70
SL_739_S0
C      10.057150   -7.845848    0.300673
C       9.742512   -9.095028    0.925698
C      10.406391  -10.275722    0.500389
C      11.351527  -10.180695   -0.523991
C      11.672146   -8.964888   -1.159814
C      10.982784   -7.812224   -0.726612
O      11.989784  -11.328311   -0.876903
C      12.977230  -11.403747   -1.855239
C      13.302647  -10.149072   -2.540918
C      12.686486   -8.971088   -2.185647
O      13.490220  -12.478730   -2.034363
C      13.087586   -7.673370   -2.796017
O      17.623908   -7.703667   -2.883677
C      17.635914   -8.994428   -3.259461
C      16.920793   -9.920294   -2.279354
O      18.175313   -9.377094   -4.266866
N      16.128963   -9.185703   -1.326776
C      16.127215  -10.998060   -3.030321
Se     14.567810  -10.257309   -3.990028
N       8.804335   -9.148958    1.933941
C       8.457942  -10.406154    2.582981
C       9.630994  -11.374894    2.596742
C      10.138467  -11.599282    1.174784
C       9.383057   -6.582784    0.781365
C       7.991132   -6.894654    1.327429
C       8.101675   -7.963781    2.405322
C      13.841417   -6.764410   -2.034675
C      14.302677   -5.577744   -2.610875
C      13.978510   -5.267269   -3.934551
C      13.191970   -6.149094   -4.682176
C      12.758530   -7.351591   -4.119629
C      15.872609   -9.694923   -0.088115
O      16.440143  -10.657477    0.389164
O      14.902931   -8.968603    0.511822
C      14.484877   -9.244368    1.888642
C      15.659669   -9.016116    2.840056
C      13.382611   -8.211994    2.117532
C      13.934897  -10.667215    2.010806
H      11.200803   -6.857417   -1.207659
H      18.096816   -7.213506   -3.578739
H      17.716383  -10.434607   -1.709859
H      15.545742   -8.431043   -1.669636
H       8.134756  -10.181145    3.612288
H       7.590341  -10.873175    2.072693
H       9.316905  -12.322470    3.061481
H      10.440175  -10.952362    3.217096
H      11.054408  -12.206820    1.170216
H       9.394565  -12.177331    0.596681
H       9.987361   -6.118675    1.583395
H       9.341711   -5.846224   -0.035955
H       7.513342   -5.998103    1.752864
H       7.343871   -7.262605    0.512918
H       7.098253   -8.273689    2.740624
H       8.615333   -7.543635    3.295283
H      14.075811   -7.006388   -0.994894
H      14.912395   -4.890144   -2.019533
H      14.336498   -4.337267   -4.383781
H      12.918940   -5.902235   -5.711333
H      12.164609   -8.053138   -4.710204
H      16.050984   -7.991688    2.734418
H      15.318513   -9.152815    3.878488
H      16.469231   -9.728638    2.637946
H      12.563688   -8.353664    1.400604
H      13.781564   -7.192921    1.994106
H      12.975644   -8.307125    3.136007
H      13.128676  -10.834836    1.286173
H      14.722367  -11.409266    1.835557
H      13.523929  -10.811475    3.022502
H      15.760701  -11.771114   -2.345088
H      16.753281  -11.461478   -3.804349

70
SL_739_S1
C      10.198651   -7.809229    0.276487
C       9.855613   -9.031096    0.916246
C      10.443932  -10.234695    0.450319
C      11.368442  -10.184453   -0.590505
C      11.788744   -8.974820   -1.210128
C      11.120712   -7.810082   -0.759669
O      11.863235  -11.409198   -0.982796
C      12.782488  -11.508888   -1.993009
C      13.174054  -10.327873   -2.651215
C      12.764320   -9.008860   -2.278363
O      13.259836  -12.626761   -2.236143
C      13.277253   -7.802742   -2.913033
O      16.905988   -7.195542   -2.985470
C      16.758305   -8.448562   -3.413515
C      16.638817   -9.446725   -2.262651
O      16.717587   -8.768712   -4.576891
N      15.823242   -8.906202   -1.208949
C      16.193102  -10.819696   -2.778416
Se     14.543646  -10.882757   -3.847800
N       8.957154   -9.050005    1.969223
C       8.682278  -10.254245    2.735163
C       9.784897  -11.293905    2.592031
C      10.090218  -11.541294    1.116204
C       9.547129   -6.529960    0.743229
C       8.143888   -6.819141    1.272224
C       8.214345   -7.868474    2.374403
C      13.611155   -6.639318   -2.159234
C      14.148523   -5.508110   -2.766052
C      14.382385   -5.473143   -4.147930
C      14.050956   -6.603768   -4.912951
C      13.512368   -7.734672   -4.312698
C      15.713993   -9.551228   -0.009918
O      16.389020  -10.517657    0.294758
O      14.769812   -8.961136    0.737077
C      14.407373   -9.466641    2.066012
C      15.602986   -9.316099    3.007492
C      13.260838   -8.544526    2.474939
C      13.930169  -10.917005    1.967995
H      11.328779   -6.860827   -1.252073
H      16.798027   -6.600029   -3.749786
H      17.660677   -9.603731   -1.865149
H      15.173092   -8.156087   -1.417448
H       8.566736   -9.970186    3.796867
H       7.710688  -10.692212    2.423030
H       9.475916  -12.222381    3.097034
H      10.698035  -10.934001    3.096473
H      10.910508  -12.260983    0.993868
H       9.209451  -11.995611    0.624773
H      10.149024   -6.069866    1.550180
H       9.519079   -5.798290   -0.079437
H       7.666936   -5.909008    1.668632
H       7.510260   -7.192067    0.449501
H       7.194023   -8.182481    2.658784
H       8.667922   -7.424355    3.285861
H      13.485097   -6.653928   -1.075479
H      14.408359   -4.644941   -2.147043
H      14.792099   -4.578577   -4.622887
H      14.205810   -6.596643   -5.994985
H      13.231064   -8.580388   -4.942622
H      15.945441   -8.269557    3.026560
H      15.307083   -9.599743    4.029526
H      16.434331   -9.958557    2.689581
H      12.430890   -8.620935    1.760070
H      13.600429   -7.497960    2.505639
H      12.892244   -8.822342    3.474127
H      13.138227  -11.009232    1.213371
H      14.753206  -11.589660    1.698465
H      13.517831  -11.230943    2.939661
H      16.019619  -11.497438   -1.931663
H      16.954087  -11.243392   -3.448234

71
SL_739_SeO_S0
C      10.082833   -7.856969    0.336337
C       9.749551   -9.119593    0.927434
C      10.395101  -10.299182    0.470050
C      11.335883  -10.193946   -0.556576
C      11.673845   -8.963094   -1.158249
C      11.005408   -7.810636   -0.691611
O      11.951602  -11.341689   -0.941518
C      12.952947  -11.405460   -1.916155
C      13.286173  -10.137760   -2.557465
C      12.678622   -8.962722   -2.190193
O      13.464968  -12.476282   -2.107701
C      13.086616   -7.662319   -2.795370
O      17.662972   -7.730841   -2.858125
C      17.650580   -9.020368   -3.243971
C      16.894973   -9.933797   -2.280929
O      18.193244   -9.409057   -4.245876
N      16.098727   -9.181789   -1.340070
C      16.094924  -10.997731   -3.040746
Se     14.581293  -10.171303   -4.050195
N       8.813882   -9.186240    1.934053
C       8.451119  -10.455274    2.552689
C       9.610984  -11.439272    2.541217
C      10.114458  -11.635273    1.113825
C       9.436171   -6.597447    0.861453
C       8.038767   -6.898731    1.399613
C       8.128146   -8.004867    2.441224
C      13.844370   -6.755206   -2.035303
C      14.304139   -5.568051   -2.611902
C      13.981946   -5.260172   -3.936883
C      13.196827   -6.143196   -4.684595
C      12.758536   -7.343701   -4.120623
C      15.828845   -9.672617   -0.095975
O      16.355065  -10.660016    0.375503
O      14.897795   -8.901713    0.507256
C      14.468336   -9.163608    1.886081
C      15.649310   -8.971836    2.837306
C      13.398326   -8.097352    2.112200
C      13.874078  -10.568473    2.011256
H      11.240755   -6.846321   -1.144940
H      18.166633   -7.246148   -3.535365
H      17.671122  -10.463088   -1.698896
H      15.634375   -8.333855   -1.643440
H       8.131632  -10.250602    3.587208
H       7.576904  -10.896466    2.031753
H       9.284684  -12.393765    2.982636
H      10.425966  -11.043131    3.171429
H      11.025401  -12.250206    1.093409
H       9.365281  -12.192989    0.523007
H      10.051883   -6.174899    1.677680
H       9.409735   -5.832057    0.070521
H       7.580031   -6.007396    1.855603
H       7.383199   -7.224880    0.574261
H       7.118997   -8.309996    2.763160
H       8.645376   -7.624055    3.346301
H      14.076107   -6.996687   -0.994769
H      14.911357   -4.878436   -2.020302
H      14.340593   -4.330901   -4.386844
H      12.926655   -5.898722   -5.714862
H      12.167181   -8.047490   -4.711566
H      16.066785   -7.957026    2.740331
H      15.304857   -9.108651    3.874669
H      16.439802   -9.704297    2.630518
H      12.575029   -8.216717    1.396094
H      13.827549   -7.090887    1.986693
H      12.988702   -8.176533    3.130960
H      13.074508  -10.718653    1.275575
H      14.640567  -11.336579    1.857541
H      13.441075  -10.688583    3.016795
H      15.682770  -11.763970   -2.374811
H      16.696141  -11.466488   -3.831035
O      14.072306  -11.339183   -5.096942

71
SL_739_SeO_S1
C      10.118814   -7.790157    0.265865
C       9.830256   -9.021657    0.918702
C      10.456055  -10.209707    0.455760
C      11.355875  -10.137412   -0.603832
C      11.689874   -8.921608   -1.261532
C      11.005081   -7.769033   -0.798983
O      11.933040  -11.327894   -0.965672
C      12.864091  -11.436406   -1.986611
C      13.056972  -10.256305   -2.772248
C      12.602117   -8.939015   -2.366816
O      13.441779  -12.502020   -2.104694
C      13.136911   -7.713078   -2.949856
O      17.161573   -7.296269   -2.826842
C      16.976884   -8.508561   -3.355078
C      16.635219   -9.562682   -2.300663
O      17.056034   -8.750082   -4.534086
N      15.782388   -9.007124   -1.284561
C      16.082031  -10.835591   -2.947053
Se     14.454957  -10.444766   -3.976047
N       8.952303   -9.063348    1.986929
C       8.735929  -10.269251    2.770029
C       9.876474  -11.266220    2.623056
C      10.167902  -11.519722    1.145859
C       9.438057   -6.531317    0.745559
C       8.052030   -6.863615    1.294185
C       8.172039   -7.907332    2.396947
C      13.607270   -6.658483   -2.116934
C      14.254442   -5.548152   -2.648764
C      14.457478   -5.428951   -4.032526
C      13.973518   -6.437328   -4.874032
C      13.317603   -7.548682   -4.348194
C      15.661869   -9.626316   -0.069875
O      16.324317  -10.594425    0.249376
O      14.727809   -9.005818    0.662593
C      14.391612   -9.449752    2.022236
C      15.609028   -9.261214    2.927911
C      13.258933   -8.503247    2.412888
C      13.909328  -10.901008    1.999036
H      11.171829   -6.819654   -1.308992
H      17.279001   -6.670744   -3.563793
H      17.587494   -9.863852   -1.823102
H      15.197646   -8.202766   -1.488679
H       8.623268   -9.976445    3.829512
H       7.778199  -10.747695    2.475793
H       9.611986  -12.199431    3.144218
H      10.781874  -10.864102    3.108840
H      11.013678  -12.207861    1.016645
H       9.297926  -12.014654    0.674929
H      10.037677   -6.055950    1.545310
H       9.376485   -5.798995   -0.074534
H       7.551701   -5.968620    1.696100
H       7.419407   -7.258060    0.480836
H       7.167078   -8.257024    2.693994
H       8.620438   -7.446132    3.302277
H      13.498348   -6.753106   -1.034600
H      14.626187   -4.772644   -1.973606
H      14.964250   -4.554403   -4.447293
H      14.092454   -6.349708   -5.957174
H      12.908278   -8.296324   -5.030291
H      15.954417   -8.215991    2.893785
H      15.335805   -9.499052    3.967715
H      16.431342   -9.920575    2.621022
H      12.413273   -8.606633    1.720212
H      13.604296   -7.458325    2.390225
H      12.910534   -8.733826    3.431138
H      13.109914  -11.027178    1.257849
H      14.726506  -11.588255    1.749432
H      13.509353  -11.167172    2.989884
H      15.785393  -11.581398   -2.198670
H      16.768859  -11.264146   -3.687883
O      14.252511  -11.853009   -4.873301

72
SL_739_SeO2_S0
C      10.013807   -7.863131    0.360226
C       9.703267   -9.137945    0.941118
C      10.383236  -10.300726    0.486646
C      11.323970  -10.166120   -0.533283
C      11.641610   -8.924019   -1.124157
C      10.944457   -7.788601   -0.655666
O      11.958317  -11.302254   -0.932145
C      12.934089  -11.334695   -1.915975
C      13.260908  -10.052496   -2.521027
C      12.649804   -8.879448   -2.146584
O      13.448008  -12.398634   -2.162692
C      13.010937   -7.563242   -2.737922
O      18.095038   -8.065949   -2.841354
C      17.872477   -9.327100   -3.235343
C      16.977232  -10.114706   -2.280711
O      18.379003   -9.824828   -4.208370
N      16.220727   -9.273702   -1.385593
C      16.104916  -11.116869   -3.050044
Se     14.627225  -10.138235   -3.909587
N       8.753267   -9.232768    1.928005
C       8.407683  -10.515095    2.530894
C       9.590448  -11.471335    2.537269
C      10.128316  -11.647068    1.119878
C       9.322633   -6.623123    0.873729
C       7.924536   -6.966733    1.382598
C       8.027589   -8.069990    2.425666
C      13.797682   -6.670595   -1.994560
C      14.213156   -5.468684   -2.569447
C      13.817974   -5.138296   -3.869039
C      13.003642   -6.011864   -4.594300
C      12.608758   -7.227790   -4.035401
C      15.901010   -9.711220   -0.133634
O      16.384519  -10.698811    0.384538
O      14.970715   -8.903865    0.419934
C      14.540695   -9.087187    1.811589
C      15.727430   -8.867242    2.749396
C      13.491153   -7.991556    1.987425
C      13.920591  -10.473604    2.009663
H      11.165669   -6.819227   -1.104225
H      18.660530   -7.662314   -3.522150
H      17.660461  -10.715709   -1.654880
H      15.773942   -8.448810   -1.774926
H       8.062100  -10.324913    3.559460
H       7.555205  -10.971221    1.988030
H       9.277097  -12.435909    2.965838
H      10.382157  -11.060992    3.187418
H      11.057474  -12.234801    1.117638
H       9.409066  -12.224650    0.511391
H       9.910327   -6.184401    1.701658
H       9.290452   -5.859211    0.081991
H       7.429719   -6.089951    1.828370
H       7.296274   -7.313195    0.544146
H       7.023085   -8.404055    2.731808
H       8.522895   -7.677286    3.337485
H      14.108354   -6.946008   -0.984180
H      14.852184   -4.788254   -2.001205
H      14.152691   -4.200770   -4.320295
H      12.688809   -5.754464   -5.608487
H      12.015369   -7.937884   -4.616289
H      16.168376   -7.870492    2.590378
H      15.381076   -8.931674    3.793130
H      16.500669   -9.629083    2.587888
H      12.664710   -8.128746    1.278232
H      13.938281   -7.000043    1.815680
H      13.081088   -8.015822    3.008741
H      13.123261  -10.649245    1.276408
H      14.674621  -11.261667    1.903295
H      13.478025  -10.532225    3.016674
H      15.645792  -11.872678   -2.402760
H      16.648469  -11.590704   -3.877916
O      14.007876  -10.917369   -5.185187
O      15.242792   -8.639514   -4.114611

72
SL_739_SeO2_S1
C      10.291399   -7.655417    0.523550
C       9.940478   -8.953804    0.978883
C      10.502070  -10.100720    0.349997
C      11.401890   -9.914654   -0.730968
C      11.761625   -8.646764   -1.195541
C      11.182188   -7.541001   -0.538473
O      11.877849  -11.062723   -1.257994
C      12.941732  -11.067338   -2.182696
C      13.287503   -9.781687   -2.715216
C      12.655907   -8.571028   -2.408983
O      13.445072  -12.146753   -2.414971
C      12.758426   -7.396014   -3.247279
O      18.243971   -8.159662   -2.017559
C      17.994446   -9.299086   -2.676046
C      16.970717  -10.187132   -1.971271
O      18.569726   -9.631832   -3.680749
N      16.135958   -9.463325   -1.045021
C      16.168545  -11.000754   -2.987806
Se     14.869725   -9.799241   -3.857260
N       9.053640   -9.119245    2.027620
C       8.744626  -10.424126    2.592868
C       9.835436  -11.447659    2.322994
C      10.165766  -11.479600    0.834233
C       9.687452   -6.444928    1.187867
C       8.289721   -6.779500    1.704127
C       8.355201   -7.990075    2.624657
C      12.913200   -6.079537   -2.731301
C      13.024640   -4.982929   -3.581113
C      12.979243   -5.147956   -4.970276
C      12.843820   -6.440037   -5.500926
C      12.738935   -7.540741   -4.663096
C      15.794885   -9.999221    0.157364
O      16.247823  -11.039567    0.596105
O      14.883326   -9.213655    0.773660
C      14.428415   -9.521496    2.125682
C      15.606849   -9.460822    3.100012
C      13.428491   -8.402678    2.414006
C      13.733465  -10.885906    2.151907
H      11.406217   -6.540641   -0.900967
H      18.889889   -7.670885   -2.555999
H      17.552526  -10.909515   -1.372190
H      15.718518   -8.592906   -1.361838
H       8.584137  -10.292610    3.676379
H       7.777811  -10.776205    2.174408
H       9.500678  -12.433993    2.676921
H      10.740245  -11.182285    2.893971
H      10.995729  -12.162971    0.611611
H       9.300233  -11.866999    0.260920
H      10.321924   -6.116518    2.033236
H       9.655139   -5.603937    0.478910
H       7.848974   -5.936759    2.257981
H       7.621860   -7.000056    0.854372
H       7.342472   -8.329073    2.901810
H       8.863480   -7.720477    3.574045
H      13.047557   -5.927771   -1.660350
H      13.171291   -3.986711   -3.154727
H      13.061953   -4.283339   -5.632815
H      12.815723   -6.587720   -6.583378
H      12.626649   -8.536067   -5.097368
H      16.105513   -8.481325    3.033395
H      15.244114   -9.593527    4.131451
H      16.337482  -10.248642    2.877743
H      12.604335   -8.425255    1.688667
H      13.919806   -7.420617    2.342808
H      13.014164   -8.515828    3.427794
H      12.957576  -10.925261    1.375090
H      14.448473  -11.696048    1.967816
H      13.257910  -11.040779    3.133636
H      15.591764  -11.815343   -2.536613
H      16.789385  -11.360842   -3.818202
O      14.501844  -10.358936   -5.333979
O      15.560209   -8.324325   -3.685228

333
SL_739_anatase
Ti      8.106500    0.308200   -2.920500
O      10.085400    0.321700   -2.966100
O       6.127600    0.294700   -2.874900
Ti     10.473600    2.214500   -2.887700
Ti     10.495200   -1.565900   -3.062900
O       7.751700    0.218200   -1.021700
O       8.494500    2.201100   -2.842100
O       8.516200   -1.579200   -3.017300
Ti      8.128100   -3.472200   -3.095700
O      10.107100   -3.458700   -3.141300
O       6.149200   -3.485600   -3.050100
O       7.773400   -3.562200   -1.196700
Ti      8.194800    0.133600    0.858900
O      10.173700    0.147100    0.813300
O       6.215800    0.120100    0.904500
Ti     10.583500   -1.740500    0.716500
O       8.604500   -1.753800    0.762200
Ti      8.216400   -3.646800    0.683800
O      10.195400   -3.633300    0.638200
O       6.217300   -3.656400    0.643600
Ti      3.420200   -1.719400   -1.010000
O       5.399300   -1.705900   -1.055600
O       1.441300   -1.732800   -0.964400
O       2.977200   -1.634800   -2.890500
O       3.065500   -1.809400    0.889000
Ti      3.398600    2.061000   -0.834800
O       5.377600    2.074500   -0.880400
O       1.419600    2.047600   -0.789200
O       2.955500    2.145600   -2.715300
O       3.043800    1.971000    1.064100
Ti      3.376900    5.841400   -0.659700
O       5.355900    5.854900   -0.705300
O       1.398000    5.828000   -0.614100
O       2.933900    5.926000   -2.540200
O       3.022200    5.751400    1.239300
Ti      3.441900   -5.499800   -1.185000
O       5.420900   -5.486400   -1.230600
O       1.463000   -5.513300   -1.139500
O       2.998900   -5.415300   -3.065600
O       3.087100   -5.589900    0.713800
Ti      3.355200    9.621700   -0.484500
O       5.334300    9.635100   -0.530200
O       1.376300    9.608200   -0.438900
O       2.912200    9.706300   -2.365000
O       3.000500    9.531700    1.414400
Ti      3.463600   -9.280100   -1.360200
O       5.442600   -9.266700   -1.405800
O       1.484600   -9.293600   -1.314600
O       3.020500   -9.195500   -3.240800
O       3.108800   -9.370100    0.538700
Ti     -1.258900   -7.509600    0.726700
O       0.720100   -7.496200    0.681100
O      -3.237800   -7.523100    0.772300
O      -0.849100   -9.397000    0.629900
Ti     -1.280500   -3.729200    0.901800
O       0.698400   -3.715800    0.856200
O      -3.259500   -3.742700    0.947400
Ti     -1.302200    0.051200    1.077000
O       0.676700    0.064600    1.031400
O      -3.281100    0.037700    1.122600
Ti     -1.323900    3.831500    1.252100
O       0.655100    3.845000    1.206500
O      -3.302800    3.818100    1.297700
Ti     -1.345500    7.611900    1.427300
O       0.633400    7.625400    1.381600
O      -3.324500    7.598500    1.472900
Ti     -1.347100   -7.335000   -3.052800
O       0.631800   -7.321600   -3.098400
O      -3.326100   -7.348500   -3.007200
O      -0.937400   -9.222400   -3.149500
Ti     -1.368800   -3.554600   -2.877600
O       0.610100   -3.541200   -2.923200
O      -3.347700   -3.568100   -2.832000
Ti     -1.390500    0.225800   -2.702500
O       0.588500    0.239200   -2.748100
O      -3.369400    0.212300   -2.656900
Ti     -1.412100    4.006100   -2.527300
O       0.566800    4.019600   -2.572900
O      -3.391100    3.992700   -2.481700
Ti     -1.433800    7.786500   -2.352200
O       0.545100    7.800000   -2.397800
O      -3.412700    7.773100   -2.306600
Ti     -6.048000   -9.344800   -1.141100
O      -4.069000   -9.331300   -1.186700
O      -8.026900   -9.358200   -1.095500
Ti     -8.470000   -9.273700   -2.976000
O      -6.402700   -9.434800    0.757900
Ti     -6.069700   -5.564400   -0.965900
O      -4.090600   -5.550900   -1.011500
O      -8.048600   -5.577900   -0.920300
O      -6.424400   -5.654400    0.933000
Ti     -6.091300   -1.784000   -0.790800
O      -4.112300   -1.770600   -0.836400
O      -8.070300   -1.797500   -0.745200
O      -6.446100   -1.874000    1.108200
Ti     -6.113000    1.996400   -0.615600
O      -4.134000    2.009800   -0.661200
O      -8.091900    1.982900   -0.570000
O      -6.556000    2.080900   -2.496100
O      -6.467700    1.906300    1.283300
Ti     -6.134700    5.776700   -0.440500
O      -4.155600    5.790200   -0.486100
O      -8.113600    5.763300   -0.394900
O      -6.577700    5.861300   -2.321000
O      -6.489400    5.686700    1.458500
Ti     -6.156300    9.557000   -0.265300
O      -4.177300    9.570500   -0.311000
O      -8.135300    9.543700   -0.219700
O      -6.511100    9.467100    1.633600
O      -8.791500   -7.560800    0.900300
O     -12.749300   -7.587700    0.991500
O     -10.382400   -5.681300    1.024200
Ti    -10.792100   -3.793900    1.121000
O      -8.813200   -3.780400    1.075400
O     -12.771000   -3.807400    1.166600
Ti    -10.813700   -0.013500    1.296200
O      -8.834800   -0.000100    1.250500
O     -12.792700   -0.027000    1.341800
Ti    -10.835400    3.766900    1.471300
O      -8.856500    3.780300    1.425700
O     -12.814300    3.753400    1.516900
Ti    -10.857100    7.547300    1.646500
O      -8.878100    7.560700    1.600800
O     -12.836000    7.533800    1.692100
O     -10.449000   -9.287100   -2.930300
O      -8.966400    7.735300   -2.178600
O     -12.924300    7.708400   -2.087400
O     -10.557300    9.614800   -2.054600
O     -10.535600    5.834400   -2.229800
Ti    -10.880400   -3.619300   -2.658400
O      -8.901400   -3.605800   -2.704000
O     -12.859300   -3.632800   -2.612800
O     -10.470600   -5.506700   -2.755200
Ti    -10.902000    0.161100   -2.483300
O      -8.923100    0.174500   -2.528900
O     -12.881000    0.147600   -2.437700
O     -10.514000    2.054000   -2.404900
Ti      8.187700    3.896200    1.032900
O      10.166600    3.909700    0.987300
O       6.208800    3.882700    1.078500
O       7.744700    3.980800   -0.847700
Ti      8.166000    7.676600    1.208100
O      10.145000    7.690000    1.162400
O       6.187100    7.663100    1.253700
Ti     10.533100    9.582900    1.240800
O       7.723000    7.761200   -0.672500
O       8.554100    9.569400    1.286400
Ti      8.164400   -7.270300   -3.272000
O      10.143300   -7.256900   -3.317600
O       6.185500   -7.283800   -3.226400
Ti     10.553200   -9.144300   -3.414300
O       8.574100   -9.157800   -3.368700
Ti      8.252700   -7.444900    0.507500
O      10.231600   -7.431500    0.461900
O       6.273800   -7.458400    0.553100
Ti     10.619800   -5.538600    0.540200
Ti     10.641400   -9.318900    0.365100
O       8.640700   -5.552100    0.585800
O       8.662400   -9.332400    0.410700
Ti     -8.577900    9.628300   -2.100200
O      -8.954400    3.909900   -2.355600
Ti     -8.556200    5.847900   -2.275400
Ti    -10.933800    3.887000   -2.310400
Ti      8.084800    4.088500   -2.745400
O      10.063600    4.102000   -2.791000
O       6.105900    4.075000   -2.699800
Ti      5.765200    3.967300   -0.802100
O       3.796500    3.908900   -0.758800
O       8.472800    5.981400   -2.667000
Ti     10.451700    5.994900   -2.712600
Ti      8.063000    7.868800   -2.570200
O      10.041700    7.882400   -2.615800
O       6.084000    7.855200   -2.524600
O       8.442400    9.720500   -2.493500
Ti     10.429700    9.775300   -2.537400
O      12.532100   -9.130900   -3.460000
O      12.495800   -5.350600   -3.284500
O      12.452500    2.228000   -2.933400
O      12.430600    6.008400   -2.758200
O      12.407900    9.829800   -2.581100
O      12.474200   -1.552500   -3.108500
O      12.620400   -9.305500    0.319500
O      12.598700   -5.525200    0.494600
O      12.562300   -1.727100    0.670900
O      12.549300    2.035700    0.845100
O      12.533600    5.816100    1.020100
O      12.511900    9.596300    1.195200
O      -8.889000   -7.431400   -2.881100
Ti    -10.867900   -7.454600   -2.835900
O     -12.846800   -7.477800   -2.790700
O     -12.912700    3.864000   -2.265300
O      -5.682000   -3.671600   -0.887500
O      -6.533900   -1.699400   -2.671300
Ti     -8.512900   -1.712900   -2.625700
O     -10.492300   -1.726300   -2.580000
O     -10.469400    9.440200    1.724800
Ti     -8.490000    9.453700    1.679200
O      -6.598500    9.641700   -2.145800
O     -10.447800    5.659800    1.549700
Ti     -8.534600    2.067500   -2.450500
O     -10.426100    1.879400    1.374500
Ti     -8.446700    1.892900    1.328900
Ti     -8.424600   -1.887500    1.153800
O     -10.404000   -1.900900    1.199400
Ti     -8.491200   -5.493300   -2.800800
Ti     -8.402900   -5.667900    0.978600
O     -10.361100   -9.461700    0.849100
Ti     -8.381700   -9.448300    0.803500
O      -6.490500   -9.260200   -3.021600
O      -6.511800   -5.479800   -2.846400
Ti     -8.468300    5.673300    1.504100
O      -5.747000    7.669600   -0.362100
O      -5.725300    3.889200   -0.537200
Ti     -3.702600   -3.658100   -0.933200
Ti     -3.680400   -7.438500   -1.108300
O      -5.659800   -7.451900   -1.062700
Ti     -3.723700    0.122300   -0.758000
O      -5.703200    0.108800   -0.712400
Ti     -3.745900    3.902700   -0.582900
Ti     -3.767600    7.683100   -0.407700
O      -1.046200    9.679400   -2.273800
O      -1.797000    7.694400   -0.408000
O      -0.957900    9.504800    1.505600
O      -1.024500    5.899100   -2.448900
O      -1.775300    3.914000   -0.583100
O      -1.753700    0.133600   -0.758300
O      -0.981200   -1.661700   -2.799200
O      -0.892900   -1.836300    0.980200
O      -1.732000   -3.646800   -0.933400
O      -0.871200   -5.616700    0.805100
O      -1.710300   -7.427200   -1.108600
O      -0.959500   -5.442100   -2.974400
O      -1.002800    2.118700   -2.624100
O      -0.914500    1.944100    1.155400
O      -0.936200    5.724500    1.330500
Ti      0.933300    9.692800   -2.319400
Ti      1.021600    9.518200    1.460000
Ti      0.954900    5.912500   -2.494600
Ti      1.043200    5.737900    1.284900
Ti      1.064900    1.957600    1.109700
Ti      0.998300   -1.648200   -2.844900
Ti      1.086600   -1.822800    0.934600
Ti      1.019900   -5.428700   -3.020000
Ti      1.108200   -5.603300    0.759400
Ti      1.042000   -9.209000   -3.195200
Ti      1.130300   -9.383600    0.584300
O       3.851200   -7.387300   -1.281800
O       3.829500   -3.606900   -1.106700
O       3.807900    0.173500   -0.931600
Ti      0.976600    2.132200   -2.669700
O       3.764500    7.734300   -0.581300
Ti      5.743600    7.747700   -0.626900
Ti      5.762200    0.206800   -1.020900
Ti      5.783800   -3.573600   -1.196000
Ti      5.830200   -7.373800   -1.327400
Ti     10.555200    5.802600    1.065700
O       8.575700    5.789200    1.111300
O       8.597000    2.008700    0.936100
Ti     10.571100    2.085100    0.893600
Ti     10.518100   -5.361200   -3.302900
O       8.561700   -5.332300   -3.191700
O       7.809700   -7.360400   -1.373000
Ti    -10.945900    7.721800   -2.133000
Ti    -10.770900   -7.574300    0.945900
C       2.851300   -1.820700   12.845300
C       1.664100   -1.421300   13.564100
C       0.583600   -0.845000   12.854800
C       0.718000   -0.654300   11.469300
C       1.881100   -1.014700   10.751400
C       2.938800   -1.606900   11.485900
O      -0.354300   -0.095800   10.839700
C      -0.354300    0.143600    9.406300
C       0.849500   -0.217800    8.692900
C       1.920800   -0.772900    9.326100
O      -1.403100    0.624100    9.071100
C       3.170600   -1.119300    8.601000
O       0.533000   -1.970800    3.345500
C      -0.321100   -1.230800    3.901000
C      -0.824700   -1.571900    5.328300
O      -0.842600   -0.211000    3.366900
N      -0.113100   -2.775700    5.830700
C      -0.807000   -0.352600    6.249800
Se      0.964200    0.237800    6.857100
N       1.594100   -1.570800   14.940100
C       0.372300   -1.189000   15.699800
C      -0.885400   -1.272600   14.824800
C      -0.688500   -0.453200   13.545300
C       3.987400   -2.483100   13.574600
C       4.015900   -2.083400   15.053300
C       2.638700   -2.318100   15.687100
C       3.251800   -2.300900    7.851800
C       4.439700   -2.617500    7.187300
C       5.544000   -1.763400    7.273400
C       5.461300   -0.585300    8.023200
C       4.276300   -0.259200    8.687600
C      -0.385900   -3.220600    7.122100
O      -1.365100   -2.978400    7.802400
O       0.620500   -4.093700    7.499700
C       0.433100   -4.982900    8.678100
C      -0.798300   -5.847400    8.437400
C       1.735700   -5.782800    8.622300
C       0.320100   -4.123200    9.927500
H       3.842200   -1.901300   10.943800
H       0.828500   -2.929900    5.440200
H       0.263600   -1.844800   16.589900
H       0.510600   -0.145500   16.069200
H      -1.763000   -0.906700   15.388200
H      -1.102300   -2.327200   14.562800
H      -1.551000   -0.594500   12.856400
H      -0.667700    0.632700   13.773000
H       3.887100   -3.584800   13.477600
H       4.956300   -2.224600   13.100900
H       4.786500   -2.658400   15.598200
H       4.299300   -1.015200   15.146500
H       2.641400   -1.976900   16.745600
H       2.394000   -3.405300   15.689000
H       2.382900   -2.965600    7.772400
H       4.496000   -3.522900    6.583000
H       6.461600   -2.008500    6.743000
H       6.316100    0.084900    8.080500
H       4.205100    0.662500    9.262600
H      -0.752700   -6.350900    7.465100
H      -0.918200   -6.609000    9.211800
H      -1.713900   -5.231700    8.432200
H       2.608400   -5.136300    8.776300
H       1.863700   -6.255600    7.639900
H       1.751700   -6.565800    9.385100
H       1.171500   -3.439200   10.033700
H      -0.583500   -3.489300    9.888600
H       0.259100   -4.728500   10.835100
H      -1.479400   -0.540600    7.119600
H      -1.269000    0.505700    5.707500
H      -1.916000   -1.871500    5.205300
