236845
  Ag          4.486849   -1.073252   -0.590449
  Ag         -0.851505    0.165096    4.582649
  Ag         -2.223809    3.992109    1.025664
  Ag          0.927121   -0.178588   -4.539532
  Ag         -2.628809   -3.272623   -1.942080
  Ag         -1.014853    4.054041   -1.892861
  Ag          4.166616   -0.290198    2.237597
  P         -1.855360   -2.484165   -5.455677
  P          0.331373    3.431661   -5.238228
  P          4.437170   -1.486946   -4.105550
  P          5.843211    2.511673    1.097511
  P         -4.964062    4.026140   -1.284795
  P         -1.065821   -6.361800   -0.394798
  P          4.489492   -4.247550    0.409985
  P          0.641324    6.338646    0.451105
  P         -5.946175   -2.354917   -0.573371
  P         -2.658300   -2.920395    4.874436
  P         -2.750499    3.273082    4.666543
  P          2.543537    0.131616    5.877894
  Se         -1.659127   -0.300633   -5.020179
  Se         -1.131257   -4.000263   -4.095846
  Se          2.015105    2.215815   -4.407642
  Se         -1.667987    3.311538   -4.414197
  Se          2.368750   -2.339285   -4.205486
  Se          4.843005    0.290548   -2.943095
  Se          4.217048    3.169727   -0.210861
  Se          6.509881    0.426925    1.232847
  Se         -4.685541    1.991485   -1.951271
  Se         -3.272968    5.422669   -0.936283
  Se         -3.146773   -5.630644   -0.581580
  Se          0.526414   -5.092091    0.417754
  Se          6.091783   -3.269842   -0.670653
  Se          3.213811   -3.187118    2.008312
  Se          1.048581    5.720422   -1.584864
  Se          0.124389    4.900786    2.070473
  Se         -5.023121   -2.155768   -2.521023
  Se         -4.903295   -1.838832    1.328145
  Se         -3.338070   -0.874168    4.629185
  Se         -1.413733   -3.927186    3.325491
  Se         -0.661893    2.814337    5.009254
  Se         -3.765572    2.698119    2.783948
  Se          1.021700   -1.396520    5.687537
  Se          3.188802    1.388581    4.180364
   H         -5.757909    4.076670   -0.105269
   H         -5.828267    4.710041   -2.185241
   H         -7.141254   -1.585252   -0.571437
   H         -2.948113    4.666943    4.864026
   H         -3.575078    2.745347    5.698148
   H         -3.786149   -3.748168    5.129015
   H         -1.946793   -3.075403    6.096409
   H          2.213450    1.055287    6.907837
   H          3.703575   -0.467681    6.439827
   H          3.541490   -4.816978   -0.482092
   H          4.978592   -5.432618    1.038837
   H          4.888658   -1.314626   -5.444246
   H          5.245641   -2.575719   -3.674099
   H          6.982637    3.292365    0.756570
   H          5.610690    2.986523    2.418739
   H          0.815490    4.769559   -5.240115
   H          0.272609    3.188011   -6.638364
   H         -1.299092   -2.718845   -6.743644
   H         -0.336952    7.371956    0.486215
   H          1.772029    7.058117    0.925189
   H         -3.235948   -2.671830   -5.743217
   H         -6.493244   -3.656774   -0.396112
   H         -0.735013   -6.882954   -1.677276
   H         -1.116315   -7.573938    0.349119
81
RhAg20_C3_IIIa_Se
  Ag         0.000062    0.000482   -0.071688
  Ag        -1.657010    0.104117    2.180701
  Ag        -2.783800    0.205880   -0.653153
  Ag        -1.550278   -2.313462    0.411385
  Ag         0.754816   -1.478689    2.181366
  Ag         0.919477    1.400485    2.169818
  Ag        -1.227820    2.503949    0.393002
  Ag        -0.944626   -1.499684   -2.252829
  Ag         1.209570   -2.515382   -0.653077
  Ag         2.782073   -0.184529    0.393082
  Ag         1.570507    2.303696   -0.672465
  Ag        -0.827014    1.551421   -2.264231
  Ag         1.755979   -0.075172   -2.264496
  Ag        -3.864020    2.256050    1.653706
  Ag        -0.890442   -4.386771   -1.623179
  Ag         0.011216    0.017175    4.564723
  Ag         3.887904    2.229725    1.633768
  Rh        -0.010650   -0.016839   -4.453645
  Ag        -3.354588    2.952548   -1.645066
  Ag         4.233964    1.416514   -1.656599
  Ag        -0.010159   -4.468204    1.667630
  P        -2.421715    2.847242   -5.182278
  P         3.678081    0.625747   -5.187472
  P        -1.299927   -3.539315   -5.158738
  P         2.425169   -5.970363   -0.673807
  P         3.957408    5.084310   -0.713741
  P        -6.381993    0.883879   -0.680411
  P        -3.516187   -5.241374    0.815038
  P         6.302433   -0.425196    0.777251
  P        -2.784808    5.671121    0.770831
  P        -3.471401    0.916946    5.155849
  P         2.535364    2.586930    5.134008
  P         0.969004   -3.451668    5.159425
  Se        -0.230434    2.387992   -4.731504
  Se        -4.084923    2.051665   -4.007978
  Se         2.180579   -1.034842   -4.723611
  Se         3.823211    2.475041   -4.031458
  Se        -1.987428   -1.408008   -4.712967
  Se         0.231829   -4.578529   -3.996268
  Se         3.363148   -4.028155   -0.459050
  Se         0.325443   -6.388619   -0.107697
  Se         1.807259    4.925649   -0.489394
  Se         5.371759    3.474267   -0.155393
  Se        -5.694496    2.914941   -0.126886
  Se        -5.171358   -0.899055   -0.449184
  Se        -3.550466   -4.621523   -1.257574
  Se        -2.541269   -3.996050    2.376425
  Se         5.770272   -0.767863   -1.291778
  Se         4.746489   -0.195866    2.347436
  Se        -2.228474    5.375486   -1.299050
  Se        -2.190110    4.219952    2.344913
  Se        -1.629420    2.014830    5.407654
  Se        -4.151032    0.131645    3.182350
  Se         2.560043    0.444507    5.402972
  Se         2.193066    3.554265    3.154192
  Se        -0.899106   -2.399514    5.415792
  Se         1.982369   -3.651188    3.183160
   H         4.399340    6.262366   -0.049381
   H         4.298057    5.415126   -2.054067
   H        -2.295082    6.935610    1.200283
   H         3.742269    3.126018    5.658521
   H         1.589348    3.198630    6.002464
   H        -4.540374    1.690032    5.686970
   H        -3.518386   -0.206887    6.026498
   H         1.969475   -2.933473    6.027661
   H         0.830588   -4.763281    5.691318
   H        -4.853742   -5.442844    1.254956
   H        -3.011225   -6.564763    0.951134
   H        -0.850396   -3.581375   -6.508329
   H        -2.461221   -4.362742   -5.275977
   H         2.537507   -6.435247   -2.012915
   H         3.226240   -6.939784   -0.008178
   H         4.970675    0.031339   -5.316064
   H         3.476130    1.032610   -6.536108
   H        -2.682263    2.459186   -6.526387
   H         7.199965    0.671510    0.906102
   H         7.145031   -1.484476    1.214399
   H        -2.558441    4.262561   -5.319409
   H        -4.184287    5.891731    0.903646
   H        -6.836703    1.009999   -2.021794
   H        -7.624049    0.680258   -0.016816
81
RhAg20_C3_IIIc_Se
  Ag        0.033162    0.019796    0.023471
  Ag       -2.767161   -0.157096   -0.322905
  Ag       -1.696750    0.935098    2.217347
  Ag       -1.266382    2.448347   -0.252600
  Ag       -0.819706    0.521992   -2.595042
  Ag       -1.025140   -2.176563   -1.341931
  Ag       -1.428332   -1.900302    1.554009
  Ag        0.898182    2.178742    1.572895
  Ag        1.509959    1.893802   -1.473945
  Ag        1.659592   -0.948743   -2.054512
  Ag        1.289842   -2.447960    0.541471
  Ag        0.808200   -0.557968    2.782067
  Ag        2.783484    0.011419    0.460470
  Ag       -4.158642   -1.271305    2.177349
  Ag        0.959762    4.516521   -0.277296
  Ag       -3.228876   -1.105302   -3.084667
  Ag        1.484771   -3.831965   -2.512734
  Ag        3.294419    1.146890    3.180707
  Rh       -1.589164   -0.897060    4.283556
  Ag        3.935756   -2.429775   -0.716806
  Ag       -0.687485    3.522943   -2.875895
  P        1.633267   -0.305959    6.053274
  P        6.130127   -0.565539    1.528121
  P        3.030623    4.775357    2.707803
  P        2.665762    4.415243   -3.818079
  P        2.581108   -5.924314    0.314020
  P       -4.303195    1.834264    4.229609
  P       -2.355386    5.913590   -0.529158
  P        4.246256   -2.147095   -4.336904
  P       -2.950595   -4.442643    3.331532
  P       -6.190470   -1.199400   -1.033554
  P       -1.776832   -4.156402   -4.249690
  P       -3.073860    1.909685   -5.183796
  Se        3.021301   -1.083397    4.486066
  Se       -0.286404    0.729718    5.475841
  Se        5.037757    1.356389    1.203006
  Se        5.088878   -2.457592    1.709498
  Se        1.861694    3.258222    3.863471
  Se        3.478336    4.475644    0.594312
  Se        3.679050    2.808238   -2.798171
  Se        1.017136    5.553026   -2.867703
  Se        1.051917   -4.885708    1.480755
  Se        3.571786   -5.050232   -1.475297
  Se       -3.970439   -0.379406    4.625037
  Se       -3.638761    2.766684    2.370172
  Se       -0.874578    5.896949    1.052532
  Se       -3.011356    4.057226   -1.569099
  Se        5.266904   -1.193435   -2.680229
  Se        2.032401   -2.143000   -4.516285
  Se       -1.044404   -3.243065    3.897626
  Se       -4.043669   -3.837608    1.528669
  Se       -4.983066   -2.755109   -1.953368
  Se       -5.321319    0.329345    0.332423
  Se       -1.658862   -2.127693   -5.006133
  Se       -0.984005   -4.703158   -2.246086
  Se       -4.293921    1.335148   -3.486324
  Se       -0.875910    1.926303   -5.024037
   H        2.102123   -7.201163   -0.094182
   H        3.663053   -6.338857    1.141407
   H       -2.643876   -5.828812    3.197803
   H       -1.187208   -5.033690   -5.201070
   H       -3.117926   -4.628795   -4.256688
   H       -7.265320   -1.841818   -0.360047
   H       -6.912762   -0.475297   -2.023536
   H       -3.366719    1.118123   -6.328587
   H       -3.505027    3.186742   -5.637099
   H       -3.539198    6.513783   -0.018995
   H       -2.017194    6.859612   -1.537461
   H        4.250349    5.020965    3.398298
   H        2.373868    6.019609    2.921674
   H        3.616822    5.390688   -4.228680
   H        2.174630    4.001708   -5.087412
   H        7.109864   -0.618821    0.497674
   H        6.972445   -0.405235    2.663098
   H        2.383945    0.492522    6.971573
   H        4.688809   -3.489185   -4.503938
   H        4.735855   -1.576386   -5.543882
   H        1.365026   -1.432633    6.881584
   H       -3.822873   -4.509393    4.457868
   H       -3.715464    2.515786    5.332888
   H       -5.675722    2.165001    4.444738
81
IrAg20_T_I_Se
 Ir         0.000000    0.000000    0.000000
 Ag         2.391841    0.008361    1.428808
 Ag        -1.428808    2.391841   -0.008361
 Ag         1.428808    2.391841    0.008361
 Ag        -0.008361   -1.428808    2.391841
 Ag         0.008361    1.428808    2.391841
 Ag         2.391841   -0.008361   -1.428808
 Ag        -2.391841    0.008361   -1.428808
 Ag         1.428808   -2.391841   -0.008361
 Ag        -1.428808   -2.391841    0.008361
 Ag        -0.008361    1.428808   -2.391841
 Ag         0.008361   -1.428808   -2.391841
 Ag        -2.391841   -0.008361    1.428808
 Ag         2.706854    2.706854    2.706854
 Se        4.735227    1.022021    2.427779
 Se        2.427779    4.735227    1.022021
 Se        1.022021    2.427779    4.735227
 Ag         2.666540   -2.666540    2.666540
 Se        2.854979   -1.190230    4.915927
 Se        4.915927   -2.854979    1.190230
 Se        1.190230   -4.915927    2.854979
 Se       -1.190230    4.915927    2.854979
 Ag        -2.666540    2.666540    2.666540
 Se        1.190230    4.915927   -2.854979
 Ag         2.666540    2.666540   -2.666540
 Ag        -2.706854    2.706854   -2.706854
 Se       -2.427779    4.735227   -1.022021
 P        4.643503   -0.122839    4.327018
 P        4.327018   -4.643503    0.122839
 Se        2.427779   -4.735227   -1.022021
 Se       -1.022021   -2.427779    4.735227
 P        0.122839   -4.327018    4.643503
 P       -4.643503    0.122839    4.327018
 Se       -2.854979    1.190230    4.915927
 Ag        -2.706854   -2.706854    2.706854
 P        4.327018    4.643503   -0.122839
 Se        4.915927    2.854979   -1.190230
 Se        4.735227   -1.022021   -2.427779
 P        4.643503    0.122839   -4.327018
 Ag         2.706854   -2.706854   -2.706854
 P        0.122839    4.327018   -4.643503
 Se       -1.022021    2.427779   -4.735227
 P       -0.122839    4.327018    4.643503
 P       -4.327018    4.643503    0.122839
 Se       -4.735227   -1.022021    2.427779
 P       -4.643503   -0.122839   -4.327018
 Se       -4.735227    1.022021   -2.427779
 Se       -2.854979   -1.190230   -4.915927
 Ag        -2.666540   -2.666540   -2.666540
 Se        2.854979    1.190230   -4.915927
 Se       -4.915927    2.854979    1.190230
 Se       -4.915927   -2.854979   -1.190230
 P       -4.327018   -4.643503   -0.122839
 Se       -2.427779   -4.735227    1.022021
 Se       -1.190230   -4.915927   -2.854979
 P       -0.122839   -4.327018   -4.643503
 Se        1.022021   -2.427779   -4.735227
  H        4.283475   -5.775310    0.983719
  H        5.388646   -5.026679   -0.742545
  H        5.775310   -0.983719    4.283475
  H        5.026679    0.742545    5.388646
  H        0.983719   -4.283475    5.775310
  H       -0.742545   -5.388646    5.026679
  H       -4.283475   -5.775310   -0.983719
  H       -5.388646   -5.026679    0.742545
  H        0.742545   -5.388646   -5.026679
  H       -5.775310    0.983719    4.283475
  H       -5.026679   -0.742545    5.388646
  H       -4.283475    5.775310    0.983719
  H       -5.388646    5.026679   -0.742545
  H       -0.983719    4.283475    5.775310
  H        0.742545    5.388646    5.026679
  H       -5.775310   -0.983719   -4.283475
  H       -5.026679    0.742545   -5.388646
  H       -0.742545    5.388646   -5.026679
  H        0.983719    4.283475   -5.775310
  H        4.283475    5.775310   -0.983719
  H        5.388646    5.026679    0.742545
  H        5.775310    0.983719   -4.283475
  H        5.026679   -0.742545   -5.388646
  H       -0.983719   -4.283475   -5.775310
81
IrAg20_T_II_Se
 Ag        -0.056973   -0.024407    0.023410
 Ir         2.295026    0.768332   -1.260459
 Ag        -2.330179    1.550523   -0.553242
 Ag        -0.304010    0.920736   -2.629040
 Ag         2.055571    1.286349    1.475052
 Ag         0.361303    2.720086   -0.333191
 Ag         1.056739   -1.568415   -2.129298
 Ag        -2.391032   -0.771085    1.410854
 Ag         2.369849   -1.452700    0.464507
 Ag         0.343248   -1.030993    2.570009
 Ag        -1.941578   -1.272502   -1.599903
 Ag        -0.474252   -2.738520    0.409124
 Ag        -0.987857    1.695039    2.026002
 Ag         1.536271    3.200608   -2.948137
 Se         3.750529    1.779905   -2.799021
 Se        -0.566261    2.892232   -4.528878
 Se         1.420214    5.160304   -1.109563
 Ag         4.625056    0.313952    0.316816
 Se         6.527565    2.264710   -0.076110
 Se         5.546647   -1.877734   -1.185343
 Se         4.833489   -0.242019    3.063876
 Se        -2.344642    5.275142   -1.620893
 Ag        -2.050380    4.087082    0.790526
 Se        -3.370165   -0.204722   -4.651162
 Ag        -0.952318   -1.393348   -4.332765
 Ag        -4.666059   -0.391668   -0.495012
 Se        -4.760353    1.900720   -1.790846
 P         5.145828    3.151688   -1.480468
 P         5.357751   -3.389937    0.324157
 Se         3.391917   -3.813490    1.317723
 Se         2.857500    3.015288    3.375561
 P         4.760833    1.854870    3.559659
 P        -1.296422    4.387753    4.367494
 Se        -0.412131    5.251905    2.593176
 Ag         1.018921    1.388905    4.307576
 P         0.153472    1.570532   -6.164420
 Se         1.026498   -0.379194   -5.808671
 Se         2.616563   -3.540619   -3.233536
 P         0.981785   -4.474061   -4.407285
 Ag         1.861801   -4.162284   -0.786855
 P        -4.566963   -1.860207   -3.926216
 Se        -4.333438   -2.626431   -1.853537
 P        -0.437017    6.283347   -1.540692
 P        -5.481545    3.244671   -0.162819
 Se        -1.472946    2.181347    4.655473
 P        -5.366866   -2.568507    2.494865
 Se        -5.060733   -0.399468    2.111465
 Se        -3.963178   -4.076384    1.831024
 Ag        -1.746550   -3.061453    3.029301
 Se        -1.106858   -4.050246   -3.993210
 Se        -4.512192    3.355886    1.766389
 Se        -2.217351   -1.586737    5.256105
 P        -0.222164   -1.736870    6.076014
 Se         1.599213   -1.103916    4.944930
 Se         0.255497   -4.855369    3.272083
 P        -0.309992   -6.110012    1.600656
 Se        -0.514630   -5.303770   -0.465884
  H         6.242265   -3.170332    1.417147
  H         5.851845   -4.640099   -0.143151
  H         5.838265    4.033551   -2.365927
  H         4.270359    4.077394   -0.850471
  H         5.692587    2.594377    2.776359
  H         5.255431    2.062889    4.877890
  H         0.065616   -3.066535    6.491957
  H        -0.198423   -1.071106    7.332194
  H         0.577949   -7.219665    1.548909
  H        -2.614717    4.874732    4.588886
  H        -0.638401    4.917875    5.511257
  H        -5.556305    4.527167   -0.773860
  H        -6.863463    2.975051    0.035929
  H        -0.459706    7.366346   -0.617899
  H        -0.239854    6.994379   -2.756087
  H        -5.587622   -2.654117    3.897654
  H        -6.658766   -2.923205    2.017706
  H        -5.940455   -1.556391   -4.134556
  H        -4.428828   -3.003006   -4.761731
  H        -0.956494    1.488175   -7.050265
  H         1.060110    2.315755   -6.966906
  H         1.294257   -4.211727   -5.770017
  H         1.152377   -5.885506   -4.377618
  H        -1.536929   -6.783726    1.855177
81
IrAg20_T_IIIa_Se
 Ag        -0.025988   -0.000121   -0.000067
 Ag         2.211669   -0.346695   -1.706725
 Ag         0.622077    0.451502    2.724140
 Ag         2.209816    1.653959    0.552020
 Ag         0.624696   -2.584356   -0.971401
 Ag         2.212099   -1.302479    1.155285
 Ag         0.621216    2.134119   -1.752706
 Ag        -2.266370    0.171280    1.666559
 Ag        -0.472871   -0.475405   -2.741403
 Ag        -2.264921   -1.531949   -0.683566
 Ag        -0.475685    2.611143    0.959131
 Ag        -2.267026    1.355021   -0.983629
 Ag        -0.472113   -2.136933    1.782000
 Ir         4.458982    0.003469    0.000381
 Se         4.730248    0.295240   -2.379873
 Se         4.728426    1.919264    1.442951
 Se         4.731654   -2.203547    0.937836
 Ag         1.494057   -2.311773   -3.821896
 Se         3.759296   -3.499557   -3.193445
 Se         1.509453   -0.348890   -5.682258
 Se        -0.614161   -4.030927   -4.083821
 Se         3.756532   -1.011819    4.630573
 Ag         1.493360   -2.152359    3.913978
 Se         1.504327    5.097221    2.538283
 Ag         1.488239    4.467478   -0.091752
 Ag        -1.629375    2.272605    3.743101
 Se         0.695095    2.033279    4.940840
 P         5.052201   -1.753218   -3.448167
 P        -0.554137   -0.502207   -6.305970
 Se        -2.234433   -0.240246   -4.864576
 Se         0.701019   -5.294859   -0.709649
 P         0.291501   -5.584809   -2.879097
 P        -0.551670   -5.210293    3.587754
 Se         1.511734   -4.744998    3.144241
 Ag        -1.624025   -4.379845    0.097608
 P         5.046371    3.869690    0.203259
 Se         3.752094    4.519758   -1.436459
 Se         0.694631    3.263313   -4.230797
 P         0.283909    5.286566   -3.396486
 Ag        -1.628659    2.103379   -3.840953
 P        -0.559940    5.711384    2.718533
 Se        -2.238645    4.329867    2.225346
 P         5.051571   -2.104266    3.246383
 P         0.287068    0.298676    6.276134
 Se        -2.232406   -4.095132    2.638419
 P        -5.256567    1.381981    3.307229
 Se        -3.431122    0.377898    4.112364
 Se        -5.325638    2.260381    1.331565
 Ag        -4.655842   -0.003504   -0.000298
 Se        -0.622135    5.551746   -1.448474
 Se        -0.616899   -1.522156    5.532291
 Se        -5.323366   -2.289782    1.293829
 P        -5.253236   -3.560750   -0.455256
 Se        -3.427503   -3.754800   -1.727246
 Se        -5.324770    0.018042   -2.627018
 P        -5.257513    2.168413   -2.852646
 Se        -3.432776    3.368971   -2.385936
  H        -0.817853   -1.750852   -6.934560
  H        -0.776360    0.380305   -7.399084
  H         5.238289   -1.463134   -4.835182
  H         6.365263   -2.203313   -3.131302
  H         1.533428   -6.003227   -3.430708
  H        -0.470664   -6.777689   -3.018013
  H        -6.293683   -3.233993   -1.368839
  H        -5.653974   -4.872251   -0.078809
  H        -5.659874    2.498091   -4.176188
  H        -0.816362   -5.129810    4.983173
  H        -0.772473   -6.598548    3.370680
  H         1.529221    0.031071    6.914207
  H        -0.475542    0.773892    7.378746
  H         5.238578   -3.450246    3.688993
  H         6.363970   -1.603501    3.478662
  H        -6.297154    0.427599    3.481049
  H        -5.657667    2.364204    4.254152
  H        -0.782209    6.216284    4.029551
  H        -0.825532    6.879850    1.951763
  H         5.230070    4.926293    1.147948
  H         6.359587    3.823188   -0.344886
  H         1.525577    5.974043   -3.482462
  H        -0.478378    6.003276   -4.360029
  H        -6.298015    2.794724   -2.111702
81
IrAg20_T_IIIb_Se
  Ag          0.026128    0.000256   -0.000027
  Ag          2.268214   -1.397482   -0.919882
  Ag         -2.212422    0.264908   -1.720179
  Ag         -0.619710   -2.213856   -1.651086
  Ag          2.263571    1.500447   -0.755213
  Ag          0.471529    0.347358   -2.760492
  Ag          0.478137   -2.562714    1.079913
  Ag         -2.212824    1.353270    1.093952
  Ag          2.267261   -0.091008    1.672300
  Ag          0.470633    2.218070    1.680022
  Ag         -2.208023   -1.628151    0.629325
  Ag         -0.620836   -0.324444    2.742333
  Ag         -0.627185    2.535649   -1.090601
  Ag          1.629921   -2.279176   -3.738517
  Se          3.434324   -3.474839   -2.226465
  Se         -0.693210   -3.456525   -4.074118
  Se          2.233543    0.014720   -4.870157
  Ag          4.654982    0.007791   -0.001755
  Se          5.324628   -0.137655   -2.624558
  Se          5.327917   -2.190397    1.434890
  Se          5.321662    2.353127    1.182525
  Se         -1.510436    0.081447   -5.691627
  Ag         -1.496533    2.129755   -3.925391
  Se         -3.748488   -4.583993   -1.222722
  Ag         -1.483537   -4.468487    0.116582
  Ir          -4.458959   -0.007386    0.002065
  Se         -4.730546   -0.410146   -2.361920
  P          5.258512   -2.296298   -2.748616
  P          5.258403   -1.220489    3.367256
  Se          3.432035   -0.181869    4.125289
  Se          3.422743    3.673062   -1.902956
  P          5.249789    3.539587   -0.624909
  P         -0.299897    5.444132   -3.135939
  Se          0.608726    3.837816   -4.267549
  Ag          1.620198    4.380848   -0.108007
  P         -0.281642   -5.438803   -3.146992
  Se          0.626090   -5.613144   -1.189524
  Se          2.243348   -4.218456    2.423915
  P          0.566605   -5.578135    2.980540
  Ag          1.632263   -2.093468    3.844717
  P         -5.043027   -3.859688    0.385299
  Se         -4.725962   -1.853628    1.533029
  P          0.552946    0.207974   -6.322032
  P         -5.055447    1.586132   -3.523805
  Se         -0.706587    5.255192   -0.954885
  P         -5.052951    2.247896    3.146061
  Se         -4.733380    2.240824    0.835452
  Se         -3.755589    1.222913    4.578765
  Ag         -1.493322    2.331462    3.810242
  Se         -1.498675   -4.976080    2.773187
  Se         -3.763188    3.343240   -3.353908
  Se         -1.514660    4.885751    2.921039
  P          0.548841    5.371771    3.341286
  Se          2.229688    4.215096    2.443151
  Se          0.616903    1.778219    5.456073
  P         -0.286887   -0.006477    6.283219
  Se         -0.692616   -1.801760    5.030003
   H          6.297908   -0.257770    3.495740
   H          5.661044   -2.156807    4.358973
   H          6.299118   -2.886345   -1.978617
   H          5.661584   -2.687679   -4.055023
   H          6.289313    3.169598   -1.522930
   H          5.650928    4.867489   -0.311675
   H          0.814448    5.355564    4.738740
   H          0.768895    6.748692    3.060585
   H          0.474766   -0.429241    7.407653
   H         -1.543453    5.832794   -3.705334
   H          0.458934    6.631190   -3.331521
   H         -5.244720    1.231556   -4.895331
   H         -6.367957    2.049924   -3.225059
   H          0.815188    1.426520   -7.007689
   H          0.776217   -0.723871   -7.373185
   H         -5.243216    3.612410    3.526222
   H         -6.364143    1.755243    3.401219
   H         -6.356190   -3.838893   -0.164497
   H         -5.226482   -4.871591    1.377793
   H         -1.523229   -6.129740   -3.199747
   H          0.479969   -6.199487   -4.076772
   H          0.833723   -6.780162    2.268129
   H          0.790133   -6.022043    4.313241
   H         -1.529811    0.290063    6.906780
81
IrAg20_C3_I_Se
  Ir          0.000000    0.000000    0.016722
  Ag          1.705553   -0.231951    2.200612
  Ag          2.746515   -0.281421   -0.500762
  Ag          1.667935    2.155807    0.536295
  Ag         -0.651901    1.593028    2.200612
  Ag         -1.053652   -1.361076    2.200612
  Ag          1.033016   -2.522378    0.536295
  Ag          1.048561    1.340465   -2.191487
  Ag         -1.129540    2.519262   -0.500762
  Ag         -2.700952    0.366571    0.536295
  Ag         -1.616975   -2.237842   -0.500762
  Ag          0.636597   -1.578313   -2.191487
  Ag         -1.685157    0.237847   -2.191487
  Ag          3.666099   -2.565768    1.697060
  Ag          0.971210    4.254042   -1.591614
  Ag          0.000000    0.000000    4.599589
  Ag         -4.055070   -1.892051    1.697060
  Ag          0.000000    0.000000   -4.671115
  Ag          3.198503   -2.968114   -1.591614
  Ag         -4.169714   -1.285928   -1.591614
  Ag          0.388971    4.457819    1.697060
  P         2.471806   -2.725665   -5.118180
  P        -3.596398   -0.777814   -5.118180
  P         1.124592    3.503479   -5.118180
  P        -2.186472    6.069065   -0.163726
  P        -4.162728   -4.928073   -0.163726
  P         6.349201   -1.140992   -0.163726
  P         3.833341    5.131881    0.402152
  P        -6.361010    0.753830    0.402152
  P         2.527669   -5.885711    0.402152
  P         3.034649   -1.788717    5.300594
  P        -3.066399   -1.733725    5.300594
  P         0.031750    3.522442    5.300594
  Se         0.290290   -2.630937   -4.690458
  Se         3.894863   -1.691232   -3.846357
  Se        -2.423604    1.064070   -4.690458
  Se        -3.412081   -2.527435   -3.846357
  Se         2.133314    1.566867   -4.690458
  Se        -0.482782    4.218667   -3.846357
  Se        -3.030234    4.293899   -1.057157
  Se         0.000000    6.391156   -0.055106
  Se        -2.203508   -4.771209   -1.057157
  Se        -5.534903   -3.195578   -0.055106
  Se         5.534903   -3.195578   -0.055106
  Se         5.233742    0.477310   -1.057157
  Se         3.619504    4.515532   -1.662443
  Se         3.017797    3.928853    2.077810
  Se        -5.720317    0.876816   -1.662443
  Se        -4.911385    0.649062    2.077810
  Se         2.100813   -5.392348   -1.662443
  Se         1.893588   -4.577916    2.077810
  Se         0.978584   -2.447165    5.206402
  Se         3.987809   -0.737679    3.596413
  Se        -2.608599    0.376104    5.206402
  Se        -2.632753   -3.084704    3.596413
  Se         1.630015    2.071061    5.206402
  Se        -1.355055    3.822383    3.596413
   H        -4.097915   -5.462509    1.152949
   H        -4.893418   -5.964029   -0.811088
   H         1.977912   -7.167878    0.679078
   H        -4.436338   -1.897338    5.644136
   H        -2.444566   -2.357801    6.417313
   H         3.861312   -2.893312    5.644136
   H         3.264199   -0.938156    6.417313
   H        -0.819632    3.295957    6.417313
   H         0.575026    4.790650    5.644136
   H         5.218609    5.296861    0.679078
   H         3.386681    6.471072    0.583333
   H         0.678671    3.481106   -6.469015
   H         2.176902    4.455838   -5.222337
   H        -2.718292    7.219839   -0.811088
   H        -2.681714    6.280153    1.152949
   H        -4.947320   -0.342666   -5.222337
   H        -3.354062   -1.152806   -6.469015
   H         2.675390   -2.328299   -6.469015
   H        -7.297454   -0.302584    0.583333
   H        -7.196521    1.871017    0.679078
   H         2.770418   -4.113172   -5.222337
   H         3.910772   -6.168488    0.583333
   H         7.611710   -1.255810   -0.811088
   H         6.779629   -0.817644    1.152949
81
IrAg20_C3_IIb_Se
  Ag         0.000734   -0.150720   -0.036600
  Ir         1.123182    2.180993    0.976147
  Ag         2.103865    1.165444   -1.540434
  Ag        -0.570772    2.321454   -1.276469
  Ag        -1.619358    1.767384    1.366814
  Ag         0.371882    0.177827    2.777864
  Ag         2.595817   -0.266650    1.046716
  Ag        -0.265821   -0.075303   -2.818423
  Ag        -2.601148    0.125691   -1.085983
  Ag        -2.026782   -1.269417    1.469984
  Ag         0.644589   -2.478138    1.295915
  Ag         1.939634   -1.797026   -1.269995
  Ag        -1.236217   -2.477419   -1.016083
  Ag         4.037557    2.123599    0.623234
  Ag        -2.512851    1.592357   -3.510858
  Ag        -0.101843    3.076960    3.412589
  Ag        -1.229168   -2.387020    4.059540
  Ag         0.324565   -2.995893   -3.560593
  Ag         4.535174   -0.455684   -1.263863
  Ag        -1.699753   -4.201865    1.236293
  Ag        -3.347222    3.166697   -0.972500
  P         4.035229   -3.302851   -3.593494
  P        -1.705455   -5.794954   -2.157674
  P        -1.271071   -0.745227   -6.104846
  P        -6.104608    1.098931   -1.529429
  P         1.111201   -5.064561    3.924459
  P         4.821895    3.201156   -2.671417
  P        -1.763149    5.173302   -3.659546
  P        -4.761140   -3.100524    3.059080
  P         6.245871   -0.752754    1.884309
  P         2.447784    5.164537    2.795550
  P        -0.355086    0.606234    6.213637
  P        -3.587993    4.513621    2.592649
  Se         2.359910   -4.234544   -2.450072
  Se         4.145646   -1.148957   -3.854182
  Se        -2.127709   -3.866547   -3.199071
  Se        -0.405341   -5.911598   -0.430733
  Se         0.750096   -0.949437   -5.153373
  Se        -3.088120   -0.688624   -4.941076
  Se        -5.093427   -0.676747   -0.774542
  Se        -5.123036    2.557019   -2.864167
  Se         2.356655   -4.100947    2.433110
  Se        -1.097526   -5.016472    3.833548
  Se         5.949241    1.988179   -1.203278
  Se         3.060147    2.443091   -3.671771
  Se        -1.685902    3.570963   -5.109973
  Se        -1.390463    4.901878   -1.483418
  Se        -4.392983   -4.255692    1.268135
  Se        -3.609674   -1.271244    3.626277
  Se         5.931089   -2.148286    0.256908
  Se         4.604326    0.451289    2.743953
  Se         2.153097    4.052350    4.615219
  Se         2.315485    4.193615    0.681308
  Se        -1.797957    1.860554    5.231075
  Se         0.736253   -1.013563    5.135679
  Se        -1.605297    5.326924    2.599758
  Se        -4.119757    2.616877    1.527216
   H         1.468460   -4.635096    5.232647
   H         1.468938   -6.439374    4.014913
   H         6.837335   -1.467622    2.962234
   H        -0.933278    0.021350    7.374333
   H         0.690285    1.367996    6.803810
   H         3.682778    5.879183    2.822443
   H         1.548532    6.268690    2.712533
   H        -4.075842    4.290410    3.910790
   H        -4.519803    5.492063    2.148349
   H        -0.859877    6.195322   -4.062619
   H        -2.990359    5.884906   -3.774680
   H        -1.372392   -1.762124   -7.094612
   H        -1.147833    0.400858   -6.938016
   H        -7.291560    0.681199   -2.194382
   H        -6.669318    1.835454   -0.451317
   H        -2.991662   -6.335702   -1.880235
   H        -1.251624   -6.727035   -3.131835
   H         4.097066   -3.934816   -4.866869
   H        -4.763372   -3.933604    4.212692
   H        -6.122123   -2.690384    3.053278
   H         5.216641   -3.826761   -2.999171
   H         7.309711    0.140515    1.574613
   H         5.766351    3.605493   -3.655928
   H         4.558622    4.449272   -2.043446
81
IrAg20_C3_IIIb_Se
 Ag          0.084209    0.040466   -0.034433
 Ag         -1.474460   -0.416112    2.302106
 Ag         -2.748512   -0.721504   -0.344531
 Ag         -0.645978   -2.594628    0.392298
 Ag          1.348699   -1.287860    2.129330
 Ag          0.574724    1.531778    2.299993
 Ag         -1.878595    1.949957    0.638837
 Ag         -0.652934   -1.511887   -2.240868
 Ag          2.029751   -1.878016   -0.736264
 Ag          2.778173    0.688553    0.405838
 Ag          0.688518    2.735300   -0.437828
 Ag         -1.400844    1.413412   -2.054397
 Ag          1.683939    0.623609   -2.246819
 Ir         -4.192552    0.642240    1.676104
 Ag          0.667945   -4.137999   -1.867970
 Ag          0.288169   -0.312263    4.647163
 Ag          3.284045    3.234790    1.701800
 Ag         -0.209216    0.395219   -4.629586
 Ag         -4.267449    1.588356   -1.095924
 Ag          3.428769    2.843005   -1.513454
 Ag          1.446739   -4.417436    1.196680
 P         -3.404662    2.390344   -4.618347
 P          2.983413    2.226571   -5.120455
 P         -0.167165   -3.279091   -5.290430
 P          4.506349   -4.604704   -0.597961
 P          2.099674    6.171000    0.112064
 P         -5.826108   -2.095971   -0.279197
 P         -2.091113   -5.708735    0.001523
 P          6.317653    1.547193    0.379169
 P         -4.458956    4.608514    0.795790
 P         -3.242573    0.010086    5.404444
 P          2.343324    2.572307    5.253549
 P          1.933313   -3.606294    4.877252
 Se         -1.220701    2.810864   -4.412142
 Se         -4.256412    0.645008   -3.655312
 Se          2.404038    0.090020   -4.808148
 Se          2.295782    3.780616   -3.773093
 Se         -1.706518   -1.764808   -4.730297
 Se          1.721267   -3.409898   -4.229310
 Se          4.559498   -2.543047   -1.267707
 Se          2.646727   -5.802609   -0.683643
 Se          0.291517    5.327593   -0.729106
 Se          4.037503    5.110068    0.011062
 Se         -6.146659    0.061230    0.356594
 Se         -4.171997   -2.633210   -1.603253
 Se         -0.991846   -6.231203   -1.791475
 Se         -1.152376   -4.782240    1.808135
 Se          5.739751    1.489984   -1.707841
 Se          4.906139    1.139171    2.055113
 Se         -5.174532    4.132398   -1.189401
 Se         -3.651902    2.969280    2.285064
 Se         -1.524501    1.336122    5.650506
 Se         -3.829502   -1.014551    3.347846
 Se          2.868395    0.486881    5.082228
 Se          1.466867    3.714719    3.552793
 Se         -0.104464   -2.953118    5.132741
 Se          3.042274   -3.248871    2.988600
  H          1.913384    6.545137    1.471613
  H          2.322011    7.450795   -0.469081
  H         -3.478621    5.643281    0.744679
  H          3.470903    3.309327    5.708633
  H          1.433034    2.792130    6.323017
  H         -4.375473    0.727688    5.884298
  H         -3.214541   -1.044112    6.369429
  H          2.784670   -3.076657    5.886098
  H          2.026568   -4.995183    5.167284
  H         -3.191828   -4.858342   -0.323505
  H         -2.743105   -6.881654    0.475407
  H          0.099288   -3.147553   -6.681719
  H         -0.852460   -4.524502   -5.277098
  H          5.490143   -5.346747   -1.310196
  H          5.021942   -4.719784    0.723466
  H          4.402258    2.210356   -5.225550
  H          2.641719    2.583283   -6.454645
  H         -3.728645    2.392972   -6.004809
  H          6.974440    2.770863    0.689835
  H          7.395339    0.638647    0.562709
  H         -4.043211    3.586963   -4.191868
  H         -5.477659    5.306174    1.509323
  H         -7.045406   -2.598610   -0.829121
  H         -5.746867   -2.875581    0.909709
81
IrAg20_C3_IIId_Se
  Ag         0.006211    0.000193   -0.000203
  Ag         2.251186   -1.623898   -0.343184
  Ag        -0.566561   -2.747947   -0.514706
  Ag         0.446679   -0.914714   -2.639913
  Ag         2.225768    1.129511   -1.262374
  Ag         2.239982    0.549189    1.581995
  Ag         0.470611   -1.821971    2.112796
  Ag        -2.194542   -0.520279   -1.678833
  Ag        -0.609599    1.814067   -2.115822
  Ag         0.428011    2.747584    0.522045
  Ag        -0.585203    0.919864    2.636008
  Ag        -2.178101   -1.227102    1.286352
  Ag        -2.204972    1.694487    0.415797
  Ag         1.788705   -4.294350    1.251345
  Ag        -1.577359    0.211895   -4.473408
  Ag         4.618295    0.037318   -0.015122
  Ag         1.733919    3.258655    3.096097
  Ir        -4.405777   -0.035378    0.015930
  Ag        -1.519984   -4.003978    2.050585
  Ag        -1.581748    3.754899    2.438906
  Ag         1.725240    1.078890   -4.366497
  P        -5.061553   -3.140009    2.173507
  P        -5.116257    3.375838    1.623810
  P        -5.104950   -0.360395   -3.743180
  P        -0.747290    3.762003   -5.178373
  P        -0.700155    2.597182    5.854389
  P        -0.648248   -6.375537   -0.671719
  P         0.825834   -2.150644   -5.953889
  P         0.782998    6.239111    1.102633
  P         0.878919   -4.070112    4.839142
  P         5.267150   -3.517571    0.060361
  P         5.233917    1.887579    3.027663
  P         5.214029    1.755271   -3.140390
  Se        -4.658939   -0.854186    2.274979
  Se        -3.874421   -4.516061    0.961925
  Se        -4.694016    2.326231   -0.405505
  Se        -3.926819    3.032243    3.423198
  Se        -4.667422   -1.585960   -1.818683
  Se        -3.941538    1.387959   -4.343560
  Se        -0.381440    4.249074   -3.097841
  Se        -0.069568    1.880104   -6.128012
  Se        -0.319690    0.555673    5.232621
  Se        -0.052500    4.367207    4.692262
  Se         0.022784   -6.248022    1.434433
  Se        -0.302312   -4.811541   -2.132373
  Se        -1.243174   -2.314871   -5.343597
  Se         2.397647   -1.489824   -4.527105
  Se        -1.287687    5.774856    0.681712
  Se         2.366395    4.686478    0.942518
  Se        -1.198897   -3.490506    4.674578
  Se         2.439232   -3.139062    3.557661
  Se         5.472413   -1.995171    1.577211
  Se         3.309049   -4.029794   -0.876887
  Se         5.438086    2.443799    0.951630
  Se         3.280727    1.305676    3.934301
  Se         5.448002   -0.316827   -2.581278
  Se         3.245559    2.803216   -3.092084
   H        -0.199393    2.768720    7.175259
   H        -2.088308    2.802229    6.083515
   H         1.305010   -3.866862    6.180662
   H         5.770986    2.926558    3.836615
   H         6.119066    0.825196    3.361271
   H         5.820101   -4.732304    0.551257
   H         6.139273   -3.267953   -1.035359
   H         6.086681    2.589292   -2.387839
   H         5.749055    1.942277   -4.444640
   H         1.256981   -3.411409   -6.451000
   H         0.961287   -1.363418   -7.131754
   H        -6.456383    0.080927   -3.673380
   H        -5.218673   -1.282715   -4.828730
   H        -2.135555    3.838900   -5.475808
   H        -0.258299    4.827260   -5.985228
   H        -5.246235    4.776117    1.369705
   H        -6.460507    3.081704    1.987782
   H        -6.409436   -3.320275    1.753078
   H         0.929453    6.867189    2.371312
   H         1.194498    7.303212    0.253581
   H        -5.171447   -3.620972    3.514626
   H         1.035670   -5.481358    4.743215
   H        -2.032142   -6.691700   -0.592945
   H        -0.140226   -7.599431   -1.190253
81
IrAg20_C3_IIa_Se
  Ag           0.032576   -0.074552    0.004246
  Ag           0.497812    1.518510    2.334334
  Ag           0.036308    2.734939   -0.275920
  Ir           -2.101970    1.293080    1.100524
  Ag          -1.010712   -0.939478    2.514915
  Ag           1.906739   -1.076670    1.796606
  Ag           2.534483    1.201976    0.024048
  Ag          -1.970061    1.157529   -1.664248
  Ag          -2.589571   -1.285847    0.064576
  Ag          -0.105258   -2.793446    0.338201
  Ag           2.221149   -1.450551   -1.158731
  Ag           1.017844    0.965316   -2.400412
  Ag          -0.675682   -1.618670   -2.185296
  Ag           2.965384    3.785436    1.264249
  Ag          -4.575854    0.823608   -0.276219
  Ag           1.117169   -0.369095    4.518105
  Ag           2.508712   -3.921778    0.678821
  Ag          -1.156182    0.346183   -4.463778
  Ag           2.383733    3.468040   -1.897956
  Ag           1.164017   -3.902924   -2.163734
  Ag          -3.923958   -0.280821    2.468983
  P           1.456001    2.837643   -5.401746
  P          -0.420878   -3.191153   -5.392763
  P          -4.703661    1.414287   -3.789398
  P          -5.722876   -2.874903    1.044676
  P           5.140089   -3.621559   -1.719219
  P           0.896302    6.440409   -0.173901
  P          -4.473570    4.086911    0.453818
  P          -0.211352   -6.429666    0.117770
  P           5.794801    2.533191   -0.789881
  P           2.802219    2.771828    4.857162
  P           3.144293   -3.398452    4.324466
  P          -2.177020   -0.561354    6.047010
  Se           1.391234    0.628311   -5.065122
  Se           0.741021    4.247161   -3.928182
  Se          -2.112148   -2.106687   -4.404941
  Se           1.616385   -3.008969   -4.683575
  Se          -2.695131    2.399571   -3.943182
  Se          -4.923352   -0.445802   -2.705607
  Se          -4.140458   -3.367067   -0.375875
  Se          -6.332900   -0.816734    1.531459
  Se           4.700233   -1.564633   -2.224140
  Se           3.566701   -5.157383   -1.408709
  Se           2.983167    5.764594   -0.485340
  Se          -0.652142    5.096181    0.637503
  Se          -6.181663    3.031160   -0.360489
  Se          -3.073046    3.147496    2.076488
  Se          -0.732814   -5.763768   -1.874930
  Se           0.269242   -5.027857    1.781677
  Se           4.742402    2.375769   -2.675255
  Se           4.890722    1.938096    1.160641
  Se           3.555159    0.772822    4.468684
  Se           1.454504    3.808370    3.420102
  Se           1.051935   -3.043556    4.770695
  Se           4.058411   -2.653984    2.451039
  Se          -0.745854    1.047239    5.807834
  Se          -2.789362   -1.873788    4.380774
   H           5.987419   -3.697960   -0.578855
   H           6.009364   -4.176069   -2.700263
   H           6.998438    1.784416   -0.893374
   H           3.399145   -4.793974    4.417744
   H           3.988192   -2.911119    5.360416
   H           3.904730    3.633062    5.111353
   H           2.138319    2.826677    6.113937
   H          -1.775065   -1.454583    7.078473
   H          -3.352076   -0.016110    6.632166
   H          -3.596621    4.525536   -0.574521
   H          -4.880173    5.346961    0.987944
   H          -5.209370    1.286221   -5.113589
   H          -5.549460    2.425038   -3.249734
   H          -6.899256   -3.549397    0.615296
   H          -5.493314   -3.552111    2.274435
   H          -0.838362   -4.550657   -5.435256
   H          -0.459477   -2.877921   -6.779712
   H           0.814201    3.102750   -6.643186
   H           0.835898   -7.392873    0.078880
   H          -1.271275   -7.244486    0.601503
   H           2.806753    3.107647   -5.757635
   H           6.331059    3.839300   -0.610233
   H           0.510000    7.030481   -1.410908
   H           0.954601    7.609860    0.635004
81
IrAg20_C3_IIIa_Se
 Ag      -0.066639   -0.022903   -0.027679
 Ag       1.508608    0.804557    2.188745
 Ag       2.727996    0.781988   -0.491146
 Ag       0.580857    2.684237   -0.030141
 Ag      -1.337147    1.545043    1.941622
 Ag      -0.459941   -1.203420    2.502711
 Ag       1.972202   -1.752630    0.863262
 Ag       0.558285    1.211462   -2.454816
 Ag      -2.111355    1.684045   -0.943232
 Ag      -2.721960   -0.722588    0.562141
 Ag      -0.566235   -2.774170   -0.033561
 Ag       1.433940   -1.605852   -1.872100
 Ag      -1.678983   -0.980405   -2.100080
 Ir       4.254413   -0.260679    1.678063
 Ag      -0.910019    3.830462   -2.456812
 Ag      -0.226204    0.959535    4.554766
 Ag      -3.108607   -3.069611    2.226691
 Ag       0.128375   -1.033946   -4.535281
 Ag       4.314574   -1.559061   -0.963989
 Ag      -3.325238   -3.146053   -1.033240
 Ag      -1.685368    4.369709    0.650630
 P       3.426331   -2.797380   -4.343554
 P      -2.949907   -3.076531   -4.686296
 P      -0.211585    2.433040   -5.756242
 P      -4.680003    4.323033   -1.257753
 P      -1.841143   -6.148192    1.013824
 P       5.816466    2.189436   -0.658002
 P       1.287706    6.213380   -0.697239
 P      -6.221248   -1.725623    0.718266
 P       4.604872   -4.312055    1.284133
 P       3.316904    0.911981    5.297977
 P      -2.118707   -1.885155    5.620398
 P      -2.048923    4.169049    4.362246
 Se       1.283044   -3.330826   -4.015902
 Se       4.178934   -0.899982   -3.607112
 Se      -2.504565   -0.887128   -4.690689
 Se      -2.160831   -4.367694   -3.131719
 Se       1.473248    1.177980   -5.010897
 Se      -2.031444    2.680264   -4.594519
 Se      -4.661042    2.190799   -1.613619
 Se      -2.843419    5.554322   -1.407980
 Se      -0.090645   -5.371066    0.004597
 Se      -3.820867   -5.181497    0.821440
 Se       6.181322    0.132885    0.242903
 Se       4.082500    2.603429   -1.908085
 Se       1.234507    5.357385   -2.688473
 Se       0.861812    5.071453    1.166917
 Se      -5.675997   -1.898860   -1.371743
 Se      -4.816195   -1.014304    2.294997
 Se       5.252131   -4.081385   -0.769206
 Se       3.806055   -2.504861    2.579430
 Se       1.654067   -0.417232    5.801110
 Se       3.858330    1.617566    3.075255
 Se      -2.763389    0.120499    5.157191
 Se      -1.236731   -3.224934    4.073949
 Se       0.032357    3.665851    4.617990
 Se      -3.211011    3.440449    2.617676
  H      -1.606861   -6.314756    2.406783
  H      -2.027694   -7.505458    0.628958
  H       3.647009   -5.363461    1.394638
  H      -3.187056   -2.602421    6.225727
  H      -1.162356   -1.894292    6.672102
  H       4.480085    0.323463    5.873024
  H       3.261846    2.105702    6.083511
  H      -2.823662    3.777483    5.488963
  H      -2.206165    5.581099    4.423026
  H       2.575488    6.784485   -0.507230
  H       0.488582    7.389049   -0.631389
  H      -0.564601    1.976488   -7.056208
  H       0.369112    3.690005   -6.082697
  H      -5.628172    4.938658   -2.122254
  H      -5.261686    4.629872    0.003663
  H      -4.367192   -3.164870   -4.777685
  H      -2.588294   -3.602694   -5.957756
  H       3.715268   -2.935842   -5.730957
  H      -6.789598   -2.939933    1.195281
  H      -7.355873   -0.873784    0.807982
  H       4.156918   -3.893165   -3.807877
  H       5.660217   -4.896998    2.044694
  H       7.003309    2.591621   -1.343928
  H       5.840612    3.102663    0.433975
81
IrAg20_C3_IIIc_Se
  Ag        0.033025    0.010018    0.026628
  Ag       -2.369740   -1.101144    1.012995
  Ag       -2.344844    0.273977   -1.595016
  Ag       -0.856471   -2.247019   -1.288234
  Ag        0.415327   -2.382222    1.434991
  Ag       -0.512741    0.143334    2.763299
  Ag       -2.110691    1.881262    0.981002
  Ag        0.339696   -0.129111   -2.747907
  Ag        2.177526   -1.727706   -0.784125
  Ag        2.320802   -0.155199    1.623348
  Ag        0.802115    2.397313    1.311686
  Ag       -0.376322    2.467221   -1.379481
  Ag        2.330510    1.264291   -0.923229
  Ag       -4.839814    0.820172    0.711106
  Ag        1.372159   -2.898033   -3.314654
  Ag       -1.634790   -2.574427    3.505623
  Ag        2.256992    1.349554    4.093552
  Ag        1.640683    2.352595   -3.670261
  Ir       -3.265886    2.917883   -1.650339
  Ag        3.727290    2.538585    1.354316
  Ag        0.876176   -4.455815   -0.650942
  P       -1.384333    4.337206   -4.354007
  P        4.653410    3.704531   -1.986083
  P        2.171596   -0.528215   -5.896364
  P        4.376818   -4.563658   -1.416539
  P        1.925796    4.928428    3.868445
  P       -5.640357   -0.047903   -2.759668
  P       -1.471156   -5.062677   -3.513000
  P        5.616618    0.039635    3.180262
  P       -4.621759    4.183020    2.475573
  P       -5.193614   -2.071224    3.110291
  P        0.180046   -0.916352    6.142090
  P       -0.476718   -5.892244    2.463239
  Se        0.470471    4.611743   -3.182066
  Se       -2.858495    2.659358   -3.990461
  Se        4.108703    1.756997   -2.937767
  Se        3.438470    4.549611   -0.398308
  Se        0.396951    0.693099   -5.351194
  Se        3.376310   -1.446827   -4.333868
  Se        4.786423   -2.467430   -1.110303
  Se        2.584906   -5.288130   -2.507340
  Se        0.404836    4.779603    2.314987
  Se        3.671439    3.560989    3.932697
  Se       -5.471983    1.971687   -1.595383
  Se       -4.070986   -1.542090   -2.567481
  Se       -0.769549   -3.442361   -4.772593
  Se       -1.755323   -4.808781   -1.320257
  Se        5.834188    0.919581    1.210065
  Se        3.721072   -0.908227    3.849069
  Se       -2.060726    4.346264   -0.223811
  Se       -3.997870    1.990415    2.893628
  Se       -3.717249   -1.319658    4.520150
  Se       -4.945471   -1.884795    0.903582
  Se        0.650522   -2.648395    4.919614
  Se       -0.099973    1.095109    5.242304
  Se       -2.328784   -4.799486    2.174165
  Se        1.453668   -4.979181    1.930360
   H        1.358074    4.888656    5.172829
   H        2.480072    6.239807    3.894696
   H       -3.542206    4.805276    3.186780
   H        1.153715   -0.798352    7.171717
   H       -0.993629   -1.130536    6.915478
   H       -6.446004   -1.505589    3.473829
   H       -5.462484   -3.448071    3.350055
   H       -0.339462   -6.329116    3.809972
   H       -0.587833   -7.143740    1.797772
   H       -2.721698   -5.507276   -4.023719
   H       -0.695926   -6.240535   -3.707989
   H        3.009541    0.257063   -6.736002
   H        1.707063   -1.489201   -6.837405
   H        5.484056   -5.172578   -2.070213
   H        4.395416   -5.276773   -0.185838
   H        6.009733    3.550089   -1.584382
   H        4.808806    4.676954   -3.012765
   H       -1.095654    4.253509   -5.746017
   H        6.021117    0.954777    4.192281
   H        6.622649   -0.953727    3.330818
   H       -2.049904    5.592306   -4.283451
   H       -5.473184    4.271941    3.632914
   H       -5.821398    0.292437   -4.131553
   H       -6.929419   -0.591117   -2.480866