#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_S1


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.000217      0.000068      0.140902     Biso  1.000000 Li
   Li2        1.0     0.000767      0.001452      0.391263     Biso  1.000000 Li
   Li3        1.0     0.333189      0.166654      0.307766     Biso  1.000000 Li
   Li4        1.0     0.333338      0.166679      0.057694     Biso  1.000000 Li
   Li5        1.0     0.167572      0.332773      0.474793     Biso  1.000000 Li
   Li6        1.0     0.166772      0.333177      0.224244     Biso  1.000000 Li
   Li7        1.0     0.499914     -0.000156      0.140855     Biso  1.000000 Li
   Li8        1.0     0.500479      0.000537      0.391162     Biso  1.000000 Li
   Li9        1.0     0.833730      0.166814      0.307781     Biso  1.000000 Li
   Li10       1.0     0.833385      0.166655      0.057655     Biso  1.000000 Li
   Li11       1.0     0.666286      0.334916      0.474046     Biso  1.000000 Li
   Li12       1.0     0.666969      0.333375      0.224235     Biso  1.000000 Li
   Li13       1.0     0.000004      0.499930      0.140851     Biso  1.000000 Li
   Li14       1.0     0.000864      0.499046      0.390588     Biso  1.000000 Li
   Li15       1.0     0.333247      0.666055      0.307467     Biso  1.000000 Li
   Li16       1.0     0.333332      0.666641      0.057659     Biso  1.000000 Li
   Li17       1.0     0.166905      0.833406      0.474821     Biso  1.000000 Li
   Li18       1.0     0.166778      0.833303      0.224008     Biso  1.000000 Li
   Li19       1.0     0.500010      0.499940      0.140912     Biso  1.000000 Li
   Li20       1.0     0.497815      0.495497      0.389550     Biso  1.000000 Li
   Li21       1.0     0.833994      0.666176      0.306921     Biso  1.000000 Li
   Li22       1.0     0.833342      0.666631      0.057670     Biso  1.000000 Li
   Li23       1.0     0.667966      0.839653      0.475890     Biso  1.000000 Li
   Li24       1.0     0.666896      0.832987      0.224287     Biso  1.000000 Li
   Li25       1.0     0.000354      0.000460      0.640980     Biso  1.000000 Li
   Li26       1.0     0.000059     -0.000026      0.890949     Biso  1.000000 Li
   Li27       1.0     0.333461      0.166502      0.807706     Biso  1.000000 Li
   Li28       1.0     0.333365      0.169084      0.557132     Biso  1.000000 Li
   Li29       1.0     0.166686      0.333324      0.974289     Biso  1.000000 Li
   Li30       1.0     0.167090      0.333527      0.724422     Biso  1.000000 Li
   Li31       1.0     0.500668      0.000970      0.641490     Biso  1.000000 Li
   Li32       1.0     0.500074      0.000014      0.890969     Biso  1.000000 Li
   Li33       1.0     0.833376      0.166629      0.807739     Biso  1.000000 Li
   Li34       1.0     0.834017      0.167320      0.557860     Biso  1.000000 Li
   Li35       1.0     0.666684      0.333329      0.974289     Biso  1.000000 Li
   Li36       1.0     0.666920      0.333304      0.724294     Biso  1.000000 Li
   Li37       1.0     0.000553      0.499384      0.640613     Biso  1.000000 Li
   Li38       1.0     0.000045      0.500055      0.890957     Biso  1.000000 Li
   Li39       1.0     0.333572      0.666802      0.807700     Biso  1.000000 Li
   Li40       1.0     0.330858      0.666956      0.558328     Biso  1.000000 Li
   Li41       1.0     0.166677      0.833317      0.974295     Biso  1.000000 Li
   Li42       1.0     0.167199      0.833698      0.724495     Biso  1.000000 Li
   Li43       1.0     0.500118      0.500289      0.641122     Biso  1.000000 Li
   Li44       1.0     0.500095      0.500043      0.890969     Biso  1.000000 Li
   Li45       1.0     0.833490      0.666691      0.807803     Biso  1.000000 Li
   Li46       1.0     0.833781      0.667824      0.557986     Biso  1.000000 Li
   Li47       1.0     0.666669      0.833303      0.974279     Biso  1.000000 Li
   Li48       1.0     0.666987      0.834070      0.724233     Biso  1.000000 Li
   O1         1.0     0.019509      0.172898      0.031413     Biso  1.000000 O
   O2         1.0     0.327077      0.346529      0.031407     Biso  1.000000 O
   O3         1.0     0.153430      0.480565      0.031432     Biso  1.000000 O
   O4         1.0     0.327530      0.480437      0.281479     Biso  1.000000 O
   O5         1.0     0.153402      0.172765      0.281343     Biso  1.000000 O
   O6         1.0     0.019770      0.346572      0.281374     Biso  1.000000 O
   O7         1.0     0.352809      0.339691      0.198010     Biso  1.000000 O
   O8         1.0     0.160405      0.013199      0.197934     Biso  1.000000 O
   O9         1.0     0.487044      0.147170      0.198059     Biso  1.000000 O
   O10        1.0     0.159092      0.146310      0.447975     Biso  1.000000 O
   O11        1.0     0.483997      0.336188      0.448847     Biso  1.000000 O
   O12        1.0     0.352262      0.011801      0.448084     Biso  1.000000 O
   O13        1.0     0.185213      0.004752      0.364606     Biso  1.000000 O
   O14        1.0     0.493493      0.179552      0.364779     Biso  1.000000 O
   O15        1.0     0.319297      0.312097      0.364633     Biso  1.000000 O
   O16        1.0     0.493735      0.313820      0.114728     Biso  1.000000 O
   O17        1.0     0.320173      0.006288      0.114740     Biso  1.000000 O
   O18        1.0     0.186284      0.179958      0.114707     Biso  1.000000 O
   O19        1.0     0.519444      0.172881      0.031440     Biso  1.000000 O
   O20        1.0     0.827086      0.346515      0.031439     Biso  1.000000 O
   O21        1.0     0.653440      0.480517      0.031444     Biso  1.000000 O
   O22        1.0     0.827014      0.479719      0.281141     Biso  1.000000 O
   O23        1.0     0.653602      0.172535      0.281367     Biso  1.000000 O
   O24        1.0     0.519347      0.346115      0.281328     Biso  1.000000 O
   O25        1.0     0.852829      0.339489      0.197912     Biso  1.000000 O
   O26        1.0     0.660437      0.012840      0.198054     Biso  1.000000 O
   O27        1.0     0.986984      0.147182      0.197997     Biso  1.000000 O
   O28        1.0     0.660366      0.147801      0.448188     Biso  1.000000 O
   O29        1.0     0.987586      0.339999      0.448113     Biso  1.000000 O
   O30        1.0     0.853022      0.013876      0.448095     Biso  1.000000 O
   O31        1.0     0.686258      0.005816      0.364867     Biso  1.000000 O
   O32        1.0     0.993465      0.180237      0.364710     Biso  1.000000 O
   O33        1.0     0.820055      0.313464      0.364699     Biso  1.000000 O
   O34        1.0     0.993644      0.313670      0.114683     Biso  1.000000 O
   O35        1.0     0.820192      0.006218      0.114694     Biso  1.000000 O
   O36        1.0     0.686064      0.179731      0.114740     Biso  1.000000 O
   O37        1.0     0.019469      0.672895      0.031441     Biso  1.000000 O
   O38        1.0     0.327070      0.846556      0.031436     Biso  1.000000 O
   O39        1.0     0.153470      0.980566      0.031441     Biso  1.000000 O
   O40        1.0     0.327570      0.980670      0.281206     Biso  1.000000 O
   O41        1.0     0.154490      0.672901      0.280895     Biso  1.000000 O
   O42        1.0     0.020212      0.846454      0.281075     Biso  1.000000 O
   O43        1.0     0.353002      0.839545      0.198013     Biso  1.000000 O
   O44        1.0     0.160321      0.512642      0.197855     Biso  1.000000 O
   O45        1.0     0.486926      0.647141      0.198035     Biso  1.000000 O
   O46        1.0     0.161182      0.647790      0.448075     Biso  1.000000 O
   O47        1.0     0.487310      0.840474      0.448276     Biso  1.000000 O
   O48        1.0     0.352816      0.513468      0.447697     Biso  1.000000 O
   O49        1.0     0.187398      0.506534      0.364671     Biso  1.000000 O
   O50        1.0     0.495711      0.679249      0.365145     Biso  1.000000 O
   O51        1.0     0.321723      0.813843      0.364431     Biso  1.000000 O
   O52        1.0     0.493727      0.813804      0.114708     Biso  1.000000 O
   O53        1.0     0.320255      0.506317      0.114662     Biso  1.000000 O
   O54        1.0     0.186205      0.679900      0.114725     Biso  1.000000 O
   O55        1.0     0.519505      0.672893      0.031418     Biso  1.000000 O
   O56        1.0     0.827091      0.846517      0.031422     Biso  1.000000 O
   O57        1.0     0.653467      0.980560      0.031440     Biso  1.000000 O
   O58        1.0     0.827299      0.980516      0.281360     Biso  1.000000 O
   O59        1.0     0.653646      0.672813      0.281328     Biso  1.000000 O
   O60        1.0     0.519969      0.846460      0.281635     Biso  1.000000 O
   O61        1.0     0.852775      0.839606      0.197992     Biso  1.000000 O
   O62        1.0     0.660417      0.513033      0.197992     Biso  1.000000 O
   O63        1.0     0.986890      0.647087      0.197926     Biso  1.000000 O
   O64        1.0     0.988928      0.840680      0.448229     Biso  1.000000 O
   O65        1.0     0.854136      0.513464      0.447930     Biso  1.000000 O
   O66        1.0     0.686290      0.506185      0.364086     Biso  1.000000 O
   O67        1.0     0.995181      0.677108      0.363236     Biso  1.000000 O
   O68        1.0     0.823237      0.815396      0.363972     Biso  1.000000 O
   O69        1.0     0.993701      0.813869      0.114701     Biso  1.000000 O
   O70        1.0     0.820117      0.506249      0.114694     Biso  1.000000 O
   O71        1.0     0.686122      0.679803      0.114713     Biso  1.000000 O
   O72        1.0     0.017822      0.171591      0.531461     Biso  1.000000 O
   O73        1.0     0.323068      0.345765      0.530644     Biso  1.000000 O
   O74        1.0     0.152411      0.481132      0.531623     Biso  1.000000 O
   O75        1.0     0.327165      0.480531      0.781525     Biso  1.000000 O
   O76        1.0     0.153646      0.172958      0.781544     Biso  1.000000 O
   O77        1.0     0.019400      0.346466      0.781538     Biso  1.000000 O
   O78        1.0     0.352993      0.340028      0.698139     Biso  1.000000 O
   O79        1.0     0.160660      0.013416      0.698162     Biso  1.000000 O
   O80        1.0     0.487026      0.147570      0.698134     Biso  1.000000 O
   O81        1.0     0.160347      0.147253      0.948083     Biso  1.000000 O
   O82        1.0     0.486963      0.339635      0.948103     Biso  1.000000 O
   O83        1.0     0.352743      0.013052      0.948100     Biso  1.000000 O
   O84        1.0     0.186301      0.006298      0.864797     Biso  1.000000 O
   O85        1.0     0.493799      0.179917      0.864813     Biso  1.000000 O
   O86        1.0     0.320184      0.313863      0.864843     Biso  1.000000 O
   O87        1.0     0.494015      0.314660      0.614719     Biso  1.000000 O
   O88        1.0     0.320663      0.006533      0.615037     Biso  1.000000 O
   O89        1.0     0.186746      0.180049      0.614781     Biso  1.000000 O
   O90        1.0     0.519270      0.174069      0.531492     Biso  1.000000 O
   O91        1.0     0.826347      0.347088      0.531352     Biso  1.000000 O
   O92        1.0     0.653266      0.482590      0.531580     Biso  1.000000 O
   O93        1.0     0.827140      0.480606      0.781496     Biso  1.000000 O
   O94        1.0     0.653785      0.173298      0.781494     Biso  1.000000 O
   O95        1.0     0.519419      0.346508      0.781536     Biso  1.000000 O
   O96        1.0     0.853296      0.340377      0.697965     Biso  1.000000 O
   O97        1.0     0.661138      0.014420      0.698008     Biso  1.000000 O
   O98        1.0     0.987489      0.147595      0.698220     Biso  1.000000 O
   O99        1.0     0.660328      0.147246      0.948097     Biso  1.000000 O
   O100       1.0     0.986925      0.339639      0.948107     Biso  1.000000 O
   O101       1.0     0.852721      0.013068      0.948103     Biso  1.000000 O
   O102       1.0     0.686219      0.006323      0.864794     Biso  1.000000 O
   O103       1.0     0.993747      0.179869      0.864819     Biso  1.000000 O
   O104       1.0     0.820189      0.313879      0.864827     Biso  1.000000 O
   O105       1.0     0.993677      0.312930      0.614398     Biso  1.000000 O
   O106       1.0     0.820159      0.006504      0.614927     Biso  1.000000 O
   O107       1.0     0.685933      0.180483      0.614783     Biso  1.000000 O
   O108       1.0     0.019763      0.673578      0.531595     Biso  1.000000 O
   O109       1.0     0.326997      0.847339      0.531652     Biso  1.000000 O
   O110       1.0     0.153145      0.980954      0.531826     Biso  1.000000 O
   O111       1.0     0.327558      0.980600      0.781525     Biso  1.000000 O
   O112       1.0     0.153516      0.672798      0.781552     Biso  1.000000 O
   O113       1.0     0.019723      0.846568      0.781522     Biso  1.000000 O
   O114       1.0     0.352670      0.839726      0.698359     Biso  1.000000 O
   O115       1.0     0.160266      0.512969      0.698224     Biso  1.000000 O
   O116       1.0     0.487051      0.647415      0.698260     Biso  1.000000 O
   O117       1.0     0.160377      0.647268      0.948098     Biso  1.000000 O
   O118       1.0     0.486942      0.839637      0.948108     Biso  1.000000 O
   O119       1.0     0.352791      0.513059      0.948088     Biso  1.000000 O
   O120       1.0     0.186204      0.506275      0.864816     Biso  1.000000 O
   O121       1.0     0.493774      0.679917      0.864782     Biso  1.000000 O
   O122       1.0     0.320357      0.813821      0.864802     Biso  1.000000 O
   O123       1.0     0.493995      0.815124      0.615512     Biso  1.000000 O
   O124       1.0     0.319822      0.506552      0.615041     Biso  1.000000 O
   O125       1.0     0.186401      0.680334      0.614890     Biso  1.000000 O
   O126       1.0     0.515734      0.673234      0.532937     Biso  1.000000 O
   O127       1.0     0.825071      0.845716      0.531246     Biso  1.000000 O
   O128       1.0     0.652919      0.980913      0.531629     Biso  1.000000 O
   O129       1.0     0.827384      0.980644      0.781513     Biso  1.000000 O
   O130       1.0     0.653636      0.672906      0.781559     Biso  1.000000 O
   O131       1.0     0.519983      0.846864      0.781433     Biso  1.000000 O
   O132       1.0     0.852906      0.839864      0.698217     Biso  1.000000 O
   O133       1.0     0.660589      0.513143      0.698201     Biso  1.000000 O
   O134       1.0     0.987370      0.647812      0.698262     Biso  1.000000 O
   O135       1.0     0.660389      0.647253      0.948087     Biso  1.000000 O
   O136       1.0     0.986966      0.839674      0.948093     Biso  1.000000 O
   O137       1.0     0.852775      0.513098      0.948095     Biso  1.000000 O
   O138       1.0     0.686290      0.506370      0.864802     Biso  1.000000 O
   O139       1.0     0.993908      0.680036      0.864807     Biso  1.000000 O
   O140       1.0     0.820223      0.813905      0.864808     Biso  1.000000 O
   O141       1.0     0.993585      0.814219      0.614912     Biso  1.000000 O
   O142       1.0     0.820516      0.506934      0.614811     Biso  1.000000 O
   O143       1.0     0.686260      0.680397      0.615062     Biso  1.000000 O
   Nb1        1.0     0.000025     -0.000046      0.999665     Biso  1.000000 Nb
   Nb2        1.0     0.000233     -0.000136      0.249562     Biso  1.000000 Nb
   Nb3        1.0     0.333675      0.166811      0.166339     Biso  1.000000 Nb
   Nb4        1.0     0.332681      0.165948      0.416628     Biso  1.000000 Nb
   Nb5        1.0     0.166389      0.333078      0.332935     Biso  1.000000 Nb
   Nb6        1.0     0.166720      0.333246      0.082950     Biso  1.000000 Nb
   Nb7        1.0     0.500006     -0.000012      0.999667     Biso  1.000000 Nb
   Nb8        1.0     0.500533     -0.000406      0.249519     Biso  1.000000 Nb
   Nb9        1.0     0.833540      0.166601      0.166270     Biso  1.000000 Nb
   Nb10       1.0     0.833566      0.167460      0.416601     Biso  1.000000 Nb
   Nb11       1.0     0.666357      0.332511      0.332897     Biso  1.000000 Nb
   Nb12       1.0     0.666707      0.333210      0.082971     Biso  1.000000 Nb
   Nb13       1.0     0.000012      0.500003      0.999675     Biso  1.000000 Nb
   Nb14       1.0     0.000267      0.499961      0.249490     Biso  1.000000 Nb
   Nb15       1.0     0.333417      0.666399      0.166280     Biso  1.000000 Nb
   Nb16       1.0     0.334284      0.668525      0.416240     Biso  1.000000 Nb
   Nb17       1.0     0.168016      0.833740      0.332597     Biso  1.000000 Nb
   Nb18       1.0     0.166705      0.833338      0.082978     Biso  1.000000 Nb
   Nb19       1.0     0.500093      0.499996      0.999665     Biso  1.000000 Nb
   Nb20       1.0     0.500280      0.499857      0.249637     Biso  1.000000 Nb
   Nb21       1.0     0.833342      0.666648      0.166253     Biso  1.000000 Nb
   Nb22       1.0     0.836537      0.668389      0.415208     Biso  1.000000 Nb
   Nb23       1.0     0.667572      0.833757      0.333035     Biso  1.000000 Nb
   Nb24       1.0     0.666655      0.833279      0.082954     Biso  1.000000 Nb
   Nb25       1.0    -0.000413     -0.000610      0.499731     Biso  1.000000 Nb
   Nb26       1.0     0.000235     -0.000027      0.749791     Biso  1.000000 Nb
   Nb27       1.0     0.333421      0.167059      0.666396     Biso  1.000000 Nb
   Nb28       1.0     0.333355      0.166658      0.916398     Biso  1.000000 Nb
   Nb29       1.0     0.166730      0.333313      0.833081     Biso  1.000000 Nb
   Nb30       1.0     0.168764      0.333845      0.582504     Biso  1.000000 Nb
   Nb31       1.0     0.499616      0.001099      0.499923     Biso  1.000000 Nb
   Nb32       1.0     0.500621      0.000380      0.749638     Biso  1.000000 Nb
   Nb33       1.0     0.835127      0.167842      0.666238     Biso  1.000000 Nb
   Nb34       1.0     0.833355      0.166657      0.916403     Biso  1.000000 Nb
   Nb35       1.0     0.666719      0.333325      0.833058     Biso  1.000000 Nb
   Nb36       1.0     0.667099      0.333841      0.583134     Biso  1.000000 Nb
   Nb37       1.0    -0.000491      0.500722      0.499664     Biso  1.000000 Nb
   Nb38       1.0     0.000026      0.499918      0.749762     Biso  1.000000 Nb
   Nb39       1.0     0.333327      0.666775      0.666658     Biso  1.000000 Nb
   Nb40       1.0     0.333352      0.666628      0.916403     Biso  1.000000 Nb
   Nb41       1.0     0.166989      0.833383      0.833046     Biso  1.000000 Nb
   Nb42       1.0     0.166933      0.834210      0.583329     Biso  1.000000 Nb
   Nb43       1.0     0.501814      0.505317      0.499598     Biso  1.000000 Nb
   Nb44       1.0     0.500200      0.500075      0.749801     Biso  1.000000 Nb
   Nb45       1.0     0.833750      0.666808      0.666625     Biso  1.000000 Nb
   Nb46       1.0     0.833400      0.666694      0.916380     Biso  1.000000 Nb
   Nb47       1.0     0.666738      0.833367      0.833043     Biso  1.000000 Nb
   Nb48       1.0     0.665799      0.833347      0.583522     Biso  1.000000 Nb
   N1         1.0     0.660325      0.647136      0.448126     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_S2


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.000155     -0.000081      0.140889     Biso  1.000000 Li
   Li2        1.0     0.000584     -0.000926      0.391483     Biso  1.000000 Li
   Li3        1.0     0.331861      0.165884      0.308032     Biso  1.000000 Li
   Li4        1.0     0.333270      0.166484      0.057661     Biso  1.000000 Li
   Li5        1.0     0.166117      0.332559      0.474488     Biso  1.000000 Li
   Li6        1.0     0.166558      0.333027      0.224389     Biso  1.000000 Li
   Li7        1.0     0.500002     -0.000082      0.140684     Biso  1.000000 Li
   Li8        1.0     0.499933     -0.000296      0.391465     Biso  1.000000 Li
   Li9        1.0     0.834287      0.165781      0.307345     Biso  1.000000 Li
   Li10       1.0     0.833394      0.166696      0.057609     Biso  1.000000 Li
   Li11       1.0     0.665634      0.332942      0.474581     Biso  1.000000 Li
   Li12       1.0     0.667117      0.332635      0.223559     Biso  1.000000 Li
   Li13       1.0    -0.000088      0.499760      0.140890     Biso  1.000000 Li
   Li14       1.0    -0.001536      0.500413      0.390697     Biso  1.000000 Li
   Li15       1.0     0.332729      0.666159      0.307903     Biso  1.000000 Li
   Li16       1.0     0.333476      0.666772      0.057613     Biso  1.000000 Li
   Li17       1.0     0.164272      0.833239      0.473728     Biso  1.000000 Li
   Li18       1.0     0.166649      0.833446      0.224352     Biso  1.000000 Li
   Li19       1.0     0.500337      0.499779      0.140936     Biso  1.000000 Li
   Li20       1.0     0.493447      0.498574      0.392584     Biso  1.000000 Li
   Li21       1.0     0.837938      0.668793      0.306239     Biso  1.000000 Li
   Li22       1.0     0.833392      0.666674      0.057675     Biso  1.000000 Li
   Li23       1.0     0.666453      0.835786      0.474926     Biso  1.000000 Li
   Li24       1.0     0.667263      0.833538      0.224059     Biso  1.000000 Li
   Li25       1.0    -0.000164     -0.000386      0.641066     Biso  1.000000 Li
   Li26       1.0     0.000003      0.000005      0.890949     Biso  1.000000 Li
   Li27       1.0     0.333367      0.166644      0.807704     Biso  1.000000 Li
   Li28       1.0     0.332936      0.166279      0.557746     Biso  1.000000 Li
   Li29       1.0     0.166671      0.333297      0.974249     Biso  1.000000 Li
   Li30       1.0     0.166693      0.333311      0.724330     Biso  1.000000 Li
   Li31       1.0     0.499697     -0.000486      0.641122     Biso  1.000000 Li
   Li32       1.0     0.499996      0.000022      0.890946     Biso  1.000000 Li
   Li33       1.0     0.833246      0.166636      0.807711     Biso  1.000000 Li
   Li34       1.0     0.834114      0.166176      0.557354     Biso  1.000000 Li
   Li35       1.0     0.666692      0.333344      0.974268     Biso  1.000000 Li
   Li36       1.0     0.666675      0.333243      0.724400     Biso  1.000000 Li
   Li37       1.0     0.000045      0.499791      0.640934     Biso  1.000000 Li
   Li38       1.0    -0.000019      0.499974      0.890939     Biso  1.000000 Li
   Li39       1.0     0.333313      0.666607      0.807728     Biso  1.000000 Li
   Li40       1.0     0.332397      0.666095      0.558223     Biso  1.000000 Li
   Li41       1.0     0.166659      0.833338      0.974293     Biso  1.000000 Li
   Li42       1.0     0.166806      0.833212      0.724298     Biso  1.000000 Li
   Li43       1.0     0.499367      0.499720      0.640895     Biso  1.000000 Li
   Li44       1.0     0.500032      0.499996      0.890932     Biso  1.000000 Li
   Li45       1.0     0.833305      0.666571      0.807721     Biso  1.000000 Li
   Li46       1.0     0.833103      0.666534      0.557865     Biso  1.000000 Li
   Li47       1.0     0.666711      0.833369      0.974262     Biso  1.000000 Li
   Li48       1.0     0.666539      0.833147      0.724293     Biso  1.000000 Li
   O1         1.0     0.019601      0.172954      0.031368     Biso  1.000000 O
   O2         1.0     0.327130      0.346522      0.031378     Biso  1.000000 O
   O3         1.0     0.153591      0.480661      0.031422     Biso  1.000000 O
   O4         1.0     0.327586      0.480444      0.281587     Biso  1.000000 O
   O5         1.0     0.153012      0.173162      0.281398     Biso  1.000000 O
   O6         1.0     0.019796      0.346647      0.281378     Biso  1.000000 O
   O7         1.0     0.352728      0.339509      0.197986     Biso  1.000000 O
   O8         1.0     0.160415      0.013138      0.197953     Biso  1.000000 O
   O9         1.0     0.486900      0.146522      0.197714     Biso  1.000000 O
   O10        1.0     0.161541      0.148747      0.448064     Biso  1.000000 O
   O11        1.0     0.487768      0.341534      0.447899     Biso  1.000000 O
   O12        1.0     0.352406      0.013278      0.448442     Biso  1.000000 O
   O13        1.0     0.187102      0.007543      0.364677     Biso  1.000000 O
   O14        1.0     0.492618      0.177899      0.364933     Biso  1.000000 O
   O15        1.0     0.319289      0.313467      0.364798     Biso  1.000000 O
   O16        1.0     0.493756      0.313851      0.114677     Biso  1.000000 O
   O17        1.0     0.320016      0.006257      0.114611     Biso  1.000000 O
   O18        1.0     0.186178      0.179825      0.114675     Biso  1.000000 O
   O19        1.0     0.519445      0.172945      0.031392     Biso  1.000000 O
   O20        1.0     0.827137      0.346618      0.031379     Biso  1.000000 O
   O21        1.0     0.653486      0.480593      0.031397     Biso  1.000000 O
   O22        1.0     0.827084      0.480263      0.280798     Biso  1.000000 O
   O23        1.0     0.656246      0.171362      0.279922     Biso  1.000000 O
   O24        1.0     0.517784      0.343305      0.280689     Biso  1.000000 O
   O25        1.0     0.853500      0.339800      0.197743     Biso  1.000000 O
   O26        1.0     0.660360      0.012193      0.197504     Biso  1.000000 O
   O27        1.0     0.986886      0.147022      0.198010     Biso  1.000000 O
   O28        1.0     0.659744      0.147061      0.448215     Biso  1.000000 O
   O29        1.0     0.986522      0.340358      0.447999     Biso  1.000000 O
   O30        1.0     0.852214      0.014115      0.448264     Biso  1.000000 O
   O31        1.0     0.685612      0.005435      0.364754     Biso  1.000000 O
   O32        1.0     0.993247      0.179139      0.364771     Biso  1.000000 O
   O33        1.0     0.819696      0.312485      0.364684     Biso  1.000000 O
   O34        1.0     0.993883      0.313865      0.114585     Biso  1.000000 O
   O35        1.0     0.820583      0.006348      0.114535     Biso  1.000000 O
   O36        1.0     0.686304      0.179874      0.114582     Biso  1.000000 O
   O37        1.0     0.019489      0.672909      0.031408     Biso  1.000000 O
   O38        1.0     0.327083      0.846529      0.031426     Biso  1.000000 O
   O39        1.0     0.153386      0.980448      0.031408     Biso  1.000000 O
   O40        1.0     0.328699      0.981437      0.281325     Biso  1.000000 O
   O41        1.0     0.153720      0.673090      0.281451     Biso  1.000000 O
   O42        1.0     0.021298      0.847504      0.281293     Biso  1.000000 O
   O43        1.0     0.352601      0.839182      0.197829     Biso  1.000000 O
   O44        1.0     0.160731      0.512983      0.198007     Biso  1.000000 O
   O45        1.0     0.487075      0.646821      0.198283     Biso  1.000000 O
   O46        1.0     0.159338      0.647415      0.448139     Biso  1.000000 O
   O47        1.0     0.486266      0.839745      0.448273     Biso  1.000000 O
   O48        1.0     0.352503      0.513560      0.448238     Biso  1.000000 O
   O49        1.0     0.185615      0.506206      0.364884     Biso  1.000000 O
   O50        1.0     0.492821      0.679444      0.364945     Biso  1.000000 O
   O51        1.0     0.321386      0.814241      0.364772     Biso  1.000000 O
   O52        1.0     0.493808      0.813590      0.114703     Biso  1.000000 O
   O53        1.0     0.320420      0.506219      0.114732     Biso  1.000000 O
   O54        1.0     0.186250      0.679714      0.114747     Biso  1.000000 O
   O55        1.0     0.519506      0.672926      0.031391     Biso  1.000000 O
   O56        1.0     0.827072      0.846457      0.031352     Biso  1.000000 O
   O57        1.0     0.653402      0.980535      0.031418     Biso  1.000000 O
   O58        1.0     0.826742      0.979141      0.281330     Biso  1.000000 O
   O59        1.0     0.654125      0.670653      0.281899     Biso  1.000000 O
   O60        1.0     0.519528      0.844846      0.281066     Biso  1.000000 O
   O61        1.0     0.852737      0.839282      0.198095     Biso  1.000000 O
   O62        1.0     0.660362      0.512873      0.197971     Biso  1.000000 O
   O63        1.0     0.987248      0.647352      0.197963     Biso  1.000000 O
   O64        1.0     0.660159      0.650747      0.449693     Biso  1.000000 O
   O65        1.0     0.987784      0.843634      0.447252     Biso  1.000000 O
   O66        1.0     0.850918      0.513346      0.448185     Biso  1.000000 O
   O67        1.0     0.997101      0.682739      0.365503     Biso  1.000000 O
   O68        1.0     0.819776      0.813823      0.364434     Biso  1.000000 O
   O69        1.0     0.993703      0.813790      0.114701     Biso  1.000000 O
   O70        1.0     0.820143      0.506265      0.114669     Biso  1.000000 O
   O71        1.0     0.686230      0.679873      0.114727     Biso  1.000000 O
   O72        1.0     0.020516      0.172952      0.531077     Biso  1.000000 O
   O73        1.0     0.326857      0.346419      0.531618     Biso  1.000000 O
   O74        1.0     0.152867      0.480749      0.531510     Biso  1.000000 O
   O75        1.0     0.327090      0.480535      0.781481     Biso  1.000000 O
   O76        1.0     0.153447      0.172889      0.781501     Biso  1.000000 O
   O77        1.0     0.019405      0.346511      0.781504     Biso  1.000000 O
   O78        1.0     0.352630      0.339442      0.698146     Biso  1.000000 O
   O79        1.0     0.160321      0.012913      0.698194     Biso  1.000000 O
   O80        1.0     0.486958      0.147061      0.698157     Biso  1.000000 O
   O81        1.0     0.160330      0.147220      0.948058     Biso  1.000000 O
   O82        1.0     0.486951      0.339659      0.948066     Biso  1.000000 O
   O83        1.0     0.352723      0.013087      0.948071     Biso  1.000000 O
   O84        1.0     0.186180      0.006283      0.864778     Biso  1.000000 O
   O85        1.0     0.493673      0.179864      0.864771     Biso  1.000000 O
   O86        1.0     0.320127      0.313854      0.864789     Biso  1.000000 O
   O87        1.0     0.493575      0.313596      0.614916     Biso  1.000000 O
   O88        1.0     0.319785      0.006006      0.614855     Biso  1.000000 O
   O89        1.0     0.185873      0.179314      0.614928     Biso  1.000000 O
   O90        1.0     0.519143      0.173012      0.531591     Biso  1.000000 O
   O91        1.0     0.826560      0.346212      0.531493     Biso  1.000000 O
   O92        1.0     0.652993      0.480441      0.531779     Biso  1.000000 O
   O93        1.0     0.827022      0.480393      0.781465     Biso  1.000000 O
   O94        1.0     0.653244      0.172697      0.781482     Biso  1.000000 O
   O95        1.0     0.519395      0.346529      0.781479     Biso  1.000000 O
   O96        1.0     0.852671      0.339648      0.698114     Biso  1.000000 O
   O97        1.0     0.660425      0.012997      0.698169     Biso  1.000000 O
   O98        1.0     0.987003      0.147322      0.698166     Biso  1.000000 O
   O99        1.0     0.660351      0.147288      0.948078     Biso  1.000000 O
   O100       1.0     0.986936      0.339679      0.948076     Biso  1.000000 O
   O101       1.0     0.852724      0.013102      0.948072     Biso  1.000000 O
   O102       1.0     0.686133      0.006249      0.864790     Biso  1.000000 O
   O103       1.0     0.993715      0.179902      0.864798     Biso  1.000000 O
   O104       1.0     0.820068      0.313771      0.864770     Biso  1.000000 O
   O105       1.0     0.993050      0.313260      0.614659     Biso  1.000000 O
   O106       1.0     0.820253      0.006374      0.614914     Biso  1.000000 O
   O107       1.0     0.685669      0.179367      0.614945     Biso  1.000000 O
   O108       1.0     0.018710      0.672679      0.531370     Biso  1.000000 O
   O109       1.0     0.326956      0.846029      0.531720     Biso  1.000000 O
   O110       1.0     0.153355      0.979983      0.531440     Biso  1.000000 O
   O111       1.0     0.327041      0.980372      0.781462     Biso  1.000000 O
   O112       1.0     0.153434      0.672850      0.781497     Biso  1.000000 O
   O113       1.0     0.019378      0.846477      0.781534     Biso  1.000000 O
   O114       1.0     0.352659      0.839266      0.698127     Biso  1.000000 O
   O115       1.0     0.160014      0.512796      0.698126     Biso  1.000000 O
   O116       1.0     0.486653      0.646809      0.698047     Biso  1.000000 O
   O117       1.0     0.160345      0.647295      0.948074     Biso  1.000000 O
   O118       1.0     0.486907      0.839659      0.948081     Biso  1.000000 O
   O119       1.0     0.352739      0.513098      0.948074     Biso  1.000000 O
   O120       1.0     0.186174      0.506283      0.864783     Biso  1.000000 O
   O121       1.0     0.493748      0.679880      0.864788     Biso  1.000000 O
   O122       1.0     0.320144      0.813851      0.864784     Biso  1.000000 O
   O123       1.0     0.493689      0.813915      0.615047     Biso  1.000000 O
   O124       1.0     0.318947      0.505507      0.614715     Biso  1.000000 O
   O125       1.0     0.185876      0.679764      0.614774     Biso  1.000000 O
   O126       1.0     0.518015      0.672500      0.532197     Biso  1.000000 O
   O127       1.0     0.826851      0.846820      0.531705     Biso  1.000000 O
   O128       1.0     0.652996      0.980222      0.531547     Biso  1.000000 O
   O129       1.0     0.827089      0.980522      0.781500     Biso  1.000000 O
   O130       1.0     0.653455      0.672896      0.781461     Biso  1.000000 O
   O131       1.0     0.519422      0.846337      0.781485     Biso  1.000000 O
   O132       1.0     0.852768      0.839652      0.698144     Biso  1.000000 O
   O133       1.0     0.660346      0.512923      0.698183     Biso  1.000000 O
   O134       1.0     0.986983      0.647298      0.698164     Biso  1.000000 O
   O135       1.0     0.660337      0.647242      0.948054     Biso  1.000000 O
   O136       1.0     0.986924      0.839654      0.948055     Biso  1.000000 O
   O137       1.0     0.852758      0.513100      0.948077     Biso  1.000000 O
   O138       1.0     0.686197      0.506240      0.864773     Biso  1.000000 O
   O139       1.0     0.993721      0.679849      0.864785     Biso  1.000000 O
   O140       1.0     0.820121      0.813806      0.864778     Biso  1.000000 O
   O141       1.0     0.993356      0.813582      0.614828     Biso  1.000000 O
   O142       1.0     0.820094      0.506103      0.614882     Biso  1.000000 O
   O143       1.0     0.686079      0.679780      0.614940     Biso  1.000000 O
   Nb1        1.0     0.000149     -0.000033      0.999611     Biso  1.000000 Nb
   Nb2        1.0     0.000265      0.000341      0.249578     Biso  1.000000 Nb
   Nb3        1.0     0.333423      0.166484      0.166242     Biso  1.000000 Nb
   Nb4        1.0     0.333958      0.167037      0.416452     Biso  1.000000 Nb
   Nb5        1.0     0.165868      0.333079      0.333253     Biso  1.000000 Nb
   Nb6        1.0     0.166745      0.333178      0.082890     Biso  1.000000 Nb
   Nb7        1.0     0.499967     -0.000035      0.999661     Biso  1.000000 Nb
   Nb8        1.0     0.499605     -0.001370      0.249264     Biso  1.000000 Nb
   Nb9        1.0     0.833403      0.166499      0.166164     Biso  1.000000 Nb
   Nb10       1.0     0.832658      0.167158      0.416379     Biso  1.000000 Nb
   Nb11       1.0     0.664976      0.330186      0.331897     Biso  1.000000 Nb
   Nb12       1.0     0.666675      0.333340      0.082898     Biso  1.000000 Nb
   Nb13       1.0     0.000124      0.500009      0.999638     Biso  1.000000 Nb
   Nb14       1.0     0.000742      0.500264      0.249560     Biso  1.000000 Nb
   Nb15       1.0     0.333798      0.666124      0.166210     Biso  1.000000 Nb
   Nb16       1.0     0.332389      0.667048      0.416615     Biso  1.000000 Nb
   Nb17       1.0     0.167450      0.834038      0.333271     Biso  1.000000 Nb
   Nb18       1.0     0.166515      0.832930      0.082996     Biso  1.000000 Nb
   Nb19       1.0     0.500060      0.500054      0.999624     Biso  1.000000 Nb
   Nb20       1.0     0.499559      0.499013      0.249728     Biso  1.000000 Nb
   Nb21       1.0     0.833390      0.666439      0.166332     Biso  1.000000 Nb
   Nb22       1.0     0.828080      0.664862      0.416288     Biso  1.000000 Nb
   Nb23       1.0     0.664838      0.832348      0.332881     Biso  1.000000 Nb
   Nb24       1.0     0.666933      0.833308      0.082916     Biso  1.000000 Nb
   Nb25       1.0    -0.000493     -0.002121      0.499151     Biso  1.000000 Nb
   Nb26       1.0    -0.000002     -0.000076      0.749748     Biso  1.000000 Nb
   Nb27       1.0     0.333397      0.166483      0.666514     Biso  1.000000 Nb
   Nb28       1.0     0.333394      0.166692      0.916361     Biso  1.000000 Nb
   Nb29       1.0     0.166656      0.333310      0.833035     Biso  1.000000 Nb
   Nb30       1.0     0.165589      0.331597      0.582900     Biso  1.000000 Nb
   Nb31       1.0     0.499169     -0.000265      0.499980     Biso  1.000000 Nb
   Nb32       1.0     0.499890     -0.000342      0.749695     Biso  1.000000 Nb
   Nb33       1.0     0.833404      0.166671      0.666471     Biso  1.000000 Nb
   Nb34       1.0     0.833313      0.166660      0.916375     Biso  1.000000 Nb
   Nb35       1.0     0.666647      0.333268      0.832991     Biso  1.000000 Nb
   Nb36       1.0     0.666606      0.332920      0.583253     Biso  1.000000 Nb
   Nb37       1.0    -0.000361      0.499632      0.499795     Biso  1.000000 Nb
   Nb38       1.0     0.000049      0.499967      0.749723     Biso  1.000000 Nb
   Nb39       1.0     0.332990      0.666130      0.666320     Biso  1.000000 Nb
   Nb40       1.0     0.333349      0.666686      0.916366     Biso  1.000000 Nb
   Nb41       1.0     0.166682      0.833340      0.833031     Biso  1.000000 Nb
   Nb42       1.0     0.166300      0.833301      0.583020     Biso  1.000000 Nb
   Nb43       1.0     0.499982      0.500765      0.500247     Biso  1.000000 Nb
   Nb44       1.0     0.499987      0.500022      0.749708     Biso  1.000000 Nb
   Nb45       1.0     0.833275      0.666523      0.666501     Biso  1.000000 Nb
   Nb46       1.0     0.833345      0.666622      0.916358     Biso  1.000000 Nb
   Nb47       1.0     0.666705      0.833340      0.833035     Biso  1.000000 Nb
   Nb48       1.0     0.666635      0.833363      0.583283     Biso  1.000000 Nb
   N1         1.0     0.686197      0.506342      0.364793     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_S3


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0    -0.000471      0.000152      0.140708     Biso  1.000000 Li
   Li2        1.0     0.002740      0.002456      0.391580     Biso  1.000000 Li
   Li3        1.0     0.333200      0.166358      0.308209     Biso  1.000000 Li
   Li4        1.0     0.333180      0.166573      0.057388     Biso  1.000000 Li
   Li5        1.0     0.165440      0.332807      0.473935     Biso  1.000000 Li
   Li6        1.0     0.164897      0.332471      0.223921     Biso  1.000000 Li
   Li7        1.0     0.500137      0.000154      0.141008     Biso  1.000000 Li
   Li8        1.0     0.502260     -0.000043      0.390379     Biso  1.000000 Li
   Li9        1.0     0.831927      0.165914      0.308146     Biso  1.000000 Li
   Li10       1.0     0.833035      0.166567      0.057633     Biso  1.000000 Li
   Li11       1.0     0.666764      0.332945      0.474350     Biso  1.000000 Li
   Li12       1.0     0.667245      0.332397      0.224589     Biso  1.000000 Li
   Li13       1.0    -0.000274      0.499615      0.141020     Biso  1.000000 Li
   Li14       1.0    -0.000012      0.499218      0.391116     Biso  1.000000 Li
   Li15       1.0     0.335293      0.667022      0.307437     Biso  1.000000 Li
   Li16       1.0     0.333126      0.666436      0.057606     Biso  1.000000 Li
   Li17       1.0     0.167048      0.832673      0.474851     Biso  1.000000 Li
   Li18       1.0     0.166707      0.832854      0.224494     Biso  1.000000 Li
   Li19       1.0     0.498855      0.499260      0.140190     Biso  1.000000 Li
   Li20       1.0     0.500745      0.499601      0.391246     Biso  1.000000 Li
   Li21       1.0     0.838389      0.665290      0.309267     Biso  1.000000 Li
   Li22       1.0     0.832734      0.666420      0.057680     Biso  1.000000 Li
   Li23       1.0     0.666878      0.833244      0.474478     Biso  1.000000 Li
   Li24       1.0     0.664152      0.835430      0.222919     Biso  1.000000 Li
   Li25       1.0    -0.000091     -0.000237      0.640941     Biso  1.000000 Li
   Li26       1.0    -0.000009      0.000019      0.890900     Biso  1.000000 Li
   Li27       1.0     0.333335      0.166666      0.807700     Biso  1.000000 Li
   Li28       1.0     0.333203      0.166146      0.557894     Biso  1.000000 Li
   Li29       1.0     0.166615      0.333357      0.974178     Biso  1.000000 Li
   Li30       1.0     0.166683      0.333311      0.724310     Biso  1.000000 Li
   Li31       1.0     0.499753     -0.000125      0.640962     Biso  1.000000 Li
   Li32       1.0     0.500013      0.000017      0.890932     Biso  1.000000 Li
   Li33       1.0     0.833330      0.166666      0.807695     Biso  1.000000 Li
   Li34       1.0     0.833137      0.166244      0.557822     Biso  1.000000 Li
   Li35       1.0     0.666482      0.333092      0.974241     Biso  1.000000 Li
   Li36       1.0     0.666615      0.333315      0.724300     Biso  1.000000 Li
   Li37       1.0    -0.000053      0.499948      0.640983     Biso  1.000000 Li
   Li38       1.0    -0.000035      0.499974      0.890886     Biso  1.000000 Li
   Li39       1.0     0.333322      0.666651      0.807689     Biso  1.000000 Li
   Li40       1.0     0.333052      0.666407      0.557690     Biso  1.000000 Li
   Li41       1.0     0.166567      0.833408      0.974203     Biso  1.000000 Li
   Li42       1.0     0.166635      0.833272      0.724315     Biso  1.000000 Li
   Li43       1.0     0.499872      0.499866      0.641048     Biso  1.000000 Li
   Li44       1.0     0.499983      0.500024      0.890901     Biso  1.000000 Li
   Li45       1.0     0.833302      0.666669      0.807682     Biso  1.000000 Li
   Li46       1.0     0.833754      0.666402      0.557649     Biso  1.000000 Li
   Li47       1.0     0.666593      0.833315      0.974248     Biso  1.000000 Li
   Li48       1.0     0.666621      0.833247      0.724314     Biso  1.000000 Li
   O1         1.0     0.018998      0.172935      0.031224     Biso  1.000000 O
   O2         1.0     0.326940      0.346601      0.031283     Biso  1.000000 O
   O3         1.0     0.153214      0.480524      0.031280     Biso  1.000000 O
   O4         1.0     0.326131      0.479016      0.281318     Biso  1.000000 O
   O5         1.0     0.153162      0.172004      0.281446     Biso  1.000000 O
   O6         1.0     0.019261      0.345952      0.281445     Biso  1.000000 O
   O7         1.0     0.348536      0.337989      0.196582     Biso  1.000000 O
   O8         1.0     0.158553      0.011308      0.197695     Biso  1.000000 O
   O9         1.0     0.486186      0.148011      0.197885     Biso  1.000000 O
   O10        1.0     0.160513      0.147036      0.448169     Biso  1.000000 O
   O11        1.0     0.487415      0.339785      0.448225     Biso  1.000000 O
   O12        1.0     0.352441      0.012558      0.448329     Biso  1.000000 O
   O13        1.0     0.187071      0.006449      0.364954     Biso  1.000000 O
   O14        1.0     0.494428      0.180163      0.365156     Biso  1.000000 O
   O15        1.0     0.320600      0.313646      0.364910     Biso  1.000000 O
   O16        1.0     0.492953      0.313064      0.114408     Biso  1.000000 O
   O17        1.0     0.319720      0.005737      0.114487     Biso  1.000000 O
   O18        1.0     0.185151      0.178913      0.114187     Biso  1.000000 O
   O19        1.0     0.519480      0.172779      0.031303     Biso  1.000000 O
   O20        1.0     0.826914      0.346437      0.031351     Biso  1.000000 O
   O21        1.0     0.653305      0.480481      0.031362     Biso  1.000000 O
   O22        1.0     0.827650      0.480228      0.281470     Biso  1.000000 O
   O23        1.0     0.653638      0.174059      0.281334     Biso  1.000000 O
   O24        1.0     0.518558      0.344382      0.281592     Biso  1.000000 O
   O25        1.0     0.853271      0.339897      0.197996     Biso  1.000000 O
   O26        1.0     0.659431      0.013978      0.197909     Biso  1.000000 O
   O27        1.0     0.985909      0.145989      0.197971     Biso  1.000000 O
   O28        1.0     0.659942      0.146728      0.448071     Biso  1.000000 O
   O29        1.0     0.985938      0.339664      0.447697     Biso  1.000000 O
   O30        1.0     0.853200      0.013260      0.448315     Biso  1.000000 O
   O31        1.0     0.689215      0.010221      0.363960     Biso  1.000000 O
   O32        1.0     0.995282      0.180798      0.364891     Biso  1.000000 O
   O33        1.0     0.820531      0.315341      0.364711     Biso  1.000000 O
   O34        1.0     0.993438      0.313578      0.114670     Biso  1.000000 O
   O35        1.0     0.819690      0.005889      0.114769     Biso  1.000000 O
   O36        1.0     0.686070      0.179862      0.114626     Biso  1.000000 O
   O37        1.0     0.019057      0.672763      0.031397     Biso  1.000000 O
   O38        1.0     0.326789      0.846372      0.031410     Biso  1.000000 O
   O39        1.0     0.153017      0.980302      0.031392     Biso  1.000000 O
   O40        1.0     0.326200      0.980989      0.281438     Biso  1.000000 O
   O41        1.0     0.153947      0.672908      0.281540     Biso  1.000000 O
   O42        1.0     0.019835      0.846144      0.281655     Biso  1.000000 O
   O43        1.0     0.352619      0.839797      0.198070     Biso  1.000000 O
   O44        1.0     0.160039      0.513125      0.197979     Biso  1.000000 O
   O45        1.0     0.486550      0.646917      0.197398     Biso  1.000000 O
   O46        1.0     0.161147      0.647437      0.448117     Biso  1.000000 O
   O47        1.0     0.487467      0.839399      0.448032     Biso  1.000000 O
   O48        1.0     0.352938      0.512708      0.448119     Biso  1.000000 O
   O49        1.0     0.187383      0.507019      0.364695     Biso  1.000000 O
   O50        1.0     0.495811      0.680057      0.364840     Biso  1.000000 O
   O51        1.0     0.321349      0.813947      0.364825     Biso  1.000000 O
   O52        1.0     0.493424      0.813945      0.114633     Biso  1.000000 O
   O53        1.0     0.319501      0.506384      0.114428     Biso  1.000000 O
   O54        1.0     0.185575      0.679669      0.114664     Biso  1.000000 O
   O55        1.0     0.519351      0.672818      0.031350     Biso  1.000000 O
   O56        1.0     0.826943      0.846516      0.031393     Biso  1.000000 O
   O57        1.0     0.653377      0.980449      0.031376     Biso  1.000000 O
   O58        1.0     0.827408      0.980563      0.281116     Biso  1.000000 O
   O59        1.0     0.518774      0.849318      0.282167     Biso  1.000000 O
   O60        1.0     0.849926      0.837546      0.198529     Biso  1.000000 O
   O61        1.0     0.658868      0.509938      0.197302     Biso  1.000000 O
   O62        1.0     0.986364      0.647198      0.198166     Biso  1.000000 O
   O63        1.0     0.660764      0.647199      0.448382     Biso  1.000000 O
   O64        1.0     0.988039      0.839295      0.448837     Biso  1.000000 O
   O65        1.0     0.852812      0.512906      0.448264     Biso  1.000000 O
   O66        1.0     0.687337      0.508188      0.364624     Biso  1.000000 O
   O67        1.0     0.994495      0.680374      0.364941     Biso  1.000000 O
   O68        1.0     0.823957      0.817391      0.366365     Biso  1.000000 O
   O69        1.0     0.992966      0.813259      0.114928     Biso  1.000000 O
   O70        1.0     0.819931      0.506077      0.114666     Biso  1.000000 O
   O71        1.0     0.685829      0.679662      0.114655     Biso  1.000000 O
   O72        1.0     0.019464      0.172994      0.531569     Biso  1.000000 O
   O73        1.0     0.327192      0.346094      0.531627     Biso  1.000000 O
   O74        1.0     0.153580      0.479929      0.531335     Biso  1.000000 O
   O75        1.0     0.327076      0.480487      0.781455     Biso  1.000000 O
   O76        1.0     0.153404      0.172870      0.781470     Biso  1.000000 O
   O77        1.0     0.019437      0.346541      0.781479     Biso  1.000000 O
   O78        1.0     0.352687      0.339521      0.698116     Biso  1.000000 O
   O79        1.0     0.160147      0.012860      0.698132     Biso  1.000000 O
   O80        1.0     0.486835      0.147179      0.698115     Biso  1.000000 O
   O81        1.0     0.160338      0.147227      0.948038     Biso  1.000000 O
   O82        1.0     0.486944      0.339659      0.948006     Biso  1.000000 O
   O83        1.0     0.352672      0.013030      0.948054     Biso  1.000000 O
   O84        1.0     0.186200      0.006318      0.864749     Biso  1.000000 O
   O85        1.0     0.493713      0.179875      0.864754     Biso  1.000000 O
   O86        1.0     0.320149      0.313838      0.864759     Biso  1.000000 O
   O87        1.0     0.493449      0.313568      0.614844     Biso  1.000000 O
   O88        1.0     0.319763      0.005878      0.614843     Biso  1.000000 O
   O89        1.0     0.186013      0.179798      0.614871     Biso  1.000000 O
   O90        1.0     0.519499      0.172568      0.531558     Biso  1.000000 O
   O91        1.0     0.826803      0.345930      0.531604     Biso  1.000000 O
   O92        1.0     0.653422      0.480324      0.531605     Biso  1.000000 O
   O93        1.0     0.827118      0.480554      0.781467     Biso  1.000000 O
   O94        1.0     0.653447      0.172917      0.781453     Biso  1.000000 O
   O95        1.0     0.519448      0.346539      0.781460     Biso  1.000000 O
   O96        1.0     0.852701      0.339620      0.698126     Biso  1.000000 O
   O97        1.0     0.660349      0.013036      0.698153     Biso  1.000000 O
   O98        1.0     0.986908      0.147254      0.698127     Biso  1.000000 O
   O99        1.0     0.660254      0.147124      0.948027     Biso  1.000000 O
   O100       1.0     0.986827      0.339726      0.947994     Biso  1.000000 O
   O101       1.0     0.852690      0.012997      0.947985     Biso  1.000000 O
   O102       1.0     0.686147      0.006301      0.864728     Biso  1.000000 O
   O103       1.0     0.993740      0.179890      0.864743     Biso  1.000000 O
   O104       1.0     0.820105      0.313830      0.864735     Biso  1.000000 O
   O105       1.0     0.993692      0.313852      0.614850     Biso  1.000000 O
   O106       1.0     0.820042      0.006224      0.614844     Biso  1.000000 O
   O107       1.0     0.686043      0.179691      0.614881     Biso  1.000000 O
   O108       1.0     0.019964      0.672086      0.531416     Biso  1.000000 O
   O109       1.0     0.327273      0.846491      0.531485     Biso  1.000000 O
   O110       1.0     0.153504      0.980625      0.531756     Biso  1.000000 O
   O111       1.0     0.327072      0.980539      0.781460     Biso  1.000000 O
   O112       1.0     0.153432      0.672910      0.781462     Biso  1.000000 O
   O113       1.0     0.019423      0.846545      0.781473     Biso  1.000000 O
   O114       1.0     0.352714      0.839604      0.698124     Biso  1.000000 O
   O115       1.0     0.160346      0.513018      0.698144     Biso  1.000000 O
   O116       1.0     0.486921      0.647167      0.698103     Biso  1.000000 O
   O117       1.0     0.160291      0.647361      0.948046     Biso  1.000000 O
   O118       1.0     0.486879      0.839651      0.948027     Biso  1.000000 O
   O119       1.0     0.352728      0.513102      0.947991     Biso  1.000000 O
   O120       1.0     0.186146      0.506310      0.864755     Biso  1.000000 O
   O121       1.0     0.493679      0.679898      0.864752     Biso  1.000000 O
   O122       1.0     0.320127      0.813866      0.864746     Biso  1.000000 O
   O123       1.0     0.493714      0.813852      0.614849     Biso  1.000000 O
   O124       1.0     0.320142      0.506262      0.614803     Biso  1.000000 O
   O125       1.0     0.186251      0.679555      0.614829     Biso  1.000000 O
   O126       1.0     0.519308      0.672639      0.531573     Biso  1.000000 O
   O127       1.0     0.827137      0.846505      0.531618     Biso  1.000000 O
   O128       1.0     0.653514      0.980261      0.531504     Biso  1.000000 O
   O129       1.0     0.827028      0.980509      0.781449     Biso  1.000000 O
   O130       1.0     0.653378      0.672885      0.781446     Biso  1.000000 O
   O131       1.0     0.519407      0.846553      0.781473     Biso  1.000000 O
   O132       1.0     0.852713      0.839605      0.698096     Biso  1.000000 O
   O133       1.0     0.660311      0.512978      0.698119     Biso  1.000000 O
   O134       1.0     0.986937      0.647215      0.698116     Biso  1.000000 O
   O135       1.0     0.660300      0.647290      0.948014     Biso  1.000000 O
   O136       1.0     0.986876      0.839683      0.948025     Biso  1.000000 O
   O137       1.0     0.852637      0.513055      0.948003     Biso  1.000000 O
   O138       1.0     0.686143      0.506313      0.864736     Biso  1.000000 O
   O139       1.0     0.993716      0.679893      0.864747     Biso  1.000000 O
   O140       1.0     0.820103      0.813822      0.864732     Biso  1.000000 O
   O141       1.0     0.993502      0.813309      0.614762     Biso  1.000000 O
   O142       1.0     0.819960      0.506013      0.614835     Biso  1.000000 O
   O143       1.0     0.686023      0.679699      0.614870     Biso  1.000000 O
   Nb1        1.0    -0.000356     -0.000042      0.999586     Biso  1.000000 Nb
   Nb2        1.0     0.000857     -0.000942      0.249569     Biso  1.000000 Nb
   Nb3        1.0     0.332277      0.165158      0.165922     Biso  1.000000 Nb
   Nb4        1.0     0.333934      0.166425      0.416668     Biso  1.000000 Nb
   Nb5        1.0     0.167863      0.333835      0.333012     Biso  1.000000 Nb
   Nb6        1.0     0.166393      0.333151      0.082799     Biso  1.000000 Nb
   Nb7        1.0     0.499741     -0.000392      0.999640     Biso  1.000000 Nb
   Nb8        1.0     0.499842      0.000583      0.249921     Biso  1.000000 Nb
   Nb9        1.0     0.833365      0.166965      0.166268     Biso  1.000000 Nb
   Nb10       1.0     0.831686      0.164517      0.415832     Biso  1.000000 Nb
   Nb11       1.0     0.666510      0.333743      0.333078     Biso  1.000000 Nb
   Nb12       1.0     0.666356      0.333123      0.082890     Biso  1.000000 Nb
   Nb13       1.0    -0.000314      0.499763      0.999559     Biso  1.000000 Nb
   Nb14       1.0     0.000578      0.499781      0.249866     Biso  1.000000 Nb
   Nb15       1.0     0.332853      0.666947      0.166221     Biso  1.000000 Nb
   Nb16       1.0     0.333407      0.666291      0.416498     Biso  1.000000 Nb
   Nb17       1.0     0.168077      0.833702      0.333249     Biso  1.000000 Nb
   Nb18       1.0     0.165646      0.832719      0.082839     Biso  1.000000 Nb
   Nb19       1.0     0.499969      0.499999      0.999546     Biso  1.000000 Nb
   Nb20       1.0     0.498605      0.496711      0.248561     Biso  1.000000 Nb
   Nb21       1.0     0.832851      0.665832      0.166408     Biso  1.000000 Nb
   Nb22       1.0     0.834217      0.667454      0.416926     Biso  1.000000 Nb
   Nb23       1.0     0.670208      0.831520      0.332939     Biso  1.000000 Nb
   Nb24       1.0     0.666321      0.833077      0.082952     Biso  1.000000 Nb
   Nb25       1.0     0.000114      0.000043      0.499923     Biso  1.000000 Nb
   Nb26       1.0    -0.000059     -0.000018      0.749702     Biso  1.000000 Nb
   Nb27       1.0     0.333098      0.166388      0.666419     Biso  1.000000 Nb
   Nb28       1.0     0.333285      0.166601      0.916345     Biso  1.000000 Nb
   Nb29       1.0     0.166681      0.333295      0.833009     Biso  1.000000 Nb
   Nb30       1.0     0.166589      0.333291      0.583088     Biso  1.000000 Nb
   Nb31       1.0     0.500340     -0.000049      0.499684     Biso  1.000000 Nb
   Nb32       1.0     0.500010      0.000036      0.749699     Biso  1.000000 Nb
   Nb33       1.0     0.833287      0.166620      0.666443     Biso  1.000000 Nb
   Nb34       1.0     0.833156      0.166614      0.916312     Biso  1.000000 Nb
   Nb35       1.0     0.666624      0.333347      0.832990     Biso  1.000000 Nb
   Nb36       1.0     0.666396      0.333085      0.583149     Biso  1.000000 Nb
   Nb37       1.0    -0.000669      0.498218      0.499572     Biso  1.000000 Nb
   Nb38       1.0     0.000006      0.499966      0.749703     Biso  1.000000 Nb
   Nb39       1.0     0.333278      0.666612      0.666424     Biso  1.000000 Nb
   Nb40       1.0     0.333162      0.666642      0.916330     Biso  1.000000 Nb
   Nb41       1.0     0.166661      0.833340      0.832983     Biso  1.000000 Nb
   Nb42       1.0     0.166486      0.832761      0.582987     Biso  1.000000 Nb
   Nb43       1.0     0.499743      0.499583      0.499908     Biso  1.000000 Nb
   Nb44       1.0     0.499941      0.499939      0.749677     Biso  1.000000 Nb
   Nb45       1.0     0.833328      0.666608      0.666419     Biso  1.000000 Nb
   Nb46       1.0     0.833328      0.666737      0.916314     Biso  1.000000 Nb
   Nb47       1.0     0.666571      0.833268      0.832986     Biso  1.000000 Nb
   Nb48       1.0     0.666584      0.833126      0.583129     Biso  1.000000 Nb
   N1         1.0     0.653479      0.673009      0.281460     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_I1


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.002869      0.953529      0.117251     Biso  1.000000 Li
   Li2        1.0    -0.000588      0.950161      0.367539     Biso  1.000000 Li
   Li3        1.0     0.333926      0.118214      0.283036     Biso  1.000000 Li
   Li4        1.0     0.337280      0.121637      0.034213     Biso  1.000000 Li
   Li5        1.0     0.162526      0.281415      0.449754     Biso  1.000000 Li
   Li6        1.0     0.169147      0.284858      0.200454     Biso  1.000000 Li
   Li7        1.0     0.503246      0.953668      0.117487     Biso  1.000000 Li
   Li8        1.0     0.500148      0.945811      0.367175     Biso  1.000000 Li
   Li9        1.0     0.834666      0.117806      0.283775     Biso  1.000000 Li
   Li10       1.0     0.837310      0.121657      0.034189     Biso  1.000000 Li
   Li11       1.0     0.669489      0.282702      0.451749     Biso  1.000000 Li
   Li12       1.0     0.668740      0.285259      0.200800     Biso  1.000000 Li
   Li13       1.0     0.003148      0.453589      0.117233     Biso  1.000000 Li
   Li14       1.0     0.001309      0.450811      0.367259     Biso  1.000000 Li
   Li15       1.0     0.335296      0.617253      0.283736     Biso  1.000000 Li
   Li16       1.0     0.337251      0.621597      0.034234     Biso  1.000000 Li
   Li17       1.0     0.167402      0.783137      0.451304     Biso  1.000000 Li
   Li18       1.0     0.169086      0.784993      0.200513     Biso  1.000000 Li
   Li19       1.0     0.503096      0.453554      0.117328     Biso  1.000000 Li
   Li20       1.0     0.494756      0.445708      0.362992     Biso  1.000000 Li
   Li21       1.0     0.834735      0.617404      0.284280     Biso  1.000000 Li
   Li22       1.0     0.837299      0.621644      0.034178     Biso  1.000000 Li
   Li23       1.0     0.672180      0.791286      0.447663     Biso  1.000000 Li
   Li24       1.0     0.669072      0.786199      0.200461     Biso  1.000000 Li
   Li25       1.0     0.009881      0.961001      0.620542     Biso  1.000000 Li
   Li26       1.0     0.005180      0.957617      0.867864     Biso  1.000000 Li
   Li27       1.0     0.339051      0.125212      0.784696     Biso  1.000000 Li
   Li28       1.0     0.337358      0.118546      0.535031     Biso  1.000000 Li
   Li29       1.0     0.171204      0.289770      0.951059     Biso  1.000000 Li
   Li30       1.0     0.171521      0.292110      0.701352     Biso  1.000000 Li
   Li31       1.0     0.507077      0.961798      0.617346     Biso  1.000000 Li
   Li32       1.0     0.505063      0.957587      0.867902     Biso  1.000000 Li
   Li33       1.0     0.838983      0.125696      0.784691     Biso  1.000000 Li
   Li34       1.0     0.834429      0.123109      0.534714     Biso  1.000000 Li
   Li35       1.0     0.671182      0.289699      0.951062     Biso  1.000000 Li
   Li36       1.0     0.670790      0.291770      0.701978     Biso  1.000000 Li
   Li37       1.0     0.005775      0.460243      0.617894     Biso  1.000000 Li
   Li38       1.0     0.005159      0.457618      0.867788     Biso  1.000000 Li
   Li39       1.0     0.339360      0.625433      0.784849     Biso  1.000000 Li
   Li40       1.0     0.307133      0.619397      0.537322     Biso  1.000000 Li
   Li41       1.0     0.171150      0.789688      0.951050     Biso  1.000000 Li
   Li42       1.0     0.172715      0.793723      0.701523     Biso  1.000000 Li
   Li43       1.0     0.505493      0.458805      0.617185     Biso  1.000000 Li
   Li44       1.0     0.505231      0.457689      0.867921     Biso  1.000000 Li
   Li45       1.0     0.839459      0.626286      0.784727     Biso  1.000000 Li
   Li46       1.0     0.827739      0.614666      0.533090     Biso  1.000000 Li
   Li47       1.0     0.671154      0.789735      0.950987     Biso  1.000000 Li
   Li48       1.0     0.672172      0.792367      0.701742     Biso  1.000000 Li
   O1         1.0     0.023519      0.128813      0.008036     Biso  1.000000 O
   O2         1.0     0.331295      0.302027      0.008108     Biso  1.000000 O
   O3         1.0     0.157642      0.436132      0.008198     Biso  1.000000 O
   O4         1.0     0.329776      0.431854      0.257594     Biso  1.000000 O
   O5         1.0     0.154761      0.124416      0.256815     Biso  1.000000 O
   O6         1.0     0.020808      0.296810      0.257171     Biso  1.000000 O
   O7         1.0     0.355731      0.292411      0.174411     Biso  1.000000 O
   O8         1.0     0.163087      0.965472      0.174380     Biso  1.000000 O
   O9         1.0     0.489336      0.099849      0.174623     Biso  1.000000 O
   O10        1.0     0.161992      0.096510      0.424446     Biso  1.000000 O
   O11        1.0     0.489142      0.284717      0.422654     Biso  1.000000 O
   O12        1.0     0.353490      0.961336      0.424317     Biso  1.000000 O
   O13        1.0     0.185600      0.954111      0.341059     Biso  1.000000 O
   O14        1.0     0.495256      0.127354      0.340709     Biso  1.000000 O
   O15        1.0     0.319560      0.257999      0.338834     Biso  1.000000 O
   O16        1.0     0.497259      0.268006      0.091380     Biso  1.000000 O
   O17        1.0     0.324323      0.960844      0.091105     Biso  1.000000 O
   O18        1.0     0.189508      0.133878      0.091225     Biso  1.000000 O
   O19        1.0     0.523503      0.128860      0.007993     Biso  1.000000 O
   O20        1.0     0.831254      0.301993      0.008056     Biso  1.000000 O
   O21        1.0     0.657557      0.436194      0.008184     Biso  1.000000 O
   O22        1.0     0.829447      0.431985      0.258175     Biso  1.000000 O
   O23        1.0     0.656090      0.125069      0.257672     Biso  1.000000 O
   O24        1.0     0.522389      0.298592      0.257709     Biso  1.000000 O
   O25        1.0     0.855309      0.292807      0.174342     Biso  1.000000 O
   O26        1.0     0.663184      0.966500      0.174436     Biso  1.000000 O
   O27        1.0    -0.010778      0.099491      0.174253     Biso  1.000000 O
   O28        1.0     0.662306      0.096384      0.425275     Biso  1.000000 O
   O29        1.0    -0.012898      0.290928      0.424188     Biso  1.000000 O
   O30        1.0     0.856533      0.965759      0.424428     Biso  1.000000 O
   O31        1.0     0.688150      0.957447      0.340907     Biso  1.000000 O
   O32        1.0    -0.005107      0.130281      0.340885     Biso  1.000000 O
   O33        1.0     0.821639      0.264870      0.341134     Biso  1.000000 O
   O34        1.0    -0.002684      0.268279      0.091334     Biso  1.000000 O
   O35        1.0     0.823872      0.960899      0.091069     Biso  1.000000 O
   O36        1.0     0.689473      0.133935      0.091127     Biso  1.000000 O
   O37        1.0     0.023558      0.628846      0.008027     Biso  1.000000 O
   O38        1.0     0.331262      0.801997      0.008098     Biso  1.000000 O
   O39        1.0     0.157609      0.936116      0.008196     Biso  1.000000 O
   O40        1.0     0.328959      0.931980      0.258041     Biso  1.000000 O
   O41        1.0     0.155106      0.624394      0.257342     Biso  1.000000 O
   O42        1.0     0.020671      0.797139      0.257620     Biso  1.000000 O
   O43        1.0     0.355466      0.792593      0.174491     Biso  1.000000 O
   O44        1.0     0.163468      0.466004      0.174484     Biso  1.000000 O
   O45        1.0     0.489921      0.600063      0.174520     Biso  1.000000 O
   O46        1.0     0.164252      0.596299      0.424782     Biso  1.000000 O
   O47        1.0     0.489786      0.790990      0.421529     Biso  1.000000 O
   O48        1.0     0.344407      0.442431      0.415273     Biso  1.000000 O
   O49        1.0     0.185987      0.457433      0.339352     Biso  1.000000 O
   O50        1.0     0.495335      0.630708      0.339597     Biso  1.000000 O
   O51        1.0     0.319363      0.760659      0.340749     Biso  1.000000 O
   O52        1.0     0.497330      0.768094      0.091414     Biso  1.000000 O
   O53        1.0     0.324133      0.460796      0.091175     Biso  1.000000 O
   O54        1.0     0.189664      0.633960      0.091260     Biso  1.000000 O
   O55        1.0     0.523459      0.628923      0.008008     Biso  1.000000 O
   O56        1.0     0.831298      0.802008      0.008091     Biso  1.000000 O
   O57        1.0     0.657628      0.936125      0.008152     Biso  1.000000 O
   O58        1.0     0.828877      0.932185      0.257519     Biso  1.000000 O
   O59        1.0     0.656849      0.624829      0.257587     Biso  1.000000 O
   O60        1.0     0.521889      0.798409      0.257393     Biso  1.000000 O
   O61        1.0     0.855055      0.792422      0.174167     Biso  1.000000 O
   O62        1.0     0.663339      0.465659      0.174346     Biso  1.000000 O
   O63        1.0    -0.010722      0.599639      0.174532     Biso  1.000000 O
   O64        1.0     0.661696      0.600363      0.425909     Biso  1.000000 O
   O65        1.0    -0.013658      0.789112      0.425293     Biso  1.000000 O
   O66        1.0     0.854381      0.464600      0.424403     Biso  1.000000 O
   O67        1.0     0.685993      0.456111      0.341500     Biso  1.000000 O
   O68        1.0    -0.006133      0.630208      0.341311     Biso  1.000000 O
   O69        1.0     0.821144      0.764316      0.341457     Biso  1.000000 O
   O70        1.0    -0.002666      0.768035      0.091339     Biso  1.000000 O
   O71        1.0     0.824151      0.460867      0.091052     Biso  1.000000 O
   O72        1.0     0.689448      0.633806      0.091130     Biso  1.000000 O
   O73        1.0     0.018850      0.124191      0.508610     Biso  1.000000 O
   O74        1.0     0.324800      0.290937      0.507255     Biso  1.000000 O
   O75        1.0     0.148917      0.427193      0.508289     Biso  1.000000 O
   O76        1.0     0.332623      0.439465      0.758582     Biso  1.000000 O
   O77        1.0     0.160192      0.132662      0.758640     Biso  1.000000 O
   O78        1.0     0.025213      0.305879      0.758586     Biso  1.000000 O
   O79        1.0     0.358209      0.298678      0.675087     Biso  1.000000 O
   O80        1.0     0.165791      0.972854      0.675301     Biso  1.000000 O
   O81        1.0     0.492457      0.105438      0.675023     Biso  1.000000 O
   O82        1.0     0.165275      0.104166      0.925052     Biso  1.000000 O
   O83        1.0     0.492077      0.297001      0.924852     Biso  1.000000 O
   O84        1.0     0.357453      0.970064      0.924941     Biso  1.000000 O
   O85        1.0     0.191787      0.965172      0.841679     Biso  1.000000 O
   O86        1.0     0.499119      0.137911      0.841768     Biso  1.000000 O
   O87        1.0     0.325611      0.272312      0.841923     Biso  1.000000 O
   O88        1.0     0.497516      0.269191      0.591407     Biso  1.000000 O
   O89        1.0     0.323564      0.962872      0.591906     Biso  1.000000 O
   O90        1.0     0.190599      0.136112      0.592163     Biso  1.000000 O
   O91        1.0     0.521679      0.116649      0.509152     Biso  1.000000 O
   O92        1.0     0.829796      0.296676      0.507759     Biso  1.000000 O
   O93        1.0     0.655096      0.421237      0.506529     Biso  1.000000 O
   O94        1.0     0.833503      0.440322      0.758979     Biso  1.000000 O
   O95        1.0     0.659334      0.132007      0.758348     Biso  1.000000 O
   O96        1.0     0.524938      0.305156      0.758531     Biso  1.000000 O
   O97        1.0     0.857660      0.301761      0.675693     Biso  1.000000 O
   O98        1.0     0.666460      0.972476      0.675117     Biso  1.000000 O
   O99        1.0    -0.009352      0.106931      0.676105     Biso  1.000000 O
   O100       1.0     0.665290      0.104184      0.925026     Biso  1.000000 O
   O101       1.0    -0.008151      0.296765      0.924836     Biso  1.000000 O
   O102       1.0     0.857394      0.969876      0.924897     Biso  1.000000 O
   O103       1.0     0.691081      0.964337      0.841733     Biso  1.000000 O
   O104       1.0    -0.000973      0.137840      0.841718     Biso  1.000000 O
   O105       1.0     0.825271      0.271582      0.841768     Biso  1.000000 O
   O106       1.0     0.001047      0.273856      0.592632     Biso  1.000000 O
   O107       1.0     0.837520      0.972024      0.593338     Biso  1.000000 O
   O108       1.0     0.695076      0.137419      0.590903     Biso  1.000000 O
   O109       1.0     0.020035      0.624610      0.508785     Biso  1.000000 O
   O110       1.0     0.323682      0.800585      0.507878     Biso  1.000000 O
   O111       1.0     0.155267      0.934660      0.508338     Biso  1.000000 O
   O112       1.0     0.333481      0.939588      0.758553     Biso  1.000000 O
   O113       1.0     0.160562      0.632765      0.758711     Biso  1.000000 O
   O114       1.0     0.026093      0.806528      0.758714     Biso  1.000000 O
   O115       1.0     0.357946      0.797701      0.675278     Biso  1.000000 O
   O116       1.0     0.166012      0.471992      0.675201     Biso  1.000000 O
   O117       1.0     0.491747      0.605162      0.675002     Biso  1.000000 O
   O118       1.0     0.165190      0.604116      0.925037     Biso  1.000000 O
   O119       1.0     0.491894      0.796889      0.924806     Biso  1.000000 O
   O120       1.0     0.357462      0.470112      0.924954     Biso  1.000000 O
   O121       1.0     0.191444      0.464730      0.841654     Biso  1.000000 O
   O122       1.0     0.498873      0.637480      0.841712     Biso  1.000000 O
   O123       1.0     0.325724      0.772177      0.841840     Biso  1.000000 O
   O124       1.0     0.501879      0.774668      0.592581     Biso  1.000000 O
   O125       1.0     0.323252      0.463479      0.591069     Biso  1.000000 O
   O126       1.0     0.190788      0.638541      0.591608     Biso  1.000000 O
   O127       1.0     0.541566      0.606326      0.520707     Biso  1.000000 O
   O128       1.0     0.829944      0.800233      0.509737     Biso  1.000000 O
   O129       1.0     0.649810      0.918209      0.507883     Biso  1.000000 O
   O130       1.0     0.832515      0.939489      0.758991     Biso  1.000000 O
   O131       1.0     0.659068      0.631653      0.758425     Biso  1.000000 O
   O132       1.0     0.525373      0.805029      0.758375     Biso  1.000000 O
   O133       1.0     0.858546      0.797553      0.676370     Biso  1.000000 O
   O134       1.0     0.665602      0.470312      0.675646     Biso  1.000000 O
   O135       1.0    -0.005379      0.607081      0.675442     Biso  1.000000 O
   O136       1.0     0.665335      0.604245      0.925034     Biso  1.000000 O
   O137       1.0    -0.008133      0.796822      0.924832     Biso  1.000000 O
   O138       1.0     0.857417      0.469894      0.924912     Biso  1.000000 O
   O139       1.0     0.691416      0.464516      0.841701     Biso  1.000000 O
   O140       1.0    -0.000546      0.638266      0.841807     Biso  1.000000 O
   O141       1.0     0.825350      0.771650      0.841762     Biso  1.000000 O
   O142       1.0    -0.002101      0.773070      0.592912     Biso  1.000000 O
   O143       1.0     0.823953      0.463989      0.592008     Biso  1.000000 O
   O144       1.0     0.694885      0.641755      0.594414     Biso  1.000000 O
   Nb1        1.0     0.004253      0.955407      0.976458     Biso  1.000000 Nb
   Nb2        1.0     0.001419      0.950219      0.225749     Biso  1.000000 Nb
   Nb3        1.0     0.336058      0.119231      0.142755     Biso  1.000000 Nb
   Nb4        1.0     0.329370      0.109920      0.391273     Biso  1.000000 Nb
   Nb5        1.0     0.166970      0.283054      0.308774     Biso  1.000000 Nb
   Nb6        1.0     0.169940      0.287427      0.059629     Biso  1.000000 Nb
   Nb7        1.0     0.504236      0.955353      0.976415     Biso  1.000000 Nb
   Nb8        1.0     0.501653      0.952061      0.226144     Biso  1.000000 Nb
   Nb9        1.0     0.836081      0.118961      0.142676     Biso  1.000000 Nb
   Nb10       1.0     0.834551      0.119039      0.392528     Biso  1.000000 Nb
   Nb11       1.0     0.666770      0.283272      0.309592     Biso  1.000000 Nb
   Nb12       1.0     0.669754      0.287230      0.059557     Biso  1.000000 Nb
   Nb13       1.0     0.004289      0.455431      0.976448     Biso  1.000000 Nb
   Nb14       1.0     0.000279      0.450100      0.225785     Biso  1.000000 Nb
   Nb15       1.0     0.336127      0.619337      0.142883     Biso  1.000000 Nb
   Nb16       1.0     0.334704      0.611937      0.392263     Biso  1.000000 Nb
   Nb17       1.0     0.166984      0.780027      0.308954     Biso  1.000000 Nb
   Nb18       1.0     0.170030      0.787362      0.059614     Biso  1.000000 Nb
   Nb19       1.0     0.504213      0.455437      0.976424     Biso  1.000000 Nb
   Nb20       1.0     0.502682      0.452265      0.225891     Biso  1.000000 Nb
   Nb21       1.0     0.836098      0.618976      0.142649     Biso  1.000000 Nb
   Nb22       1.0     0.833085      0.618081      0.393135     Biso  1.000000 Nb
   Nb23       1.0     0.669164      0.785339      0.308884     Biso  1.000000 Nb
   Nb24       1.0     0.669642      0.787162      0.059555     Biso  1.000000 Nb
   Nb25       1.0    -0.000129      0.952707      0.476850     Biso  1.000000 Nb
   Nb26       1.0     0.005321      0.959893      0.727010     Biso  1.000000 Nb
   Nb27       1.0     0.339475      0.126212      0.643538     Biso  1.000000 Nb
   Nb28       1.0     0.337939      0.123522      0.893303     Biso  1.000000 Nb
   Nb29       1.0     0.172147      0.291233      0.810095     Biso  1.000000 Nb
   Nb30       1.0     0.170460      0.288573      0.560048     Biso  1.000000 Nb
   Nb31       1.0     0.499160      0.947212      0.476086     Biso  1.000000 Nb
   Nb32       1.0     0.505856      0.958435      0.726672     Biso  1.000000 Nb
   Nb33       1.0     0.838297      0.130290      0.643900     Biso  1.000000 Nb
   Nb34       1.0     0.837871      0.123313      0.893276     Biso  1.000000 Nb
   Nb35       1.0     0.672044      0.291263      0.810085     Biso  1.000000 Nb
   Nb36       1.0     0.671777      0.294253      0.558611     Biso  1.000000 Nb
   Nb37       1.0    -0.000105      0.453176      0.476141     Biso  1.000000 Nb
   Nb38       1.0     0.006367      0.460192      0.727212     Biso  1.000000 Nb
   Nb39       1.0     0.338510      0.625348      0.643436     Biso  1.000000 Nb
   Nb40       1.0     0.337755      0.623390      0.893225     Biso  1.000000 Nb
   Nb41       1.0     0.172306      0.791801      0.810101     Biso  1.000000 Nb
   Nb42       1.0     0.167831      0.792592      0.560349     Biso  1.000000 Nb
   Nb43       1.0     0.490900      0.435018      0.470700     Biso  1.000000 Nb
   Nb44       1.0     0.505221      0.458644      0.726856     Biso  1.000000 Nb
   Nb45       1.0     0.838671      0.624587      0.644396     Biso  1.000000 Nb
   Nb46       1.0     0.837907      0.623293      0.893280     Biso  1.000000 Nb
   Nb47       1.0     0.671972      0.791206      0.810167     Biso  1.000000 Nb
   Nb48       1.0     0.682001      0.801796      0.564236     Biso  1.000000 Nb
   N1         1.0     0.436195      0.593100      0.489795     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_I2


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.001302      0.999058      0.140519     Biso  1.000000 Li
   Li2        1.0     0.003676      0.005355      0.389727     Biso  1.000000 Li
   Li3        1.0     0.335446      0.167391      0.307984     Biso  1.000000 Li
   Li4        1.0     0.333628      0.165878      0.057319     Biso  1.000000 Li
   Li5        1.0     0.166510      0.335307      0.474473     Biso  1.000000 Li
   Li6        1.0     0.168128      0.333142      0.223882     Biso  1.000000 Li
   Li7        1.0     0.501581      0.999145      0.140551     Biso  1.000000 Li
   Li8        1.0     0.502668      0.000673      0.391200     Biso  1.000000 Li
   Li9        1.0     0.835184      0.167245      0.307540     Biso  1.000000 Li
   Li10       1.0     0.833499      0.165611      0.057441     Biso  1.000000 Li
   Li11       1.0     0.672931      0.342182      0.472816     Biso  1.000000 Li
   Li12       1.0     0.668621      0.333234      0.224417     Biso  1.000000 Li
   Li13       1.0     0.001173      0.499493      0.140857     Biso  1.000000 Li
   Li14       1.0     0.003495      0.497290      0.392025     Biso  1.000000 Li
   Li15       1.0     0.339486      0.667426      0.307452     Biso  1.000000 Li
   Li16       1.0     0.333504      0.665499      0.057602     Biso  1.000000 Li
   Li17       1.0     0.166704      0.831199      0.475261     Biso  1.000000 Li
   Li18       1.0     0.167943      0.833299      0.223441     Biso  1.000000 Li
   Li19       1.0     0.500387      0.499372      0.140433     Biso  1.000000 Li
   Li20       1.0     0.492846      0.494595      0.388228     Biso  1.000000 Li
   Li21       1.0     0.837457      0.671573      0.303114     Biso  1.000000 Li
   Li22       1.0     0.833619      0.665686      0.057448     Biso  1.000000 Li
   Li23       1.0     0.668956      0.860027      0.478742     Biso  1.000000 Li
   Li24       1.0     0.668598      0.832507      0.223411     Biso  1.000000 Li
   Li25       1.0     0.996985      0.998647      0.641536     Biso  1.000000 Li
   Li26       1.0     0.998587      0.998791      0.891061     Biso  1.000000 Li
   Li27       1.0     0.331186      0.165329      0.807963     Biso  1.000000 Li
   Li28       1.0     0.326233      0.159905      0.559874     Biso  1.000000 Li
   Li29       1.0     0.166175      0.332274      0.974230     Biso  1.000000 Li
   Li30       1.0     0.163375      0.332040      0.724722     Biso  1.000000 Li
   Li31       1.0     0.494934      0.997786      0.641624     Biso  1.000000 Li
   Li32       1.0     0.498712      0.998882      0.891056     Biso  1.000000 Li
   Li33       1.0     0.831117      0.165369      0.807865     Biso  1.000000 Li
   Li34       1.0     0.827208      0.164878      0.558315     Biso  1.000000 Li
   Li35       1.0     0.666157      0.332179      0.974216     Biso  1.000000 Li
   Li36       1.0     0.662489      0.331319      0.724650     Biso  1.000000 Li
   Li37       1.0     0.997318      0.498972      0.641866     Biso  1.000000 Li
   Li38       1.0     0.998770      0.498958      0.891056     Biso  1.000000 Li
   Li39       1.0     0.331258      0.665567      0.807997     Biso  1.000000 Li
   Li40       1.0     0.325540      0.663340      0.557560     Biso  1.000000 Li
   Li41       1.0     0.166068      0.832186      0.974201     Biso  1.000000 Li
   Li42       1.0     0.163762      0.831858      0.724768     Biso  1.000000 Li
   Li43       1.0     0.496638      0.498213      0.642002     Biso  1.000000 Li
   Li44       1.0     0.498697      0.498966      0.891040     Biso  1.000000 Li
   Li45       1.0     0.831058      0.665460      0.808037     Biso  1.000000 Li
   Li46       1.0     0.828973      0.664777      0.556886     Biso  1.000000 Li
   Li47       1.0     0.666159      0.832241      0.974271     Biso  1.000000 Li
   Li48       1.0     0.663616      0.831772      0.724842     Biso  1.000000 Li
   O1         1.0     0.019109      0.171755      0.031423     Biso  1.000000 O
   O2         1.0     0.326812      0.345384      0.031261     Biso  1.000000 O
   O3         1.0     0.153294      0.479501      0.031321     Biso  1.000000 O
   O4         1.0     0.328635      0.479655      0.281178     Biso  1.000000 O
   O5         1.0     0.155685      0.172425      0.281191     Biso  1.000000 O
   O6         1.0     0.021298      0.346454      0.281350     Biso  1.000000 O
   O7         1.0     0.353746      0.338889      0.197608     Biso  1.000000 O
   O8         1.0     0.162046      0.012864      0.197178     Biso  1.000000 O
   O9         1.0     0.488935      0.147323      0.197820     Biso  1.000000 O
   O10        1.0     0.159354      0.147114      0.448287     Biso  1.000000 O
   O11        1.0     0.482516      0.332247      0.451081     Biso  1.000000 O
   O12        1.0     0.350723      0.010404      0.448211     Biso  1.000000 O
   O13        1.0     0.186963      0.003176      0.364638     Biso  1.000000 O
   O14        1.0     0.495739      0.181189      0.365301     Biso  1.000000 O
   O15        1.0     0.319538      0.310119      0.364733     Biso  1.000000 O
   O16        1.0     0.494326      0.313326      0.114358     Biso  1.000000 O
   O17        1.0     0.321265      0.005423      0.114459     Biso  1.000000 O
   O18        1.0     0.187107      0.179101      0.114404     Biso  1.000000 O
   O19        1.0     0.519367      0.171774      0.031429     Biso  1.000000 O
   O20        1.0     0.826804      0.345162      0.031234     Biso  1.000000 O
   O21        1.0     0.653457      0.479594      0.031365     Biso  1.000000 O
   O22        1.0     0.829475      0.481662      0.281625     Biso  1.000000 O
   O23        1.0     0.654835      0.173716      0.281584     Biso  1.000000 O
   O24        1.0     0.521286      0.346549      0.281485     Biso  1.000000 O
   O25        1.0     0.854103      0.338584      0.198247     Biso  1.000000 O
   O26        1.0     0.661798      0.012981      0.197493     Biso  1.000000 O
   O27        1.0     0.989483      0.147064      0.197371     Biso  1.000000 O
   O28        1.0     0.661491      0.149189      0.448666     Biso  1.000000 O
   O29        1.0     0.990374      0.338261      0.447802     Biso  1.000000 O
   O30        1.0     0.857135      0.018185      0.448182     Biso  1.000000 O
   O31        1.0     0.689436      0.004137      0.364757     Biso  1.000000 O
   O32        1.0     0.994487      0.180846      0.364170     Biso  1.000000 O
   O33        1.0     0.820777      0.313678      0.364469     Biso  1.000000 O
   O34        1.0     0.994061      0.313243      0.114498     Biso  1.000000 O
   O35        1.0     0.820772      0.005154      0.114555     Biso  1.000000 O
   O36        1.0     0.687101      0.179170      0.114620     Biso  1.000000 O
   O37        1.0     0.019418      0.671909      0.031418     Biso  1.000000 O
   O38        1.0     0.326906      0.845075      0.031295     Biso  1.000000 O
   O39        1.0     0.153399      0.979529      0.031379     Biso  1.000000 O
   O40        1.0     0.330976      0.981087      0.281423     Biso  1.000000 O
   O41        1.0     0.158039      0.672111      0.280876     Biso  1.000000 O
   O42        1.0     0.026210      0.847037      0.279601     Biso  1.000000 O
   O43        1.0     0.354156      0.839219      0.197997     Biso  1.000000 O
   O44        1.0     0.161172      0.512026      0.197784     Biso  1.000000 O
   O45        1.0     0.487663      0.645948      0.197408     Biso  1.000000 O
   O46        1.0     0.171155      0.648264      0.449658     Biso  1.000000 O
   O47        1.0     0.488722      0.844560      0.447953     Biso  1.000000 O
   O48        1.0     0.367507      0.518203      0.448046     Biso  1.000000 O
   O49        1.0     0.190794      0.505679      0.365591     Biso  1.000000 O
   O50        1.0     0.496765      0.679425      0.362060     Biso  1.000000 O
   O51        1.0     0.324960      0.814199      0.364354     Biso  1.000000 O
   O52        1.0     0.494213      0.813009      0.114587     Biso  1.000000 O
   O53        1.0     0.320364      0.505376      0.114457     Biso  1.000000 O
   O54        1.0     0.186755      0.679056      0.114656     Biso  1.000000 O
   O55        1.0     0.519290      0.671806      0.031462     Biso  1.000000 O
   O56        1.0     0.826839      0.845165      0.031309     Biso  1.000000 O
   O57        1.0     0.653344      0.979429      0.031409     Biso  1.000000 O
   O58        1.0     0.829328      0.982333      0.279606     Biso  1.000000 O
   O59        1.0     0.654971      0.672821      0.279497     Biso  1.000000 O
   O60        1.0     0.524744      0.848234      0.280689     Biso  1.000000 O
   O61        1.0     0.854519      0.838386      0.197680     Biso  1.000000 O
   O62        1.0     0.661469      0.511334      0.197639     Biso  1.000000 O
   O63        1.0     0.987810      0.645769      0.197842     Biso  1.000000 O
   O64        1.0     0.684105      0.728104      0.432374     Biso  1.000000 O
   O65        1.0     0.990781      0.842077      0.447376     Biso  1.000000 O
   O66        1.0     0.868259      0.514339      0.445911     Biso  1.000000 O
   O67        1.0     0.684136      0.506946      0.365563     Biso  1.000000 O
   O68        1.0     0.001420      0.674977      0.363784     Biso  1.000000 O
   O69        1.0     0.838763      0.819634      0.356670     Biso  1.000000 O
   O70        1.0     0.994384      0.812836      0.114499     Biso  1.000000 O
   O71        1.0     0.821172      0.505251      0.114414     Biso  1.000000 O
   O72        1.0     0.686767      0.678779      0.114611     Biso  1.000000 O
   O73        1.0     0.010420      0.167104      0.532965     Biso  1.000000 O
   O74        1.0     0.311320      0.329018      0.532475     Biso  1.000000 O
   O75        1.0     0.149751      0.474679      0.531085     Biso  1.000000 O
   O76        1.0     0.324547      0.479618      0.781888     Biso  1.000000 O
   O77        1.0     0.151165      0.171674      0.781829     Biso  1.000000 O
   O78        1.0     0.017145      0.345496      0.781883     Biso  1.000000 O
   O79        1.0     0.349290      0.338187      0.699011     Biso  1.000000 O
   O80        1.0     0.155906      0.010211      0.698675     Biso  1.000000 O
   O81        1.0     0.482048      0.144438      0.698723     Biso  1.000000 O
   O82        1.0     0.159418      0.146295      0.948168     Biso  1.000000 O
   O83        1.0     0.486250      0.338580      0.948118     Biso  1.000000 O
   O84        1.0     0.351961      0.012083      0.948251     Biso  1.000000 O
   O85        1.0     0.184507      0.005180      0.865084     Biso  1.000000 O
   O86        1.0     0.491862      0.178418      0.864947     Biso  1.000000 O
   O87        1.0     0.318532      0.312710      0.865020     Biso  1.000000 O
   O88        1.0     0.490608      0.311222      0.616490     Biso  1.000000 O
   O89        1.0     0.314874      0.004034      0.615305     Biso  1.000000 O
   O90        1.0     0.181399      0.179283      0.616237     Biso  1.000000 O
   O91        1.0     0.514680      0.170610      0.533116     Biso  1.000000 O
   O92        1.0     0.823084      0.345692      0.531958     Biso  1.000000 O
   O93        1.0     0.645383      0.474297      0.535261     Biso  1.000000 O
   O94        1.0     0.824554      0.479520      0.781896     Biso  1.000000 O
   O95        1.0     0.650810      0.171660      0.781769     Biso  1.000000 O
   O96        1.0     0.517060      0.345335      0.781892     Biso  1.000000 O
   O97        1.0     0.848746      0.337584      0.698974     Biso  1.000000 O
   O98        1.0     0.656494      0.010570      0.698743     Biso  1.000000 O
   O99        1.0     0.983320      0.145647      0.698807     Biso  1.000000 O
   O100       1.0     0.659418      0.146247      0.948150     Biso  1.000000 O
   O101       1.0     0.986259      0.338676      0.948062     Biso  1.000000 O
   O102       1.0     0.851954      0.012089      0.948235     Biso  1.000000 O
   O103       1.0     0.684582      0.005357      0.865025     Biso  1.000000 O
   O104       1.0     0.991886      0.178437      0.864951     Biso  1.000000 O
   O105       1.0     0.818563      0.312742      0.865008     Biso  1.000000 O
   O106       1.0     0.987202      0.311800      0.615639     Biso  1.000000 O
   O107       1.0     0.817026      0.003852      0.615568     Biso  1.000000 O
   O108       1.0     0.681437      0.174784      0.615543     Biso  1.000000 O
   O109       1.0     0.017667      0.671342      0.531528     Biso  1.000000 O
   O110       1.0     0.324325      0.845956      0.531947     Biso  1.000000 O
   O111       1.0     0.149450      0.977762      0.532004     Biso  1.000000 O
   O112       1.0     0.323891      0.978852      0.781824     Biso  1.000000 O
   O113       1.0     0.151203      0.671653      0.781837     Biso  1.000000 O
   O114       1.0     0.016555      0.845074      0.782061     Biso  1.000000 O
   O115       1.0     0.349184      0.837383      0.698563     Biso  1.000000 O
   O116       1.0     0.156624      0.511342      0.698365     Biso  1.000000 O
   O117       1.0     0.483741      0.645513      0.698516     Biso  1.000000 O
   O118       1.0     0.159355      0.646268      0.948125     Biso  1.000000 O
   O119       1.0     0.486326      0.838672      0.948094     Biso  1.000000 O
   O120       1.0     0.351960      0.512082      0.948221     Biso  1.000000 O
   O121       1.0     0.184525      0.505107      0.865073     Biso  1.000000 O
   O122       1.0     0.491798      0.678496      0.864952     Biso  1.000000 O
   O123       1.0     0.318418      0.812699      0.865070     Biso  1.000000 O
   O124       1.0     0.490635      0.812391      0.615455     Biso  1.000000 O
   O125       1.0     0.316221      0.503694      0.615240     Biso  1.000000 O
   O126       1.0     0.183016      0.677655      0.615014     Biso  1.000000 O
   O127       1.0     0.512662      0.668937      0.532714     Biso  1.000000 O
   O128       1.0     0.821817      0.844709      0.530627     Biso  1.000000 O
   O129       1.0     0.648867      0.978921      0.531913     Biso  1.000000 O
   O130       1.0     0.824246      0.979186      0.781809     Biso  1.000000 O
   O131       1.0     0.651234      0.671889      0.781784     Biso  1.000000 O
   O132       1.0     0.516651      0.845237      0.781947     Biso  1.000000 O
   O133       1.0     0.849427      0.838015      0.698647     Biso  1.000000 O
   O134       1.0     0.656882      0.511632      0.698499     Biso  1.000000 O
   O135       1.0     0.983865      0.646128      0.698703     Biso  1.000000 O
   O136       1.0     0.659265      0.646248      0.948128     Biso  1.000000 O
   O137       1.0     0.986163      0.838625      0.948094     Biso  1.000000 O
   O138       1.0     0.851886      0.512075      0.948216     Biso  1.000000 O
   O139       1.0     0.684400      0.505079      0.865038     Biso  1.000000 O
   O140       1.0     0.991750      0.678374      0.864987     Biso  1.000000 O
   O141       1.0     0.818218      0.812631      0.865055     Biso  1.000000 O
   O142       1.0     0.989187      0.811369      0.615071     Biso  1.000000 O
   O143       1.0     0.817655      0.503486      0.616111     Biso  1.000000 O
   O144       1.0     0.683064      0.678457      0.615123     Biso  1.000000 O
   Nb1        1.0     0.999976      0.999039      0.999658     Biso  1.000000 Nb
   Nb2        1.0     0.003345      0.000450      0.249011     Biso  1.000000 Nb
   Nb3        1.0     0.335649      0.166387      0.165780     Biso  1.000000 Nb
   Nb4        1.0     0.332510      0.166482      0.417097     Biso  1.000000 Nb
   Nb5        1.0     0.167206      0.333376      0.332726     Biso  1.000000 Nb
   Nb6        1.0     0.167551      0.332381      0.082763     Biso  1.000000 Nb
   Nb7        1.0     0.500028      0.998951      0.999638     Biso  1.000000 Nb
   Nb8        1.0     0.504845      0.001291      0.249075     Biso  1.000000 Nb
   Nb9        1.0     0.836055      0.167280      0.165978     Biso  1.000000 Nb
   Nb10       1.0     0.833268      0.168621      0.416355     Biso  1.000000 Nb
   Nb11       1.0     0.667375      0.335162      0.333347     Biso  1.000000 Nb
   Nb12       1.0     0.667638      0.332267      0.082749     Biso  1.000000 Nb
   Nb13       1.0     0.000135      0.499178      0.999595     Biso  1.000000 Nb
   Nb14       1.0     0.002145      0.500606      0.249658     Biso  1.000000 Nb
   Nb15       1.0     0.334041      0.666313      0.166198     Biso  1.000000 Nb
   Nb16       1.0     0.339776      0.669519      0.416516     Biso  1.000000 Nb
   Nb17       1.0     0.174114      0.835814      0.331824     Biso  1.000000 Nb
   Nb18       1.0     0.167366      0.832368      0.082772     Biso  1.000000 Nb
   Nb19       1.0     0.500261      0.499280      0.999630     Biso  1.000000 Nb
   Nb20       1.0     0.500533      0.498621      0.248939     Biso  1.000000 Nb
   Nb21       1.0     0.834189      0.665397      0.165962     Biso  1.000000 Nb
   Nb22       1.0     0.849692      0.677337      0.410840     Biso  1.000000 Nb
   Nb23       1.0     0.672494      0.834218      0.331752     Biso  1.000000 Nb
   Nb24       1.0     0.667269      0.832350      0.082895     Biso  1.000000 Nb
   Nb25       1.0     0.997921      0.000322      0.500233     Biso  1.000000 Nb
   Nb26       1.0     0.997586      0.998458      0.750185     Biso  1.000000 Nb
   Nb27       1.0     0.328625      0.165297      0.667003     Biso  1.000000 Nb
   Nb28       1.0     0.332543      0.165467      0.916528     Biso  1.000000 Nb
   Nb29       1.0     0.165178      0.332257      0.833315     Biso  1.000000 Nb
   Nb30       1.0     0.159918      0.332217      0.583619     Biso  1.000000 Nb
   Nb31       1.0     0.495033      0.001376      0.500246     Biso  1.000000 Nb
   Nb32       1.0     0.497233      0.998624      0.750063     Biso  1.000000 Nb
   Nb33       1.0     0.829650      0.165018      0.667266     Biso  1.000000 Nb
   Nb34       1.0     0.832556      0.165446      0.916499     Biso  1.000000 Nb
   Nb35       1.0     0.665198      0.332231      0.833330     Biso  1.000000 Nb
   Nb36       1.0     0.663814      0.330808      0.584649     Biso  1.000000 Nb
   Nb37       1.0     0.993475      0.497843      0.498665     Biso  1.000000 Nb
   Nb38       1.0     0.997500      0.498771      0.750182     Biso  1.000000 Nb
   Nb39       1.0     0.330390      0.664932      0.666796     Biso  1.000000 Nb
   Nb40       1.0     0.332593      0.665427      0.916497     Biso  1.000000 Nb
   Nb41       1.0     0.165129      0.832310      0.833351     Biso  1.000000 Nb
   Nb42       1.0     0.162073      0.830496      0.583539     Biso  1.000000 Nb
   Nb43       1.0     0.487321      0.489776      0.504891     Biso  1.000000 Nb
   Nb44       1.0     0.497524      0.498641      0.750254     Biso  1.000000 Nb
   Nb45       1.0     0.830299      0.665343      0.666931     Biso  1.000000 Nb
   Nb46       1.0     0.832489      0.665469      0.916473     Biso  1.000000 Nb
   Nb47       1.0     0.665037      0.832458      0.833258     Biso  1.000000 Nb
   Nb48       1.0     0.663605      0.832417      0.583817     Biso  1.000000 Nb
   N1         1.0     0.674855      0.616125      0.458119     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_I3


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.001247      0.999080      0.140876     Biso  1.000000 Li
   Li2        1.0     0.003904      0.005873      0.390068     Biso  1.000000 Li
   Li3        1.0     0.335544      0.167698      0.308143     Biso  1.000000 Li
   Li4        1.0     0.333508      0.165842      0.057642     Biso  1.000000 Li
   Li5        1.0     0.166743      0.336058      0.474922     Biso  1.000000 Li
   Li6        1.0     0.168212      0.333350      0.224274     Biso  1.000000 Li
   Li7        1.0     0.501495      0.999162      0.140908     Biso  1.000000 Li
   Li8        1.0     0.502933      0.001045      0.391701     Biso  1.000000 Li
   Li9        1.0     0.835432      0.167580      0.307788     Biso  1.000000 Li
   Li10       1.0     0.833309      0.165547      0.057769     Biso  1.000000 Li
   Li11       1.0     0.673122      0.342538      0.473127     Biso  1.000000 Li
   Li12       1.0     0.668669      0.333469      0.224812     Biso  1.000000 Li
   Li13       1.0     0.001248      0.499530      0.141185     Biso  1.000000 Li
   Li14       1.0     0.003558      0.497492      0.392340     Biso  1.000000 Li
   Li15       1.0     0.339619      0.667647      0.307785     Biso  1.000000 Li
   Li16       1.0     0.333351      0.665410      0.057879     Biso  1.000000 Li
   Li17       1.0     0.166824      0.831730      0.475630     Biso  1.000000 Li
   Li18       1.0     0.168071      0.833622      0.223807     Biso  1.000000 Li
   Li19       1.0     0.500412      0.499357      0.140773     Biso  1.000000 Li
   Li20       1.0     0.492709      0.494651      0.388915     Biso  1.000000 Li
   Li21       1.0     0.837667      0.671913      0.303387     Biso  1.000000 Li
   Li22       1.0     0.833509      0.665632      0.057763     Biso  1.000000 Li
   Li23       1.0     0.669609      0.860741      0.478828     Biso  1.000000 Li
   Li24       1.0     0.668772      0.832782      0.223809     Biso  1.000000 Li
   Li25       1.0     0.996583      0.998710      0.642072     Biso  1.000000 Li
   Li26       1.0     0.998044      0.998455      0.891449     Biso  1.000000 Li
   Li27       1.0     0.330468      0.164937      0.808240     Biso  1.000000 Li
   Li28       1.0     0.326051      0.160518      0.560367     Biso  1.000000 Li
   Li29       1.0     0.165697      0.331911      0.974655     Biso  1.000000 Li
   Li30       1.0     0.162870      0.331964      0.725160     Biso  1.000000 Li
   Li31       1.0     0.494610      0.997862      0.642061     Biso  1.000000 Li
   Li32       1.0     0.498104      0.998528      0.891455     Biso  1.000000 Li
   Li33       1.0     0.830429      0.165117      0.808186     Biso  1.000000 Li
   Li34       1.0     0.827174      0.165630      0.558738     Biso  1.000000 Li
   Li35       1.0     0.665680      0.331783      0.974655     Biso  1.000000 Li
   Li36       1.0     0.662207      0.331400      0.725119     Biso  1.000000 Li
   Li37       1.0     0.996806      0.498944      0.642254     Biso  1.000000 Li
   Li38       1.0     0.998141      0.498569      0.891442     Biso  1.000000 Li
   Li39       1.0     0.330486      0.665243      0.808298     Biso  1.000000 Li
   Li40       1.0     0.325178      0.663559      0.557805     Biso  1.000000 Li
   Li41       1.0     0.165638      0.831829      0.974637     Biso  1.000000 Li
   Li42       1.0     0.163379      0.831784      0.725168     Biso  1.000000 Li
   Li43       1.0     0.496134      0.498392      0.642454     Biso  1.000000 Li
   Li44       1.0     0.498135      0.498633      0.891459     Biso  1.000000 Li
   Li45       1.0     0.830312      0.665043      0.808333     Biso  1.000000 Li
   Li46       1.0     0.828884      0.665352      0.557306     Biso  1.000000 Li
   Li47       1.0     0.665680      0.831822      0.974705     Biso  1.000000 Li
   Li48       1.0     0.663100      0.831701      0.725186     Biso  1.000000 Li
   O1         1.0     0.018934      0.171684      0.031134     Biso  1.000000 O
   O2         1.0     0.326269      0.345128      0.030964     Biso  1.000000 O
   O3         1.0     0.153027      0.479228      0.031035     Biso  1.000000 O
   O4         1.0     0.328722      0.479871      0.280864     Biso  1.000000 O
   O5         1.0     0.155815      0.172855      0.280862     Biso  1.000000 O
   O6         1.0     0.021621      0.346703      0.281001     Biso  1.000000 O
   O7         1.0     0.353949      0.339252      0.197293     Biso  1.000000 O
   O8         1.0     0.161953      0.013051      0.196891     Biso  1.000000 O
   O9         1.0     0.488922      0.147349      0.197548     Biso  1.000000 O
   O10        1.0     0.159535      0.147652      0.448056     Biso  1.000000 O
   O11        1.0     0.482798      0.332993      0.450709     Biso  1.000000 O
   O12        1.0     0.350925      0.010820      0.447961     Biso  1.000000 O
   O13        1.0     0.187361      0.003727      0.364352     Biso  1.000000 O
   O14        1.0     0.495975      0.181547      0.365061     Biso  1.000000 O
   O15        1.0     0.319600      0.310249      0.364416     Biso  1.000000 O
   O16        1.0     0.494048      0.313123      0.114024     Biso  1.000000 O
   O17        1.0     0.321289      0.005543      0.114205     Biso  1.000000 O
   O18        1.0     0.187062      0.178967      0.114085     Biso  1.000000 O
   O19        1.0     0.519264      0.171724      0.031137     Biso  1.000000 O
   O20        1.0     0.826273      0.344927      0.030938     Biso  1.000000 O
   O21        1.0     0.653199      0.479340      0.031086     Biso  1.000000 O
   O22        1.0     0.829599      0.481804      0.281324     Biso  1.000000 O
   O23        1.0     0.655069      0.174071      0.281313     Biso  1.000000 O
   O24        1.0     0.521630      0.346872      0.281168     Biso  1.000000 O
   O25        1.0     0.854225      0.338894      0.197914     Biso  1.000000 O
   O26        1.0     0.661649      0.013089      0.197233     Biso  1.000000 O
   O27        1.0     0.989441      0.147162      0.197096     Biso  1.000000 O
   O28        1.0     0.661437      0.149351      0.448418     Biso  1.000000 O
   O29        1.0     0.990450      0.339159      0.447457     Biso  1.000000 O
   O30        1.0     0.857720      0.018974      0.447863     Biso  1.000000 O
   O31        1.0     0.689566      0.004493      0.364485     Biso  1.000000 O
   O32        1.0     0.994440      0.181327      0.363824     Biso  1.000000 O
   O33        1.0     0.820996      0.314033      0.364157     Biso  1.000000 O
   O34        1.0     0.993699      0.312978      0.114177     Biso  1.000000 O
   O35        1.0     0.820696      0.005207      0.114304     Biso  1.000000 O
   O36        1.0     0.687028      0.179006      0.114312     Biso  1.000000 O
   O37        1.0     0.019313      0.671825      0.031129     Biso  1.000000 O
   O38        1.0     0.326429      0.844888      0.031002     Biso  1.000000 O
   O39        1.0     0.153165      0.979322      0.031098     Biso  1.000000 O
   O40        1.0     0.331013      0.981296      0.281142     Biso  1.000000 O
   O41        1.0     0.158232      0.672486      0.280594     Biso  1.000000 O
   O42        1.0     0.026454      0.847364      0.279304     Biso  1.000000 O
   O43        1.0     0.354309      0.839469      0.197708     Biso  1.000000 O
   O44        1.0     0.161069      0.512161      0.197432     Biso  1.000000 O
   O45        1.0     0.487790      0.646111      0.197115     Biso  1.000000 O
   O46        1.0     0.170955      0.648795      0.449318     Biso  1.000000 O
   O47        1.0     0.488638      0.844859      0.447769     Biso  1.000000 O
   O48        1.0     0.367081      0.518295      0.447812     Biso  1.000000 O
   O49        1.0     0.190979      0.506214      0.365234     Biso  1.000000 O
   O50        1.0     0.496804      0.679521      0.361800     Biso  1.000000 O
   O51        1.0     0.325272      0.814534      0.364076     Biso  1.000000 O
   O52        1.0     0.493948      0.812811      0.114265     Biso  1.000000 O
   O53        1.0     0.320312      0.505447      0.114176     Biso  1.000000 O
   O54        1.0     0.186806      0.678984      0.114336     Biso  1.000000 O
   O55        1.0     0.519174      0.671725      0.031175     Biso  1.000000 O
   O56        1.0     0.826373      0.844940      0.031015     Biso  1.000000 O
   O57        1.0     0.653119      0.979179      0.031133     Biso  1.000000 O
   O58        1.0     0.829268      0.982481      0.279317     Biso  1.000000 O
   O59        1.0     0.655239      0.673236      0.279170     Biso  1.000000 O
   O60        1.0     0.524861      0.848329      0.280442     Biso  1.000000 O
   O61        1.0     0.854741      0.838763      0.197336     Biso  1.000000 O
   O62        1.0     0.661415      0.511507      0.197298     Biso  1.000000 O
   O63        1.0     0.987987      0.645964      0.197543     Biso  1.000000 O
   O64        1.0     0.684584      0.728953      0.432106     Biso  1.000000 O
   O65        1.0     0.991098      0.842772      0.447113     Biso  1.000000 O
   O66        1.0     0.868215      0.514910      0.445751     Biso  1.000000 O
   O67        1.0     0.684319      0.507444      0.365282     Biso  1.000000 O
   O68        1.0     0.001535      0.675421      0.363543     Biso  1.000000 O
   O69        1.0     0.838986      0.820071      0.356412     Biso  1.000000 O
   O70        1.0     0.994114      0.812639      0.114162     Biso  1.000000 O
   O71        1.0     0.821238      0.505343      0.114142     Biso  1.000000 O
   O72        1.0     0.686757      0.678613      0.114284     Biso  1.000000 O
   O73        1.0     0.010340      0.167734      0.532680     Biso  1.000000 O
   O74        1.0     0.311146      0.329787      0.532172     Biso  1.000000 O
   O75        1.0     0.149402      0.475020      0.530821     Biso  1.000000 O
   O76        1.0     0.323732      0.479266      0.781614     Biso  1.000000 O
   O77        1.0     0.150487      0.171500      0.781572     Biso  1.000000 O
   O78        1.0     0.016644      0.345261      0.781617     Biso  1.000000 O
   O79        1.0     0.348881      0.338293      0.698759     Biso  1.000000 O
   O80        1.0     0.155331      0.010253      0.698428     Biso  1.000000 O
   O81        1.0     0.481701      0.144441      0.698478     Biso  1.000000 O
   O82        1.0     0.158610      0.145762      0.947833     Biso  1.000000 O
   O83        1.0     0.485694      0.338277      0.947848     Biso  1.000000 O
   O84        1.0     0.351486      0.011680      0.947964     Biso  1.000000 O
   O85        1.0     0.183968      0.004957      0.864812     Biso  1.000000 O
   O86        1.0     0.491056      0.177966      0.864651     Biso  1.000000 O
   O87        1.0     0.317930      0.312343      0.864759     Biso  1.000000 O
   O88        1.0     0.490085      0.311441      0.616255     Biso  1.000000 O
   O89        1.0     0.314685      0.004392      0.615087     Biso  1.000000 O
   O90        1.0     0.181215      0.179464      0.615958     Biso  1.000000 O
   O91        1.0     0.514262      0.171007      0.532915     Biso  1.000000 O
   O92        1.0     0.822696      0.346081      0.531671     Biso  1.000000 O
   O93        1.0     0.645366      0.474621      0.534924     Biso  1.000000 O
   O94        1.0     0.823674      0.479037      0.781591     Biso  1.000000 O
   O95        1.0     0.650217      0.171427      0.781528     Biso  1.000000 O
   O96        1.0     0.516518      0.345098      0.781643     Biso  1.000000 O
   O97        1.0     0.848386      0.337712      0.698686     Biso  1.000000 O
   O98        1.0     0.655809      0.010576      0.698440     Biso  1.000000 O
   O99        1.0     0.982861      0.145493      0.698547     Biso  1.000000 O
   O100       1.0     0.658630      0.145702      0.947821     Biso  1.000000 O
   O101       1.0     0.985688      0.338349      0.947797     Biso  1.000000 O
   O102       1.0     0.851468      0.011636      0.947945     Biso  1.000000 O
   O103       1.0     0.683954      0.005083      0.864783     Biso  1.000000 O
   O104       1.0     0.991072      0.177987      0.864647     Biso  1.000000 O
   O105       1.0     0.817951      0.312331      0.864737     Biso  1.000000 O
   O106       1.0     0.986681      0.311713      0.615335     Biso  1.000000 O
   O107       1.0     0.816681      0.003989      0.615372     Biso  1.000000 O
   O108       1.0     0.681289      0.175195      0.615273     Biso  1.000000 O
   O109       1.0     0.017596      0.672078      0.531266     Biso  1.000000 O
   O110       1.0     0.323953      0.846240      0.531708     Biso  1.000000 O
   O111       1.0     0.149457      0.978280      0.531818     Biso  1.000000 O
   O112       1.0     0.323176      0.978453      0.781531     Biso  1.000000 O
   O113       1.0     0.150542      0.671517      0.781545     Biso  1.000000 O
   O114       1.0     0.016041      0.844814      0.781806     Biso  1.000000 O
   O115       1.0     0.348806      0.837488      0.698257     Biso  1.000000 O
   O116       1.0     0.155951      0.511261      0.698076     Biso  1.000000 O
   O117       1.0     0.483137      0.645301      0.698253     Biso  1.000000 O
   O118       1.0     0.158610      0.645745      0.947815     Biso  1.000000 O
   O119       1.0     0.485749      0.838352      0.947828     Biso  1.000000 O
   O120       1.0     0.351512      0.511677      0.947935     Biso  1.000000 O
   O121       1.0     0.183901      0.504879      0.864817     Biso  1.000000 O
   O122       1.0     0.491019      0.678029      0.864651     Biso  1.000000 O
   O123       1.0     0.317835      0.812276      0.864782     Biso  1.000000 O
   O124       1.0     0.490128      0.812497      0.615193     Biso  1.000000 O
   O125       1.0     0.315960      0.504099      0.614954     Biso  1.000000 O
   O126       1.0     0.182567      0.677757      0.614768     Biso  1.000000 O
   O127       1.0     0.512535      0.669416      0.532436     Biso  1.000000 O
   O128       1.0     0.821503      0.845247      0.530333     Biso  1.000000 O
   O129       1.0     0.648796      0.979649      0.531846     Biso  1.000000 O
   O130       1.0     0.823434      0.978834      0.781538     Biso  1.000000 O
   O131       1.0     0.650669      0.671738      0.781519     Biso  1.000000 O
   O132       1.0     0.516201      0.844941      0.781660     Biso  1.000000 O
   O133       1.0     0.849031      0.838110      0.698371     Biso  1.000000 O
   O134       1.0     0.656214      0.511572      0.698239     Biso  1.000000 O
   O135       1.0     0.983286      0.645944      0.698428     Biso  1.000000 O
   O136       1.0     0.658531      0.645711      0.947814     Biso  1.000000 O
   O137       1.0     0.985657      0.838333      0.947824     Biso  1.000000 O
   O138       1.0     0.851428      0.511671      0.947922     Biso  1.000000 O
   O139       1.0     0.683845      0.504864      0.864781     Biso  1.000000 O
   O140       1.0     0.991005      0.677904      0.864686     Biso  1.000000 O
   O141       1.0     0.817641      0.812230      0.864778     Biso  1.000000 O
   O142       1.0     0.988648      0.811571      0.614815     Biso  1.000000 O
   O143       1.0     0.817380      0.503919      0.615802     Biso  1.000000 O
   O144       1.0     0.682649      0.678517      0.614876     Biso  1.000000 O
   Nb1        1.0     0.999683      0.998888      0.999647     Biso  1.000000 Nb
   Nb2        1.0     0.003397      0.000728      0.248993     Biso  1.000000 Nb
   Nb3        1.0     0.335706      0.166594      0.165774     Biso  1.000000 Nb
   Nb4        1.0     0.332614      0.166852      0.417105     Biso  1.000000 Nb
   Nb5        1.0     0.167395      0.333767      0.332683     Biso  1.000000 Nb
   Nb6        1.0     0.167464      0.332362      0.082767     Biso  1.000000 Nb
   Nb7        1.0     0.499822      0.998839      0.999631     Biso  1.000000 Nb
   Nb8        1.0     0.505041      0.001555      0.249101     Biso  1.000000 Nb
   Nb9        1.0     0.836018      0.167436      0.165961     Biso  1.000000 Nb
   Nb10       1.0     0.833450      0.169331      0.416313     Biso  1.000000 Nb
   Nb11       1.0     0.667420      0.335631      0.333353     Biso  1.000000 Nb
   Nb12       1.0     0.667638      0.332289      0.082763     Biso  1.000000 Nb
   Nb13       1.0     0.999830      0.498990      0.999581     Biso  1.000000 Nb
   Nb14       1.0     0.002363      0.500902      0.249614     Biso  1.000000 Nb
   Nb15       1.0     0.334146      0.666557      0.166156     Biso  1.000000 Nb
   Nb16       1.0     0.339606      0.669863      0.416519     Biso  1.000000 Nb
   Nb17       1.0     0.174333      0.836154      0.331824     Biso  1.000000 Nb
   Nb18       1.0     0.167427      0.832440      0.082773     Biso  1.000000 Nb
   Nb19       1.0     0.499943      0.499045      0.999622     Biso  1.000000 Nb
   Nb20       1.0     0.500745      0.499044      0.248876     Biso  1.000000 Nb
   Nb21       1.0     0.834334      0.665612      0.165928     Biso  1.000000 Nb
   Nb22       1.0     0.850016      0.677944      0.410815     Biso  1.000000 Nb
   Nb23       1.0     0.672507      0.834459      0.331772     Biso  1.000000 Nb
   Nb24       1.0     0.667270      0.832305      0.082896     Biso  1.000000 Nb
   Nb25       1.0     0.997899      0.000818      0.500263     Biso  1.000000 Nb
   Nb26       1.0     0.996887      0.998148      0.750208     Biso  1.000000 Nb
   Nb27       1.0     0.328271      0.165270      0.667057     Biso  1.000000 Nb
   Nb28       1.0     0.331999      0.165049      0.916513     Biso  1.000000 Nb
   Nb29       1.0     0.164566      0.331937      0.833343     Biso  1.000000 Nb
   Nb30       1.0     0.159731      0.332354      0.583618     Biso  1.000000 Nb
   Nb31       1.0     0.494891      0.001694      0.500347     Biso  1.000000 Nb
   Nb32       1.0     0.496669      0.998326      0.750069     Biso  1.000000 Nb
   Nb33       1.0     0.829247      0.164978      0.667243     Biso  1.000000 Nb
   Nb34       1.0     0.832030      0.165020      0.916484     Biso  1.000000 Nb
   Nb35       1.0     0.664556      0.331895      0.833351     Biso  1.000000 Nb
   Nb36       1.0     0.663273      0.331074      0.584664     Biso  1.000000 Nb
   Nb37       1.0     0.993181      0.498296      0.498716     Biso  1.000000 Nb
   Nb38       1.0     0.996845      0.498479      0.750173     Biso  1.000000 Nb
   Nb39       1.0     0.329813      0.664839      0.666770     Biso  1.000000 Nb
   Nb40       1.0     0.332073      0.665037      0.916482     Biso  1.000000 Nb
   Nb41       1.0     0.164526      0.831965      0.833359     Biso  1.000000 Nb
   Nb42       1.0     0.161689      0.830777      0.583597     Biso  1.000000 Nb
   Nb43       1.0     0.487469      0.490402      0.504813     Biso  1.000000 Nb
   Nb44       1.0     0.496880      0.498414      0.750263     Biso  1.000000 Nb
   Nb45       1.0     0.829726      0.665219      0.666917     Biso  1.000000 Nb
   Nb46       1.0     0.832019      0.665093      0.916462     Biso  1.000000 Nb
   Nb47       1.0     0.664451      0.832119      0.833292     Biso  1.000000 Nb
   Nb48       1.0     0.663165      0.832561      0.583839     Biso  1.000000 Nb
   N1         1.0     0.674478      0.616366      0.457722     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_I4


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.947717      0.907502      0.124899     Biso  1.000000 Li
   Li2        1.0     0.944210      0.902622      0.379784     Biso  1.000000 Li
   Li3        1.0     0.279475      0.072174      0.296572     Biso  1.000000 Li
   Li4        1.0     0.280676      0.073006      0.042586     Biso  1.000000 Li
   Li5        1.0     0.103394      0.228302      0.463927     Biso  1.000000 Li
   Li6        1.0     0.115394      0.242941      0.211571     Biso  1.000000 Li
   Li7        1.0     0.450345      0.907460      0.126516     Biso  1.000000 Li
   Li8        1.0     0.447030      0.902357      0.378825     Biso  1.000000 Li
   Li9        1.0     0.788244      0.085626      0.293970     Biso  1.000000 Li
   Li10       1.0     0.781144      0.073041      0.043372     Biso  1.000000 Li
   Li11       1.0     0.608343      0.233668      0.462833     Biso  1.000000 Li
   Li12       1.0     0.617643      0.242402      0.210549     Biso  1.000000 Li
   Li13       1.0     0.947836      0.407925      0.127276     Biso  1.000000 Li
   Li14       1.0     0.943801      0.404512      0.379837     Biso  1.000000 Li
   Li15       1.0     0.283103      0.577868      0.284245     Biso  1.000000 Li
   Li16       1.0     0.281218      0.573654      0.043514     Biso  1.000000 Li
   Li17       1.0     0.108458      0.726143      0.460843     Biso  1.000000 Li
   Li18       1.0     0.116195      0.736048      0.210285     Biso  1.000000 Li
   Li19       1.0     0.449813      0.410210      0.127456     Biso  1.000000 Li
   Li20       1.0     0.456568      0.352568      0.378087     Biso  1.000000 Li
   Li21       1.0     0.778400      0.565611      0.295893     Biso  1.000000 Li
   Li22       1.0     0.781291      0.573752      0.043962     Biso  1.000000 Li
   Li23       1.0     0.610539      0.731029      0.461950     Biso  1.000000 Li
   Li24       1.0     0.612481      0.743022      0.205584     Biso  1.000000 Li
   Li25       1.0     0.942841      0.899534      0.628926     Biso  1.000000 Li
   Li26       1.0     0.946341      0.904351      0.877256     Biso  1.000000 Li
   Li27       1.0     0.278897      0.069597      0.794043     Biso  1.000000 Li
   Li28       1.0     0.278708      0.063965      0.545734     Biso  1.000000 Li
   Li29       1.0     0.113749      0.238620      0.960311     Biso  1.000000 Li
   Li30       1.0     0.110418      0.233892      0.710850     Biso  1.000000 Li
   Li31       1.0     0.445890      0.902905      0.627312     Biso  1.000000 Li
   Li32       1.0     0.446207      0.904177      0.877277     Biso  1.000000 Li
   Li33       1.0     0.779169      0.069429      0.794126     Biso  1.000000 Li
   Li34       1.0     0.775816      0.068467      0.544902     Biso  1.000000 Li
   Li35       1.0     0.613681      0.238852      0.960019     Biso  1.000000 Li
   Li36       1.0     0.611349      0.234826      0.711059     Biso  1.000000 Li
   Li37       1.0     0.943871      0.399897      0.627880     Biso  1.000000 Li
   Li38       1.0     0.946254      0.404349      0.877108     Biso  1.000000 Li
   Li39       1.0     0.278880      0.569664      0.794128     Biso  1.000000 Li
   Li40       1.0     0.277180      0.564911      0.544980     Biso  1.000000 Li
   Li41       1.0     0.114021      0.739224      0.960496     Biso  1.000000 Li
   Li42       1.0     0.111160      0.735168      0.711370     Biso  1.000000 Li
   Li43       1.0     0.444653      0.398925      0.627837     Biso  1.000000 Li
   Li44       1.0     0.446492      0.404335      0.877280     Biso  1.000000 Li
   Li45       1.0     0.779440      0.569900      0.794087     Biso  1.000000 Li
   Li46       1.0     0.771826      0.561750      0.543692     Biso  1.000000 Li
   Li47       1.0     0.613567      0.738891      0.960277     Biso  1.000000 Li
   Li48       1.0     0.611841      0.735434      0.711052     Biso  1.000000 Li
   O1         1.0     0.967229      0.078916      0.017923     Biso  1.000000 O
   O2         1.0     0.274338      0.252539      0.017795     Biso  1.000000 O
   O3         1.0     0.101331      0.387076      0.017696     Biso  1.000000 O
   O4         1.0     0.275432      0.387060      0.268252     Biso  1.000000 O
   O5         1.0     0.103175      0.081277      0.267123     Biso  1.000000 O
   O6         1.0     0.970508      0.254955      0.267256     Biso  1.000000 O
   O7         1.0     0.301262      0.246440      0.184816     Biso  1.000000 O
   O8         1.0     0.111459      0.919005      0.183440     Biso  1.000000 O
   O9         1.0     0.436466      0.056938      0.183672     Biso  1.000000 O
   O10        1.0     0.100781      0.046228      0.435931     Biso  1.000000 O
   O11        1.0     0.424502      0.234488      0.435394     Biso  1.000000 O
   O12        1.0     0.293639      0.907888      0.435505     Biso  1.000000 O
   O13        1.0     0.127377      0.909827      0.351345     Biso  1.000000 O
   O14        1.0     0.440664      0.085682      0.352327     Biso  1.000000 O
   O15        1.0     0.258164      0.205208      0.351923     Biso  1.000000 O
   O16        1.0     0.441803      0.222268      0.100824     Biso  1.000000 O
   O17        1.0     0.269149      0.913298      0.100935     Biso  1.000000 O
   O18        1.0     0.134280      0.086981      0.100977     Biso  1.000000 O
   O19        1.0     0.466675      0.079242      0.017891     Biso  1.000000 O
   O20        1.0     0.774254      0.253123      0.017743     Biso  1.000000 O
   O21        1.0     0.601241      0.387544      0.017734     Biso  1.000000 O
   O22        1.0     0.774616      0.384903      0.267433     Biso  1.000000 O
   O23        1.0     0.603789      0.081626      0.266783     Biso  1.000000 O
   O24        1.0     0.466017      0.252583      0.268584     Biso  1.000000 O
   O25        1.0     0.802864      0.248561      0.183928     Biso  1.000000 O
   O26        1.0     0.609166      0.923665      0.182681     Biso  1.000000 O
   O27        1.0     0.938653      0.056509      0.182868     Biso  1.000000 O
   O28        1.0     0.602203      0.045629      0.434647     Biso  1.000000 O
   O29        1.0     0.927471      0.234807      0.436556     Biso  1.000000 O
   O30        1.0     0.795878      0.911476      0.434810     Biso  1.000000 O
   O31        1.0     0.632156      0.912768      0.349603     Biso  1.000000 O
   O32        1.0     0.938896      0.082341      0.350803     Biso  1.000000 O
   O33        1.0     0.768094      0.215798      0.351569     Biso  1.000000 O
   O34        1.0     0.942008      0.222570      0.100307     Biso  1.000000 O
   O35        1.0     0.768319      0.914213      0.100424     Biso  1.000000 O
   O36        1.0     0.635009      0.088247      0.100555     Biso  1.000000 O
   O37        1.0     0.966945      0.578853      0.018043     Biso  1.000000 O
   O38        1.0     0.274048      0.752417      0.017844     Biso  1.000000 O
   O39        1.0     0.100489      0.886300      0.017936     Biso  1.000000 O
   O40        1.0     0.275001      0.887088      0.268176     Biso  1.000000 O
   O41        1.0     0.101177      0.582477      0.267059     Biso  1.000000 O
   O42        1.0     0.961890      0.753064      0.267517     Biso  1.000000 O
   O43        1.0     0.301752      0.747552      0.184039     Biso  1.000000 O
   O44        1.0     0.109720      0.421664      0.184486     Biso  1.000000 O
   O45        1.0     0.433431      0.552808      0.184598     Biso  1.000000 O
   O46        1.0     0.097979      0.537271      0.435689     Biso  1.000000 O
   O47        1.0     0.434259      0.738414      0.434595     Biso  1.000000 O
   O48        1.0     0.282367      0.412303      0.445287     Biso  1.000000 O
   O49        1.0     0.122073      0.408672      0.350880     Biso  1.000000 O
   O50        1.0     0.429340      0.616163      0.340117     Biso  1.000000 O
   O51        1.0     0.256752      0.724144      0.355812     Biso  1.000000 O
   O52        1.0     0.442109      0.720665      0.100979     Biso  1.000000 O
   O53        1.0     0.268643      0.413234      0.101054     Biso  1.000000 O
   O54        1.0     0.133877      0.586439      0.101059     Biso  1.000000 O
   O55        1.0     0.466895      0.579224      0.017828     Biso  1.000000 O
   O56        1.0     0.774336      0.752135      0.017835     Biso  1.000000 O
   O57        1.0     0.600749      0.886818      0.017696     Biso  1.000000 O
   O58        1.0     0.784431      0.902593      0.264717     Biso  1.000000 O
   O59        1.0     0.602225      0.581033      0.268645     Biso  1.000000 O
   O60        1.0     0.475244      0.759332      0.263785     Biso  1.000000 O
   O61        1.0     0.800116      0.748221      0.183959     Biso  1.000000 O
   O62        1.0     0.608303      0.420862      0.184849     Biso  1.000000 O
   O63        1.0     0.934751      0.554735      0.184298     Biso  1.000000 O
   O64        1.0     0.603484      0.544018      0.436327     Biso  1.000000 O
   O65        1.0     0.931123      0.740295      0.435025     Biso  1.000000 O
   O66        1.0     0.794686      0.412931      0.435301     Biso  1.000000 O
   O67        1.0     0.642147      0.409612      0.350332     Biso  1.000000 O
   O68        1.0     0.937045      0.583900      0.351296     Biso  1.000000 O
   O69        1.0     0.762038      0.718024      0.351654     Biso  1.000000 O
   O70        1.0     0.941745      0.720666      0.101207     Biso  1.000000 O
   O71        1.0     0.767168      0.413588      0.101244     Biso  1.000000 O
   O72        1.0     0.634354      0.587551      0.101316     Biso  1.000000 O
   O73        1.0     0.961628      0.070672      0.519345     Biso  1.000000 O
   O74        1.0     0.268893      0.239859      0.521461     Biso  1.000000 O
   O75        1.0     0.093617      0.377796      0.521178     Biso  1.000000 O
   O76        1.0     0.272470      0.383168      0.768534     Biso  1.000000 O
   O77        1.0     0.098513      0.075545      0.768532     Biso  1.000000 O
   O78        1.0     0.964833      0.248771      0.768576     Biso  1.000000 O
   O79        1.0     0.297714      0.240324      0.685590     Biso  1.000000 O
   O80        1.0     0.105296      0.914079      0.685828     Biso  1.000000 O
   O81        1.0     0.431858      0.047894      0.685440     Biso  1.000000 O
   O82        1.0     0.106991      0.052085      0.934649     Biso  1.000000 O
   O83        1.0     0.433164      0.244509      0.934789     Biso  1.000000 O
   O84        1.0     0.299453      0.918211      0.934831     Biso  1.000000 O
   O85        1.0     0.132131      0.909892      0.851744     Biso  1.000000 O
   O86        1.0     0.439733      0.083481      0.851714     Biso  1.000000 O
   O87        1.0     0.266466      0.217838      0.851549     Biso  1.000000 O
   O88        1.0     0.436874      0.211097      0.602218     Biso  1.000000 O
   O89        1.0     0.263441      0.905128      0.602235     Biso  1.000000 O
   O90        1.0     0.127187      0.076571      0.603552     Biso  1.000000 O
   O91        1.0     0.461293      0.067335      0.518770     Biso  1.000000 O
   O92        1.0     0.768907      0.245875      0.517882     Biso  1.000000 O
   O93        1.0     0.591550      0.374458      0.518546     Biso  1.000000 O
   O94        1.0     0.772279      0.383060      0.768489     Biso  1.000000 O
   O95        1.0     0.598741      0.074865      0.768694     Biso  1.000000 O
   O96        1.0     0.464942      0.248800      0.768570     Biso  1.000000 O
   O97        1.0     0.797001      0.240658      0.685664     Biso  1.000000 O
   O98        1.0     0.603267      0.913403      0.685151     Biso  1.000000 O
   O99        1.0     0.929221      0.047233      0.685393     Biso  1.000000 O
   O100       1.0     0.606893      0.052215      0.934658     Biso  1.000000 O
   O101       1.0     0.933286      0.244176      0.934904     Biso  1.000000 O
   O102       1.0     0.799471      0.918036      0.934859     Biso  1.000000 O
   O103       1.0     0.632069      0.909543      0.851804     Biso  1.000000 O
   O104       1.0     0.939674      0.083417      0.851713     Biso  1.000000 O
   O105       1.0     0.766423      0.217573      0.851590     Biso  1.000000 O
   O106       1.0     0.937581      0.213640      0.602723     Biso  1.000000 O
   O107       1.0     0.764544      0.905931      0.602435     Biso  1.000000 O
   O108       1.0     0.632096      0.081580      0.601501     Biso  1.000000 O
   O109       1.0     0.962027      0.573283      0.518918     Biso  1.000000 O
   O110       1.0     0.270114      0.743298      0.518597     Biso  1.000000 O
   O111       1.0     0.097405      0.880059      0.518931     Biso  1.000000 O
   O112       1.0     0.272486      0.883042      0.768496     Biso  1.000000 O
   O113       1.0     0.098307      0.574940      0.768666     Biso  1.000000 O
   O114       1.0     0.964980      0.749363      0.768573     Biso  1.000000 O
   O115       1.0     0.296201      0.739786      0.685783     Biso  1.000000 O
   O116       1.0     0.104851      0.413933      0.685505     Biso  1.000000 O
   O117       1.0     0.431778      0.548796      0.685494     Biso  1.000000 O
   O118       1.0     0.106807      0.552270      0.934599     Biso  1.000000 O
   O119       1.0     0.433080      0.744519      0.934752     Biso  1.000000 O
   O120       1.0     0.299434      0.418326      0.934791     Biso  1.000000 O
   O121       1.0     0.131833      0.409629      0.851759     Biso  1.000000 O
   O122       1.0     0.439513      0.583418      0.851691     Biso  1.000000 O
   O123       1.0     0.266107      0.717600      0.851522     Biso  1.000000 O
   O124       1.0     0.437553      0.714355      0.602432     Biso  1.000000 O
   O125       1.0     0.264070      0.405138      0.602893     Biso  1.000000 O
   O126       1.0     0.130139      0.579447      0.602244     Biso  1.000000 O
   O127       1.0     0.465859      0.572762      0.520427     Biso  1.000000 O
   O128       1.0     0.770142      0.744204      0.519007     Biso  1.000000 O
   O129       1.0     0.598332      0.879160      0.518724     Biso  1.000000 O
   O130       1.0     0.771822      0.882563      0.768461     Biso  1.000000 O
   O131       1.0     0.598684      0.574709      0.768731     Biso  1.000000 O
   O132       1.0     0.464803      0.748500      0.768562     Biso  1.000000 O
   O133       1.0     0.797307      0.739948      0.685603     Biso  1.000000 O
   O134       1.0     0.604869      0.413838      0.685458     Biso  1.000000 O
   O135       1.0     0.932051      0.548353      0.685340     Biso  1.000000 O
   O136       1.0     0.606927      0.552240      0.934531     Biso  1.000000 O
   O137       1.0     0.933496      0.744318      0.934828     Biso  1.000000 O
   O138       1.0     0.799559      0.418079      0.934795     Biso  1.000000 O
   O139       1.0     0.632224      0.409571      0.851794     Biso  1.000000 O
   O140       1.0     0.939550      0.583520      0.851660     Biso  1.000000 O
   O141       1.0     0.766376      0.717698      0.851619     Biso  1.000000 O
   O142       1.0     0.938343      0.714386      0.602527     Biso  1.000000 O
   O143       1.0     0.764073      0.406973      0.602134     Biso  1.000000 O
   O144       1.0     0.630413      0.579618      0.602638     Biso  1.000000 O
   Nb1        1.0     0.947235      0.906081      0.985822     Biso  1.000000 Nb
   Nb2        1.0     0.964484      0.910810      0.232352     Biso  1.000000 Nb
   Nb3        1.0     0.287858      0.080830      0.150560     Biso  1.000000 Nb
   Nb4        1.0     0.269265      0.057684      0.404629     Biso  1.000000 Nb
   Nb5        1.0     0.113394      0.239228      0.321018     Biso  1.000000 Nb
   Nb6        1.0     0.114910      0.241076      0.068841     Biso  1.000000 Nb
   Nb7        1.0     0.446996      0.906337      0.985925     Biso  1.000000 Nb
   Nb8        1.0     0.445778      0.909195      0.234900     Biso  1.000000 Nb
   Nb9        1.0     0.783987      0.075216      0.152070     Biso  1.000000 Nb
   Nb10       1.0     0.776493      0.065997      0.404096     Biso  1.000000 Nb
   Nb11       1.0     0.614197      0.231476      0.319456     Biso  1.000000 Nb
   Nb12       1.0     0.617648      0.241461      0.068412     Biso  1.000000 Nb
   Nb13       1.0     0.948522      0.407702      0.985592     Biso  1.000000 Nb
   Nb14       1.0     0.946855      0.405906      0.235797     Biso  1.000000 Nb
   Nb15       1.0     0.281617      0.573385      0.152103     Biso  1.000000 Nb
   Nb16       1.0     0.280091      0.567225      0.401912     Biso  1.000000 Nb
   Nb17       1.0     0.109821      0.735420      0.320263     Biso  1.000000 Nb
   Nb18       1.0     0.115085      0.740628      0.069362     Biso  1.000000 Nb
   Nb19       1.0     0.447424      0.406466      0.985817     Biso  1.000000 Nb
   Nb20       1.0     0.448747      0.406170      0.237063     Biso  1.000000 Nb
   Nb21       1.0     0.781254      0.574751      0.152878     Biso  1.000000 Nb
   Nb22       1.0     0.775547      0.565691      0.404475     Biso  1.000000 Nb
   Nb23       1.0     0.646477      0.767174      0.311578     Biso  1.000000 Nb
   Nb24       1.0     0.614896      0.740368      0.068818     Biso  1.000000 Nb
   Nb25       1.0     0.942632      0.897929      0.487924     Biso  1.000000 Nb
   Nb26       1.0     0.945625      0.903243      0.736326     Biso  1.000000 Nb
   Nb27       1.0     0.278485      0.067869      0.653591     Biso  1.000000 Nb
   Nb28       1.0     0.280313      0.071764      0.902686     Biso  1.000000 Nb
   Nb29       1.0     0.112588      0.237200      0.819684     Biso  1.000000 Nb
   Nb30       1.0     0.111112      0.231452      0.571554     Biso  1.000000 Nb
   Nb31       1.0     0.443642      0.896230      0.487157     Biso  1.000000 Nb
   Nb32       1.0     0.445862      0.902443      0.736571     Biso  1.000000 Nb
   Nb33       1.0     0.775672      0.068270      0.652960     Biso  1.000000 Nb
   Nb34       1.0     0.780297      0.071817      0.902814     Biso  1.000000 Nb
   Nb35       1.0     0.612726      0.237218      0.819647     Biso  1.000000 Nb
   Nb36       1.0     0.611739      0.237246      0.568728     Biso  1.000000 Nb
   Nb37       1.0     0.947831      0.402245      0.487304     Biso  1.000000 Nb
   Nb38       1.0     0.945464      0.402270      0.736575     Biso  1.000000 Nb
   Nb39       1.0     0.277875      0.568225      0.653762     Biso  1.000000 Nb
   Nb40       1.0     0.280730      0.571992      0.902574     Biso  1.000000 Nb
   Nb41       1.0     0.112441      0.737425      0.819530     Biso  1.000000 Nb
   Nb42       1.0     0.109922      0.732501      0.570451     Biso  1.000000 Nb
   Nb43       1.0     0.431380      0.397146      0.486590     Biso  1.000000 Nb
   Nb44       1.0     0.445576      0.402577      0.736624     Biso  1.000000 Nb
   Nb45       1.0     0.778006      0.567443      0.653602     Biso  1.000000 Nb
   Nb46       1.0     0.780482      0.571892      0.902719     Biso  1.000000 Nb
   Nb47       1.0     0.612856      0.737399      0.819616     Biso  1.000000 Nb
   Nb48       1.0     0.610647      0.732929      0.570960     Biso  1.000000 Nb
   N1         1.0     0.406905      0.496825      0.364790     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_I5


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.000143     -0.000127      0.141281     Biso  1.000000 Li
   Li2        1.0     0.000252      0.000917      0.391747     Biso  1.000000 Li
   Li3        1.0     0.331132      0.163518      0.308136     Biso  1.000000 Li
   Li4        1.0     0.332993      0.166162      0.058367     Biso  1.000000 Li
   Li5        1.0     0.167301      0.333916      0.474761     Biso  1.000000 Li
   Li6        1.0     0.166814      0.333686      0.223777     Biso  1.000000 Li
   Li7        1.0     0.499730     -0.000143      0.141281     Biso  1.000000 Li
   Li8        1.0     0.500666     -0.000252      0.391747     Biso  1.000000 Li
   Li9        1.0     0.833333      0.166666      0.308884     Biso  1.000000 Li
   Li10       1.0     0.833333      0.166666      0.058135     Biso  1.000000 Li
   Li11       1.0     0.666084      0.333385      0.474761     Biso  1.000000 Li
   Li12       1.0     0.666314      0.333129      0.223777     Biso  1.000000 Li
   Li13       1.0     0.000127      0.500270      0.141281     Biso  1.000000 Li
   Li14       1.0    -0.000917      0.499334      0.391747     Biso  1.000000 Li
   Li15       1.0     0.332387      0.668868      0.308136     Biso  1.000000 Li
   Li16       1.0     0.333169      0.667007      0.058367     Biso  1.000000 Li
   Li17       1.0     0.166666      0.833333      0.475499     Biso  1.000000 Li
   Li18       1.0     0.166666      0.833333      0.224776     Biso  1.000000 Li
   Li19       1.0     0.500000      0.500000      0.142676     Biso  1.000000 Li
   Li20       1.0     0.500000      0.500000      0.394578     Biso  1.000000 Li
   Li21       1.0     0.836482      0.667613      0.308136     Biso  1.000000 Li
   Li22       1.0     0.833838      0.666831      0.058367     Biso  1.000000 Li
   Li23       1.0     0.666615      0.832699      0.474761     Biso  1.000000 Li
   Li24       1.0     0.666871      0.833186      0.223777     Biso  1.000000 Li
   Li25       1.0     0.000199      0.000174      0.641667     Biso  1.000000 Li
   Li26       1.0    -0.000019     -0.000030      0.891550     Biso  1.000000 Li
   Li27       1.0     0.333342      0.166687      0.808212     Biso  1.000000 Li
   Li28       1.0     0.333282      0.166762      0.558431     Biso  1.000000 Li
   Li29       1.0     0.166645      0.333228      0.974950     Biso  1.000000 Li
   Li30       1.0     0.166699      0.333367      0.724982     Biso  1.000000 Li
   Li31       1.0     0.499975     -0.000199      0.641667     Biso  1.000000 Li
   Li32       1.0     0.499989      0.000019      0.891550     Biso  1.000000 Li
   Li33       1.0     0.833333      0.166666      0.808222     Biso  1.000000 Li
   Li34       1.0     0.833333      0.166666      0.558510     Biso  1.000000 Li
   Li35       1.0     0.666772      0.333418      0.974950     Biso  1.000000 Li
   Li36       1.0     0.666633      0.333333      0.724982     Biso  1.000000 Li
   Li37       1.0    -0.000174      0.500024      0.641667     Biso  1.000000 Li
   Li38       1.0     0.000030      0.500011      0.891550     Biso  1.000000 Li
   Li39       1.0     0.333345      0.666658      0.808212     Biso  1.000000 Li
   Li40       1.0     0.333480      0.666718      0.558431     Biso  1.000000 Li
   Li41       1.0     0.166666      0.833333      0.975034     Biso  1.000000 Li
   Li42       1.0     0.166666      0.833333      0.724958     Biso  1.000000 Li
   Li43       1.0     0.500000      0.500000      0.641639     Biso  1.000000 Li
   Li44       1.0     0.500000      0.500000      0.891508     Biso  1.000000 Li
   Li45       1.0     0.833313      0.666655      0.808212     Biso  1.000000 Li
   Li46       1.0     0.833238      0.666520      0.558431     Biso  1.000000 Li
   Li47       1.0     0.666582      0.833355      0.974950     Biso  1.000000 Li
   Li48       1.0     0.666667      0.833300      0.724982     Biso  1.000000 Li
   O1         1.0     0.019843      0.172906      0.031365     Biso  1.000000 O
   O2         1.0     0.327060      0.346433      0.031352     Biso  1.000000 O
   O3         1.0     0.153756      0.480516      0.031363     Biso  1.000000 O
   O4         1.0     0.310214      0.480556      0.277325     Biso  1.000000 O
   O5         1.0     0.153961      0.173680      0.280940     Biso  1.000000 O
   O6         1.0     0.013915      0.343948      0.281432     Biso  1.000000 O
   O7         1.0     0.353974      0.338433      0.199257     Biso  1.000000 O
   O8         1.0     0.160837      0.013002      0.198011     Biso  1.000000 O
   O9         1.0     0.487855      0.145488      0.197234     Biso  1.000000 O
   O10        1.0     0.159846      0.146578      0.448601     Biso  1.000000 O
   O11        1.0     0.486294      0.340048      0.447618     Biso  1.000000 O
   O12        1.0     0.351982      0.011560      0.448441     Biso  1.000000 O
   O13        1.0     0.185116      0.004759      0.365186     Biso  1.000000 O
   O14        1.0     0.493237      0.180578      0.365004     Biso  1.000000 O
   O15        1.0     0.306873      0.302016      0.365301     Biso  1.000000 O
   O16        1.0     0.493973      0.314477      0.114987     Biso  1.000000 O
   O17        1.0     0.320201      0.006614      0.114477     Biso  1.000000 O
   O18        1.0     0.187058      0.180449      0.114924     Biso  1.000000 O
   O19        1.0     0.519485      0.173241      0.031363     Biso  1.000000 O
   O20        1.0     0.827094      0.346937      0.031365     Biso  1.000000 O
   O21        1.0     0.653567      0.480626      0.031352     Biso  1.000000 O
   O22        1.0     0.826320      0.480280      0.280940     Biso  1.000000 O
   O23        1.0     0.656052      0.169967      0.281432     Biso  1.000000 O
   O24        1.0     0.519444      0.329658      0.277325     Biso  1.000000 O
   O25        1.0     0.851870      0.339663      0.197482     Biso  1.000000 O
   O26        1.0     0.660337      0.012207      0.197482     Biso  1.000000 O
   O27        1.0     0.987793      0.148130      0.197482     Biso  1.000000 O
   O28        1.0     0.659653      0.147024      0.448000     Biso  1.000000 O
   O29        1.0     0.987372      0.340347      0.448000     Biso  1.000000 O
   O30        1.0     0.852976      0.012628      0.448000     Biso  1.000000 O
   O31        1.0     0.688349      0.008867      0.364387     Biso  1.000000 O
   O32        1.0     0.991133      0.179483      0.364387     Biso  1.000000 O
   O33        1.0     0.820517      0.311651      0.364387     Biso  1.000000 O
   O34        1.0     0.993583      0.313703      0.114364     Biso  1.000000 O
   O35        1.0     0.820119      0.006417      0.114364     Biso  1.000000 O
   O36        1.0     0.686297      0.179881      0.114364     Biso  1.000000 O
   O37        1.0     0.019625      0.673051      0.031229     Biso  1.000000 O
   O38        1.0     0.326949      0.846574      0.031229     Biso  1.000000 O
   O39        1.0     0.153426      0.980375      0.031229     Biso  1.000000 O
   O40        1.0     0.327639      0.979589      0.281401     Biso  1.000000 O
   O41        1.0     0.151950      0.672361      0.281401     Biso  1.000000 O
   O42        1.0     0.020411      0.848050      0.281401     Biso  1.000000 O
   O43        1.0     0.352165      0.839163      0.198011     Biso  1.000000 O
   O44        1.0     0.157633      0.512145      0.197234     Biso  1.000000 O
   O45        1.0     0.484460      0.646026      0.199257     Biso  1.000000 O
   O46        1.0     0.159579      0.648018      0.448441     Biso  1.000000 O
   O47        1.0     0.486732      0.840154      0.448601     Biso  1.000000 O
   O48        1.0     0.353754      0.513706      0.447618     Biso  1.000000 O
   O49        1.0     0.187340      0.506763      0.365004     Biso  1.000000 O
   O50        1.0     0.495143      0.693127      0.365301     Biso  1.000000 O
   O51        1.0     0.319643      0.814884      0.365186     Biso  1.000000 O
   O52        1.0     0.493391      0.812942      0.114924     Biso  1.000000 O
   O53        1.0     0.320504      0.506027      0.114987     Biso  1.000000 O
   O54        1.0     0.186413      0.679799      0.114477     Biso  1.000000 O
   O55        1.0     0.519374      0.672940      0.031352     Biso  1.000000 O
   O56        1.0     0.826759      0.846244      0.031363     Biso  1.000000 O
   O57        1.0     0.653063      0.980157      0.031365     Biso  1.000000 O
   O58        1.0     0.830033      0.986085      0.281432     Biso  1.000000 O
   O59        1.0     0.670342      0.689786      0.277325     Biso  1.000000 O
   O60        1.0     0.519720      0.846039      0.280940     Biso  1.000000 O
   O61        1.0     0.854513      0.842367      0.197234     Biso  1.000000 O
   O62        1.0     0.661567      0.515540      0.199257     Biso  1.000000 O
   O63        1.0     0.986998      0.647835      0.198011     Biso  1.000000 O
   O64        1.0     0.659952      0.646246      0.447618     Biso  1.000000 O
   O65        1.0     0.988440      0.840421      0.448441     Biso  1.000000 O
   O66        1.0     0.853422      0.513268      0.448601     Biso  1.000000 O
   O67        1.0     0.697984      0.504857      0.365301     Biso  1.000000 O
   O68        1.0     0.995241      0.680357      0.365186     Biso  1.000000 O
   O69        1.0     0.819422      0.812660      0.365004     Biso  1.000000 O
   O70        1.0     0.993386      0.813587      0.114477     Biso  1.000000 O
   O71        1.0     0.819551      0.506609      0.114924     Biso  1.000000 O
   O72        1.0     0.685523      0.679496      0.114987     Biso  1.000000 O
   O73        1.0     0.019127      0.173069      0.531607     Biso  1.000000 O
   O74        1.0     0.326876      0.346403      0.531312     Biso  1.000000 O
   O75        1.0     0.153957      0.480451      0.531387     Biso  1.000000 O
   O76        1.0     0.326894      0.480415      0.781303     Biso  1.000000 O
   O77        1.0     0.153496      0.173053      0.781296     Biso  1.000000 O
   O78        1.0     0.019540      0.346461      0.781303     Biso  1.000000 O
   O79        1.0     0.352792      0.339966      0.697966     Biso  1.000000 O
   O80        1.0     0.160099      0.013024      0.697937     Biso  1.000000 O
   O81        1.0     0.487049      0.147289      0.697975     Biso  1.000000 O
   O82        1.0     0.160157      0.147125      0.947918     Biso  1.000000 O
   O83        1.0     0.486963      0.339821      0.947940     Biso  1.000000 O
   O84        1.0     0.352874      0.013083      0.947890     Biso  1.000000 O
   O85        1.0     0.186268      0.006467      0.864607     Biso  1.000000 O
   O86        1.0     0.493542      0.179816      0.864613     Biso  1.000000 O
   O87        1.0     0.320200      0.313714      0.864608     Biso  1.000000 O
   O88        1.0     0.493418      0.313812      0.614688     Biso  1.000000 O
   O89        1.0     0.320387      0.006585      0.614840     Biso  1.000000 O
   O90        1.0     0.186421      0.180046      0.614675     Biso  1.000000 O
   O91        1.0     0.519549      0.173506      0.531387     Biso  1.000000 O
   O92        1.0     0.826931      0.346058      0.531607     Biso  1.000000 O
   O93        1.0     0.653597      0.480473      0.531312     Biso  1.000000 O
   O94        1.0     0.826947      0.480443      0.781296     Biso  1.000000 O
   O95        1.0     0.653539      0.173078      0.781303     Biso  1.000000 O
   O96        1.0     0.519585      0.346479      0.781303     Biso  1.000000 O
   O97        1.0     0.852772      0.339845      0.697957     Biso  1.000000 O
   O98        1.0     0.660155      0.012926      0.697957     Biso  1.000000 O
   O99        1.0     0.987074      0.147229      0.697957     Biso  1.000000 O
   O100       1.0     0.660241      0.147228      0.947951     Biso  1.000000 O
   O101       1.0     0.986988      0.339759      0.947951     Biso  1.000000 O
   O102       1.0     0.852772      0.013012      0.947951     Biso  1.000000 O
   O103       1.0     0.686261      0.006474      0.864619     Biso  1.000000 O
   O104       1.0     0.993526      0.179787      0.864619     Biso  1.000000 O
   O105       1.0     0.820213      0.313739      0.864619     Biso  1.000000 O
   O106       1.0     0.993542      0.313899      0.614757     Biso  1.000000 O
   O107       1.0     0.820357      0.006458      0.614757     Biso  1.000000 O
   O108       1.0     0.686101      0.179643      0.614757     Biso  1.000000 O
   O109       1.0     0.019617      0.672854      0.531785     Biso  1.000000 O
   O110       1.0     0.327146      0.846763      0.531785     Biso  1.000000 O
   O111       1.0     0.153237      0.980383      0.531785     Biso  1.000000 O
   O112       1.0     0.326890      0.980423      0.781291     Biso  1.000000 O
   O113       1.0     0.153533      0.673110      0.781291     Biso  1.000000 O
   O114       1.0     0.019577      0.846467      0.781291     Biso  1.000000 O
   O115       1.0     0.352926      0.839901      0.697937     Biso  1.000000 O
   O116       1.0     0.160241      0.512951      0.697975     Biso  1.000000 O
   O117       1.0     0.487175      0.647208      0.697966     Biso  1.000000 O
   O118       1.0     0.160209      0.647125      0.947890     Biso  1.000000 O
   O119       1.0     0.486968      0.839843      0.947918     Biso  1.000000 O
   O120       1.0     0.352858      0.513037      0.947940     Biso  1.000000 O
   O121       1.0     0.186273      0.506458      0.864613     Biso  1.000000 O
   O122       1.0     0.493514      0.679800      0.864608     Biso  1.000000 O
   O123       1.0     0.320199      0.813732      0.864607     Biso  1.000000 O
   O124       1.0     0.493624      0.813579      0.614675     Biso  1.000000 O
   O125       1.0     0.320394      0.506582      0.614688     Biso  1.000000 O
   O126       1.0     0.186197      0.679613      0.614840     Biso  1.000000 O
   O127       1.0     0.519527      0.673124      0.531312     Biso  1.000000 O
   O128       1.0     0.826494      0.846043      0.531387     Biso  1.000000 O
   O129       1.0     0.653942      0.980873      0.531607     Biso  1.000000 O
   O130       1.0     0.826922      0.980460      0.781303     Biso  1.000000 O
   O131       1.0     0.653521      0.673106      0.781303     Biso  1.000000 O
   O132       1.0     0.519557      0.846504      0.781296     Biso  1.000000 O
   O133       1.0     0.852711      0.839759      0.697975     Biso  1.000000 O
   O134       1.0     0.660034      0.512825      0.697966     Biso  1.000000 O
   O135       1.0     0.986976      0.647074      0.697937     Biso  1.000000 O
   O136       1.0     0.660179      0.647142      0.947940     Biso  1.000000 O
   O137       1.0     0.986917      0.839791      0.947890     Biso  1.000000 O
   O138       1.0     0.852875      0.513032      0.947918     Biso  1.000000 O
   O139       1.0     0.686286      0.506486      0.864608     Biso  1.000000 O
   O140       1.0     0.993533      0.679801      0.864607     Biso  1.000000 O
   O141       1.0     0.820184      0.813727      0.864613     Biso  1.000000 O
   O142       1.0     0.993415      0.813803      0.614840     Biso  1.000000 O
   O143       1.0     0.819954      0.506376      0.614675     Biso  1.000000 O
   O144       1.0     0.686188      0.679606      0.614688     Biso  1.000000 O
   Nb1        1.0    -0.000126     -0.000263      0.999904     Biso  1.000000 Nb
   Nb2        1.0     0.000901      0.000898      0.249481     Biso  1.000000 Nb
   Nb3        1.0     0.334222      0.167327      0.166804     Biso  1.000000 Nb
   Nb4        1.0     0.332403      0.164663      0.417019     Biso  1.000000 Nb
   Nb5        1.0     0.161877      0.333067      0.332282     Biso  1.000000 Nb
   Nb6        1.0     0.167091      0.333460      0.083247     Biso  1.000000 Nb
   Nb7        1.0     0.499863      0.000126      0.999904     Biso  1.000000 Nb
   Nb8        1.0     0.499997     -0.000901      0.249481     Biso  1.000000 Nb
   Nb9        1.0     0.833333      0.166666      0.166338     Biso  1.000000 Nb
   Nb10       1.0     0.833333      0.166666      0.416975     Biso  1.000000 Nb
   Nb11       1.0     0.666933      0.328811      0.332282     Biso  1.000000 Nb
   Nb12       1.0     0.666540      0.333632      0.083247     Biso  1.000000 Nb
   Nb13       1.0     0.000263      0.500137      0.999904     Biso  1.000000 Nb
   Nb14       1.0    -0.000898      0.500003      0.249481     Biso  1.000000 Nb
   Nb15       1.0     0.333105      0.665778      0.166804     Biso  1.000000 Nb
   Nb16       1.0     0.332260      0.667597      0.417019     Biso  1.000000 Nb
   Nb17       1.0     0.166666      0.833333      0.333233     Biso  1.000000 Nb
   Nb18       1.0     0.166666      0.833333      0.083360     Biso  1.000000 Nb
   Nb19       1.0     0.500000      0.500000      0.999876     Biso  1.000000 Nb
   Nb20       1.0     0.500000      0.500000      0.251557     Biso  1.000000 Nb
   Nb21       1.0     0.832673      0.666895      0.166804     Biso  1.000000 Nb
   Nb22       1.0     0.835337      0.667740      0.417019     Biso  1.000000 Nb
   Nb23       1.0     0.671189      0.838123      0.332282     Biso  1.000000 Nb
   Nb24       1.0     0.666368      0.832909      0.083247     Biso  1.000000 Nb
   Nb25       1.0     0.000145      0.000291      0.500287     Biso  1.000000 Nb
   Nb26       1.0    -0.000014     -0.000035      0.749908     Biso  1.000000 Nb
   Nb27       1.0     0.333363      0.166817      0.666677     Biso  1.000000 Nb
   Nb28       1.0     0.333264      0.166697      0.916580     Biso  1.000000 Nb
   Nb29       1.0     0.166631      0.333324      0.833251     Biso  1.000000 Nb
   Nb30       1.0     0.166588      0.333592      0.583362     Biso  1.000000 Nb
   Nb31       1.0     0.500146     -0.000145      0.500287     Biso  1.000000 Nb
   Nb32       1.0     0.499978      0.000014      0.749908     Biso  1.000000 Nb
   Nb33       1.0     0.833333      0.166666      0.666705     Biso  1.000000 Nb
   Nb34       1.0     0.833333      0.166666      0.916609     Biso  1.000000 Nb
   Nb35       1.0     0.666676      0.333308      0.833251     Biso  1.000000 Nb
   Nb36       1.0     0.666408      0.332996      0.583362     Biso  1.000000 Nb
   Nb37       1.0    -0.000291      0.499854      0.500287     Biso  1.000000 Nb
   Nb38       1.0     0.000035      0.500022      0.749908     Biso  1.000000 Nb
   Nb39       1.0     0.333454      0.666637      0.666677     Biso  1.000000 Nb
   Nb40       1.0     0.333433      0.666736      0.916580     Biso  1.000000 Nb
   Nb41       1.0     0.166666      0.833333      0.833248     Biso  1.000000 Nb
   Nb42       1.0     0.166666      0.833333      0.583597     Biso  1.000000 Nb
   Nb43       1.0     0.500000      0.500000      0.500127     Biso  1.000000 Nb
   Nb44       1.0     0.500000      0.500000      0.749922     Biso  1.000000 Nb
   Nb45       1.0     0.833183      0.666546      0.666677     Biso  1.000000 Nb
   Nb46       1.0     0.833303      0.666567      0.916580     Biso  1.000000 Nb
   Nb47       1.0     0.666692      0.833369      0.833251     Biso  1.000000 Nb
   Nb48       1.0     0.667004      0.833412      0.583362     Biso  1.000000 Nb
   N1         1.0     0.500000      0.500000      0.323125     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_I6


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0    -0.104335     -0.142977      0.169285     Biso  1.000000 Li
   Li2        1.0    -0.095908     -0.128469      0.419272     Biso  1.000000 Li
   Li3        1.0     0.230898      0.029214      0.337053     Biso  1.000000 Li
   Li4        1.0     0.233688      0.028986      0.085365     Biso  1.000000 Li
   Li5        1.0     0.067623      0.199875      0.503722     Biso  1.000000 Li
   Li6        1.0     0.060927      0.192907      0.253840     Biso  1.000000 Li
   Li7        1.0     0.399923     -0.138812      0.169659     Biso  1.000000 Li
   Li8        1.0     0.400091     -0.129562      0.421914     Biso  1.000000 Li
   Li9        1.0     0.735766      0.029622      0.336492     Biso  1.000000 Li
   Li10       1.0     0.733397      0.028803      0.085747     Biso  1.000000 Li
   Li11       1.0     0.567810      0.200176      0.503366     Biso  1.000000 Li
   Li12       1.0     0.568522      0.192494      0.251520     Biso  1.000000 Li
   Li13       1.0    -0.100007      0.361593      0.169282     Biso  1.000000 Li
   Li14       1.0    -0.096217      0.369414      0.420194     Biso  1.000000 Li
   Li15       1.0     0.235844      0.523446      0.334543     Biso  1.000000 Li
   Li16       1.0     0.233096      0.528511      0.086283     Biso  1.000000 Li
   Li17       1.0     0.069018      0.702384      0.503526     Biso  1.000000 Li
   Li18       1.0     0.065160      0.693523      0.253129     Biso  1.000000 Li
   Li19       1.0     0.401991      0.358775      0.164998     Biso  1.000000 Li
   Li20       1.0     0.402133      0.368100      0.418608     Biso  1.000000 Li
   Li21       1.0     0.757398      0.527348      0.340350     Biso  1.000000 Li
   Li22       1.0     0.732266      0.528288      0.085284     Biso  1.000000 Li
   Li23       1.0     0.567740      0.700592      0.503842     Biso  1.000000 Li
   Li24       1.0     0.569157      0.703348      0.250253     Biso  1.000000 Li
   Li25       1.0    -0.098822     -0.133467      0.669754     Biso  1.000000 Li
   Li26       1.0    -0.099584     -0.135888      0.919367     Biso  1.000000 Li
   Li27       1.0     0.233905      0.031610      0.836074     Biso  1.000000 Li
   Li28       1.0     0.234446      0.033875      0.586633     Biso  1.000000 Li
   Li29       1.0     0.066751      0.196038      0.002653     Biso  1.000000 Li
   Li30       1.0     0.067592      0.199223      0.752902     Biso  1.000000 Li
   Li31       1.0     0.400943     -0.133487      0.669755     Biso  1.000000 Li
   Li32       1.0     0.400647     -0.136185      0.919137     Biso  1.000000 Li
   Li33       1.0     0.733949      0.031648      0.836117     Biso  1.000000 Li
   Li34       1.0     0.735183      0.034288      0.586551     Biso  1.000000 Li
   Li35       1.0     0.566163      0.195987      0.002350     Biso  1.000000 Li
   Li36       1.0     0.567681      0.199335      0.752890     Biso  1.000000 Li
   Li37       1.0    -0.098934      0.366533      0.669718     Biso  1.000000 Li
   Li38       1.0    -0.099509      0.364021      0.919256     Biso  1.000000 Li
   Li39       1.0     0.233916      0.531613      0.836103     Biso  1.000000 Li
   Li40       1.0     0.235245      0.534966      0.586501     Biso  1.000000 Li
   Li41       1.0     0.065991      0.695631      0.002393     Biso  1.000000 Li
   Li42       1.0     0.067656      0.699267      0.752904     Biso  1.000000 Li
   Li43       1.0     0.401217      0.366610      0.669820     Biso  1.000000 Li
   Li44       1.0     0.400342      0.363837      0.919250     Biso  1.000000 Li
   Li45       1.0     0.733981      0.531671      0.836141     Biso  1.000000 Li
   Li46       1.0     0.734547      0.534102      0.586713     Biso  1.000000 Li
   Li47       1.0     0.567472      0.696909      0.002262     Biso  1.000000 Li
   Li48       1.0     0.567706      0.699266      0.752920     Biso  1.000000 Li
   O1         1.0    -0.080638      0.036055      0.059620     Biso  1.000000 O
   O2         1.0     0.226658      0.209628      0.059807     Biso  1.000000 O
   O3         1.0     0.053060      0.343068      0.060141     Biso  1.000000 O
   O4         1.0     0.211779      0.327761      0.307516     Biso  1.000000 O
   O5         1.0     0.043417      0.024927      0.311498     Biso  1.000000 O
   O6         1.0    -0.085856      0.205936      0.309659     Biso  1.000000 O
   O7         1.0     0.240753      0.194116      0.225746     Biso  1.000000 O
   O8         1.0     0.056291     -0.129097      0.226133     Biso  1.000000 O
   O9         1.0     0.383495      0.008637      0.226526     Biso  1.000000 O
   O10        1.0     0.060780      0.014019      0.476733     Biso  1.000000 O
   O11        1.0     0.388520      0.208007      0.476830     Biso  1.000000 O
   O12        1.0     0.255263     -0.117660      0.477178     Biso  1.000000 O
   O13        1.0     0.087974     -0.127571      0.393701     Biso  1.000000 O
   O14        1.0     0.394644      0.046898      0.393861     Biso  1.000000 O
   O15        1.0     0.220447      0.179151      0.393175     Biso  1.000000 O
   O16        1.0     0.389118      0.170361      0.141560     Biso  1.000000 O
   O17        1.0     0.218441     -0.134291      0.143197     Biso  1.000000 O
   O18        1.0     0.082288      0.038710      0.142670     Biso  1.000000 O
   O19        1.0     0.419189      0.035009      0.059013     Biso  1.000000 O
   O20        1.0     0.726315      0.207798      0.059276     Biso  1.000000 O
   O21        1.0     0.552170      0.342425      0.059531     Biso  1.000000 O
   O22        1.0     0.727528      0.339358      0.309957     Biso  1.000000 O
   O23        1.0     0.554542      0.035875      0.310346     Biso  1.000000 O
   O24        1.0     0.418223      0.204092      0.308843     Biso  1.000000 O
   O25        1.0     0.753468      0.202071      0.225918     Biso  1.000000 O
   O26        1.0     0.558257     -0.122958      0.226490     Biso  1.000000 O
   O27        1.0     0.882360      0.005755      0.227468     Biso  1.000000 O
   O28        1.0     0.563754      0.015479      0.478001     Biso  1.000000 O
   O29        1.0     0.890594      0.209957      0.477483     Biso  1.000000 O
   O30        1.0     0.753600     -0.119216      0.477077     Biso  1.000000 O
   O31        1.0     0.583907     -0.115396      0.394433     Biso  1.000000 O
   O32        1.0     0.891268      0.047072      0.392880     Biso  1.000000 O
   O33        1.0     0.723064      0.186045      0.394833     Biso  1.000000 O
   O34        1.0     0.893363      0.175537      0.143191     Biso  1.000000 O
   O35        1.0     0.719197     -0.131752      0.143000     Biso  1.000000 O
   O36        1.0     0.584846      0.040889      0.142885     Biso  1.000000 O
   O37        1.0    -0.080277      0.535184      0.059356     Biso  1.000000 O
   O38        1.0     0.226946      0.708246      0.059726     Biso  1.000000 O
   O39        1.0     0.053385      0.842851      0.059906     Biso  1.000000 O
   O40        1.0     0.227173      0.845109      0.310170     Biso  1.000000 O
   O41        1.0     0.054150      0.534782      0.310624     Biso  1.000000 O
   O42        1.0    -0.077340      0.707528      0.309819     Biso  1.000000 O
   O43        1.0     0.252643      0.700370      0.227128     Biso  1.000000 O
   O44        1.0     0.060048      0.375722      0.226310     Biso  1.000000 O
   O45        1.0     0.389849      0.512014      0.228054     Biso  1.000000 O
   O46        1.0     0.059071      0.515787      0.477389     Biso  1.000000 O
   O47        1.0     0.386474      0.706349      0.478534     Biso  1.000000 O
   O48        1.0     0.251632      0.379099      0.477987     Biso  1.000000 O
   O49        1.0     0.088778      0.373466      0.393854     Biso  1.000000 O
   O50        1.0     0.394389      0.551879      0.397407     Biso  1.000000 O
   O51        1.0     0.222391      0.682301      0.395110     Biso  1.000000 O
   O52        1.0     0.393446      0.675080      0.143483     Biso  1.000000 O
   O53        1.0     0.220370      0.367225      0.143649     Biso  1.000000 O
   O54        1.0     0.086926      0.541742      0.143433     Biso  1.000000 O
   O55        1.0     0.418241      0.535711      0.059473     Biso  1.000000 O
   O56        1.0     0.726959      0.709736      0.059340     Biso  1.000000 O
   O57        1.0     0.553287      0.843124      0.059573     Biso  1.000000 O
   O58        1.0     0.716785      0.827000      0.309946     Biso  1.000000 O
   O59        1.0     0.608663      0.513102      0.294277     Biso  1.000000 O
   O60        1.0     0.417826      0.712114      0.312269     Biso  1.000000 O
   O61        1.0     0.749808      0.699351      0.223890     Biso  1.000000 O
   O62        1.0     0.548562      0.358190      0.218687     Biso  1.000000 O
   O63        1.0     0.882377      0.507190      0.226478     Biso  1.000000 O
   O64        1.0     0.561263      0.513851      0.476878     Biso  1.000000 O
   O65        1.0     0.888006      0.706298      0.477396     Biso  1.000000 O
   O66        1.0     0.752720      0.379996      0.477459     Biso  1.000000 O
   O67        1.0     0.589274      0.374239      0.392488     Biso  1.000000 O
   O68        1.0     0.896193      0.547599      0.393808     Biso  1.000000 O
   O69        1.0     0.722726      0.684557      0.394938     Biso  1.000000 O
   O70        1.0     0.891511      0.672024      0.142456     Biso  1.000000 O
   O71        1.0     0.721010      0.367454      0.141392     Biso  1.000000 O
   O72        1.0     0.585636      0.541316      0.141220     Biso  1.000000 O
   O73        1.0    -0.078715      0.040913      0.560190     Biso  1.000000 O
   O74        1.0     0.228496      0.213628      0.560542     Biso  1.000000 O
   O75        1.0     0.054933      0.348834      0.560822     Biso  1.000000 O
   O76        1.0     0.227924      0.345990      0.810095     Biso  1.000000 O
   O77        1.0     0.054511      0.038534      0.809958     Biso  1.000000 O
   O78        1.0    -0.079839      0.211851      0.810047     Biso  1.000000 O
   O79        1.0     0.253818      0.206198      0.726817     Biso  1.000000 O
   O80        1.0     0.061317     -0.120651      0.726853     Biso  1.000000 O
   O81        1.0     0.387773      0.013347      0.726937     Biso  1.000000 O
   O82        1.0     0.060705      0.010631      0.976508     Biso  1.000000 O
   O83        1.0     0.386870      0.203130      0.976272     Biso  1.000000 O
   O84        1.0     0.252475     -0.124041      0.976300     Biso  1.000000 O
   O85        1.0     0.086396     -0.129190      0.893156     Biso  1.000000 O
   O86        1.0     0.394200      0.043962      0.893190     Biso  1.000000 O
   O87        1.0     0.220662      0.178060      0.893226     Biso  1.000000 O
   O88        1.0     0.394944      0.181017      0.643853     Biso  1.000000 O
   O89        1.0     0.221519     -0.126211      0.643691     Biso  1.000000 O
   O90        1.0     0.087101      0.046741      0.643742     Biso  1.000000 O
   O91        1.0     0.420660      0.041702      0.560570     Biso  1.000000 O
   O92        1.0     0.728417      0.214184      0.560623     Biso  1.000000 O
   O93        1.0     0.554795      0.348135      0.560542     Biso  1.000000 O
   O94        1.0     0.727803      0.345940      0.810126     Biso  1.000000 O
   O95        1.0     0.554551      0.038546      0.809974     Biso  1.000000 O
   O96        1.0     0.420227      0.211940      0.810085     Biso  1.000000 O
   O97        1.0     0.753831      0.206026      0.726778     Biso  1.000000 O
   O98        1.0     0.561266     -0.120708      0.726824     Biso  1.000000 O
   O99        1.0     0.887796      0.013451      0.726923     Biso  1.000000 O
   O100       1.0     0.560491      0.010358      0.976281     Biso  1.000000 O
   O101       1.0     0.887753      0.203521      0.976245     Biso  1.000000 O
   O102       1.0     0.753373     -0.123005      0.976331     Biso  1.000000 O
   O103       1.0     0.586927     -0.129051      0.893124     Biso  1.000000 O
   O104       1.0     0.894299      0.044189      0.893124     Biso  1.000000 O
   O105       1.0     0.720738      0.178394      0.893247     Biso  1.000000 O
   O106       1.0     0.894727      0.180436      0.643645     Biso  1.000000 O
   O107       1.0     0.721762     -0.126855      0.643707     Biso  1.000000 O
   O108       1.0     0.587175      0.046642      0.643729     Biso  1.000000 O
   O109       1.0    -0.079571      0.541170      0.560644     Biso  1.000000 O
   O110       1.0     0.228460      0.715375      0.560578     Biso  1.000000 O
   O111       1.0     0.054409      0.848457      0.560486     Biso  1.000000 O
   O112       1.0     0.227838      0.845859      0.810133     Biso  1.000000 O
   O113       1.0     0.054513      0.538515      0.809945     Biso  1.000000 O
   O114       1.0    -0.079848      0.711815      0.810065     Biso  1.000000 O
   O115       1.0     0.253868      0.706076      0.726770     Biso  1.000000 O
   O116       1.0     0.061282      0.379258      0.726801     Biso  1.000000 O
   O117       1.0     0.387793      0.513492      0.726927     Biso  1.000000 O
   O118       1.0     0.060534      0.510340      0.976468     Biso  1.000000 O
   O119       1.0     0.387580      0.703285      0.976101     Biso  1.000000 O
   O120       1.0     0.252430      0.376150      0.976242     Biso  1.000000 O
   O121       1.0     0.086652      0.371024      0.893060     Biso  1.000000 O
   O122       1.0     0.394258      0.544121      0.893170     Biso  1.000000 O
   O123       1.0     0.220512      0.678124      0.893245     Biso  1.000000 O
   O124       1.0     0.394707      0.680579      0.643638     Biso  1.000000 O
   O125       1.0     0.221653      0.373355      0.643663     Biso  1.000000 O
   O126       1.0     0.087354      0.547050      0.643710     Biso  1.000000 O
   O127       1.0     0.421366      0.540584      0.560333     Biso  1.000000 O
   O128       1.0     0.728015      0.713739      0.560353     Biso  1.000000 O
   O129       1.0     0.555167      0.848443      0.560903     Biso  1.000000 O
   O130       1.0     0.727817      0.845895      0.810092     Biso  1.000000 O
   O131       1.0     0.554594      0.538637      0.809944     Biso  1.000000 O
   O132       1.0     0.420157      0.711890      0.810116     Biso  1.000000 O
   O133       1.0     0.753867      0.706137      0.726774     Biso  1.000000 O
   O134       1.0     0.561402      0.379478      0.726827     Biso  1.000000 O
   O135       1.0     0.887811      0.513322      0.726922     Biso  1.000000 O
   O136       1.0     0.560463      0.510717      0.976483     Biso  1.000000 O
   O137       1.0     0.887250      0.703255      0.976399     Biso  1.000000 O
   O138       1.0     0.752730      0.376557      0.976449     Biso  1.000000 O
   O139       1.0     0.586585      0.370873      0.893212     Biso  1.000000 O
   O140       1.0     0.894185      0.544071      0.893236     Biso  1.000000 O
   O141       1.0     0.720734      0.678265      0.893307     Biso  1.000000 O
   O142       1.0     0.894814      0.680926      0.643725     Biso  1.000000 O
   O143       1.0     0.721703      0.373547      0.643643     Biso  1.000000 O
   O144       1.0     0.587160      0.546517      0.643685     Biso  1.000000 O
   Nb1        1.0    -0.099144     -0.136861      0.028045     Biso  1.000000 Nb
   Nb2        1.0    -0.103534     -0.143581      0.278327     Biso  1.000000 Nb
   Nb3        1.0     0.228942      0.021754      0.193699     Biso  1.000000 Nb
   Nb4        1.0     0.234737      0.035096      0.445327     Biso  1.000000 Nb
   Nb5        1.0     0.070736      0.203404      0.360494     Biso  1.000000 Nb
   Nb6        1.0     0.066635      0.194746      0.111501     Biso  1.000000 Nb
   Nb7        1.0     0.399122     -0.138670      0.027636     Biso  1.000000 Nb
   Nb8        1.0     0.401111     -0.136725      0.278905     Biso  1.000000 Nb
   Nb9        1.0     0.733717      0.029452      0.194541     Biso  1.000000 Nb
   Nb10       1.0     0.738483      0.037174      0.445489     Biso  1.000000 Nb
   Nb11       1.0     0.568578      0.198195      0.362027     Biso  1.000000 Nb
   Nb12       1.0     0.565077      0.193374      0.110808     Biso  1.000000 Nb
   Nb13       1.0    -0.100227      0.360928      0.027808     Biso  1.000000 Nb
   Nb14       1.0    -0.098007      0.363248      0.278181     Biso  1.000000 Nb
   Nb15       1.0     0.235285      0.528779      0.195303     Biso  1.000000 Nb
   Nb16       1.0     0.233045      0.533239      0.446686     Biso  1.000000 Nb
   Nb17       1.0     0.072581      0.701387      0.362223     Biso  1.000000 Nb
   Nb18       1.0     0.064395      0.691771      0.110956     Biso  1.000000 Nb
   Nb19       1.0     0.399691      0.363002      0.027783     Biso  1.000000 Nb
   Nb20       1.0     0.394252      0.346261      0.272948     Biso  1.000000 Nb
   Nb21       1.0     0.729041      0.523768      0.193523     Biso  1.000000 Nb
   Nb22       1.0     0.735029      0.533622      0.445671     Biso  1.000000 Nb
   Nb23       1.0     0.568205      0.708537      0.366803     Biso  1.000000 Nb
   Nb24       1.0     0.566250      0.696248      0.110789     Biso  1.000000 Nb
   Nb25       1.0    -0.099128     -0.132927      0.528592     Biso  1.000000 Nb
   Nb26       1.0    -0.099519     -0.134862      0.778327     Biso  1.000000 Nb
   Nb27       1.0     0.234459      0.032802      0.695199     Biso  1.000000 Nb
   Nb28       1.0     0.233397      0.029849      0.944631     Biso  1.000000 Nb
   Nb29       1.0     0.067320      0.197536      0.861478     Biso  1.000000 Nb
   Nb30       1.0     0.067953      0.200202      0.612004     Biso  1.000000 Nb
   Nb31       1.0     0.402886     -0.131034      0.528914     Biso  1.000000 Nb
   Nb32       1.0     0.400591     -0.134822      0.778375     Biso  1.000000 Nb
   Nb33       1.0     0.734392      0.032692      0.695159     Biso  1.000000 Nb
   Nb34       1.0     0.733186      0.029711      0.944626     Biso  1.000000 Nb
   Nb35       1.0     0.567297      0.197710      0.861538     Biso  1.000000 Nb
   Nb36       1.0     0.567616      0.200088      0.612060     Biso  1.000000 Nb
   Nb37       1.0    -0.098450      0.368079      0.529110     Biso  1.000000 Nb
   Nb38       1.0    -0.099513      0.365131      0.778358     Biso  1.000000 Nb
   Nb39       1.0     0.234372      0.532696      0.695170     Biso  1.000000 Nb
   Nb40       1.0     0.233044      0.529720      0.944603     Biso  1.000000 Nb
   Nb41       1.0     0.067116      0.697582      0.861506     Biso  1.000000 Nb
   Nb42       1.0     0.067966      0.700395      0.611960     Biso  1.000000 Nb
   Nb43       1.0     0.401401      0.367135      0.528716     Biso  1.000000 Nb
   Nb44       1.0     0.400595      0.365173      0.778314     Biso  1.000000 Nb
   Nb45       1.0     0.734660      0.532869      0.695125     Biso  1.000000 Nb
   Nb46       1.0     0.733493      0.530012      0.944783     Biso  1.000000 Nb
   Nb47       1.0     0.567337      0.697420      0.861501     Biso  1.000000 Nb
   Nb48       1.0     0.567827      0.700123      0.612076     Biso  1.000000 Nb
   N1         1.0     0.506595      0.513185      0.323125     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_I7


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.002268      0.002260      0.145289     Biso  1.000000 Li
   Li2        1.0     0.002918      0.002156      0.392753     Biso  1.000000 Li
   Li3        1.0     0.338812      0.177309      0.302819     Biso  1.000000 Li
   Li4        1.0     0.328574      0.171459      0.057342     Biso  1.000000 Li
   Li5        1.0     0.155838      0.324961      0.474183     Biso  1.000000 Li
   Li6        1.0     0.197862      0.356305      0.227109     Biso  1.000000 Li
   Li7        1.0     0.500494      0.002720      0.161719     Biso  1.000000 Li
   Li8        1.0     0.504446      0.001110      0.363011     Biso  1.000000 Li
   Li9        1.0     0.830927      0.166967      0.306891     Biso  1.000000 Li
   Li10       1.0     0.842375      0.172827      0.058009     Biso  1.000000 Li
   Li11       1.0     0.666996      0.347969      0.474059     Biso  1.000000 Li
   Li12       1.0     0.643674      0.344677      0.227140     Biso  1.000000 Li
   Li13       1.0     0.001513      0.498845      0.144382     Biso  1.000000 Li
   Li14       1.0    -0.007104      0.498744      0.392413     Biso  1.000000 Li
   Li15       1.0     0.337575      0.676530      0.309534     Biso  1.000000 Li
   Li16       1.0     0.327942      0.658762      0.057709     Biso  1.000000 Li
   Li17       1.0     0.163941      0.832129      0.476409     Biso  1.000000 Li
   Li18       1.0     0.168699      0.837647      0.227198     Biso  1.000000 Li
   Li19       1.0     0.502771      0.503692      0.160598     Biso  1.000000 Li
   Li20       1.0     0.505019      0.510085      0.392002     Biso  1.000000 Li
   Li21       1.0     0.834302      0.668134      0.307163     Biso  1.000000 Li
   Li22       1.0     0.833957      0.669580      0.055215     Biso  1.000000 Li
   Li23       1.0     0.675339      0.833926      0.474650     Biso  1.000000 Li
   Li24       1.0     0.657372      0.797568      0.229023     Biso  1.000000 Li
   Li25       1.0     0.000642     -0.001555      0.640097     Biso  1.000000 Li
   Li26       1.0     0.000555     -0.003804      0.889604     Biso  1.000000 Li
   Li27       1.0     0.335469      0.162975      0.802832     Biso  1.000000 Li
   Li28       1.0     0.326741      0.157150      0.555911     Biso  1.000000 Li
   Li29       1.0     0.165868      0.333366      0.974792     Biso  1.000000 Li
   Li30       1.0     0.167207      0.330780      0.718084     Biso  1.000000 Li
   Li31       1.0     0.497012     -0.002191      0.637908     Biso  1.000000 Li
   Li32       1.0     0.499718     -0.000579      0.852554     Biso  1.000000 Li
   Li33       1.0     0.828145      0.163340      0.804265     Biso  1.000000 Li
   Li34       1.0     0.838228      0.168882      0.557462     Biso  1.000000 Li
   Li35       1.0     0.667263      0.338535      0.974823     Biso  1.000000 Li
   Li36       1.0     0.666040      0.332917      0.723779     Biso  1.000000 Li
   Li37       1.0     0.001011      0.497656      0.637003     Biso  1.000000 Li
   Li38       1.0    -0.005490      0.496395      0.888768     Biso  1.000000 Li
   Li39       1.0     0.334430      0.668283      0.804083     Biso  1.000000 Li
   Li40       1.0     0.329629      0.664194      0.557938     Biso  1.000000 Li
   Li41       1.0     0.158708      0.828511      0.973380     Biso  1.000000 Li
   Li42       1.0     0.166482      0.832660      0.723405     Biso  1.000000 Li
   Li43       1.0     0.496338      0.497910      0.640438     Biso  1.000000 Li
   Li44       1.0     0.502867      0.504545      0.889738     Biso  1.000000 Li
   Li45       1.0     0.831983      0.665503      0.805961     Biso  1.000000 Li
   Li46       1.0     0.828827      0.657000      0.554353     Biso  1.000000 Li
   Li47       1.0     0.671786      0.831387      0.974232     Biso  1.000000 Li
   Li48       1.0     0.664013      0.826768      0.721907     Biso  1.000000 Li
   O1         1.0     0.020344      0.174451      0.030641     Biso  1.000000 O
   O2         1.0     0.325742      0.348013      0.031146     Biso  1.000000 O
   O3         1.0     0.151549      0.478168      0.030810     Biso  1.000000 O
   O4         1.0     0.312339      0.493195      0.282830     Biso  1.000000 O
   O5         1.0     0.156898      0.177780      0.282098     Biso  1.000000 O
   O6         1.0     0.008707      0.342012      0.282983     Biso  1.000000 O
   O7         1.0     0.344904      0.334189      0.195307     Biso  1.000000 O
   O8         1.0     0.158179      0.011511      0.197865     Biso  1.000000 O
   O9         1.0     0.486307      0.147787      0.200382     Biso  1.000000 O
   O10        1.0     0.165263      0.144738      0.450665     Biso  1.000000 O
   O11        1.0     0.491058      0.347571      0.448686     Biso  1.000000 O
   O12        1.0     0.380428      0.041950      0.449858     Biso  1.000000 O
   O13        1.0     0.184725      0.005859      0.368537     Biso  1.000000 O
   O14        1.0     0.486318      0.183795      0.365013     Biso  1.000000 O
   O15        1.0     0.326422      0.326831      0.364861     Biso  1.000000 O
   O16        1.0     0.496094      0.313669      0.114522     Biso  1.000000 O
   O17        1.0     0.332318     -0.000309      0.111240     Biso  1.000000 O
   O18        1.0     0.187341      0.175574      0.112488     Biso  1.000000 O
   O19        1.0     0.519128      0.171065      0.030200     Biso  1.000000 O
   O20        1.0     0.827184      0.347095      0.031606     Biso  1.000000 O
   O21        1.0     0.653433      0.481913      0.030451     Biso  1.000000 O
   O22        1.0     0.831503      0.486126      0.282862     Biso  1.000000 O
   O23        1.0     0.655754      0.170470      0.285949     Biso  1.000000 O
   O24        1.0     0.526350      0.341445      0.282818     Biso  1.000000 O
   O25        1.0     0.851661      0.342202      0.197351     Biso  1.000000 O
   O26        1.0     0.662510      0.017553      0.200075     Biso  1.000000 O
   O27        1.0     0.990050      0.152896      0.199230     Biso  1.000000 O
   O28        1.0     0.646896      0.162915      0.451208     Biso  1.000000 O
   O29        1.0     0.978730      0.338003      0.451800     Biso  1.000000 O
   O30        1.0     0.856225      0.018596      0.451986     Biso  1.000000 O
   O31        1.0     0.692453      0.008680      0.366896     Biso  1.000000 O
   O32        1.0     0.001159      0.181376      0.367522     Biso  1.000000 O
   O33        1.0     0.818935      0.314519      0.367003     Biso  1.000000 O
   O34        1.0     0.988658      0.310237      0.113866     Biso  1.000000 O
   O35        1.0     0.818655      0.006829      0.115003     Biso  1.000000 O
   O36        1.0     0.668962      0.169843      0.112142     Biso  1.000000 O
   O37        1.0     0.019844      0.674504      0.029224     Biso  1.000000 O
   O38        1.0     0.333068      0.851981      0.029690     Biso  1.000000 O
   O39        1.0     0.154597      0.982380      0.030400     Biso  1.000000 O
   O40        1.0     0.329947      0.982505      0.285424     Biso  1.000000 O
   O41        1.0     0.152382      0.674771      0.283394     Biso  1.000000 O
   O42        1.0     0.023199      0.850753      0.283445     Biso  1.000000 O
   O43        1.0     0.351851      0.842998      0.200011     Biso  1.000000 O
   O44        1.0     0.159175      0.511021      0.199032     Biso  1.000000 O
   O45        1.0     0.492469      0.665160      0.191490     Biso  1.000000 O
   O46        1.0     0.160107      0.650299      0.451403     Biso  1.000000 O
   O47        1.0     0.476206      0.800931      0.461517     Biso  1.000000 O
   O48        1.0     0.343230      0.498561      0.450488     Biso  1.000000 O
   O49        1.0     0.177689      0.503705      0.369445     Biso  1.000000 O
   O50        1.0     0.490149      0.680896      0.369124     Biso  1.000000 O
   O51        1.0     0.315958      0.810844      0.368078     Biso  1.000000 O
   O52        1.0     0.498549      0.834837      0.111226     Biso  1.000000 O
   O53        1.0     0.317122      0.510576      0.113525     Biso  1.000000 O
   O54        1.0     0.184364      0.680347      0.112847     Biso  1.000000 O
   O55        1.0     0.518928      0.673552      0.032091     Biso  1.000000 O
   O56        1.0     0.826125      0.848936      0.030443     Biso  1.000000 O
   O57        1.0     0.650783      0.983665      0.030218     Biso  1.000000 O
   O58        1.0     0.833627      0.990680      0.284561     Biso  1.000000 O
   O59        1.0     0.671475      0.692512      0.285423     Biso  1.000000 O
   O60        1.0     0.519498      0.852109      0.286475     Biso  1.000000 O
   O61        1.0     0.855017      0.846342      0.199620     Biso  1.000000 O
   O62        1.0     0.672090      0.516052      0.194945     Biso  1.000000 O
   O63        1.0     0.995868      0.651542      0.198618     Biso  1.000000 O
   O64        1.0     0.659903      0.647551      0.451948     Biso  1.000000 O
   O65        1.0     0.989844      0.839605      0.451062     Biso  1.000000 O
   O66        1.0     0.853881      0.517972      0.451182     Biso  1.000000 O
   O67        1.0     0.687364      0.516236      0.367400     Biso  1.000000 O
   O68        1.0     0.992635      0.679157      0.367127     Biso  1.000000 O
   O69        1.0     0.826933      0.821552      0.370517     Biso  1.000000 O
   O70        1.0    -0.006142      0.821056      0.113491     Biso  1.000000 O
   O71        1.0     0.831132      0.514320      0.113488     Biso  1.000000 O
   O72        1.0     0.690968      0.679692      0.114378     Biso  1.000000 O
   O73        1.0     0.022429      0.171874      0.533868     Biso  1.000000 O
   O74        1.0     0.327235      0.340964      0.534454     Biso  1.000000 O
   O75        1.0     0.153401      0.478439      0.533959     Biso  1.000000 O
   O76        1.0     0.326320      0.481794      0.781823     Biso  1.000000 O
   O77        1.0     0.153451      0.169688      0.781876     Biso  1.000000 O
   O78        1.0     0.015915      0.343718      0.782224     Biso  1.000000 O
   O79        1.0     0.353489      0.337604      0.699570     Biso  1.000000 O
   O80        1.0     0.163039      0.013375      0.700316     Biso  1.000000 O
   O81        1.0     0.489144      0.147503      0.699140     Biso  1.000000 O
   O82        1.0     0.158215      0.147547      0.946977     Biso  1.000000 O
   O83        1.0     0.485282      0.336445      0.948712     Biso  1.000000 O
   O84        1.0     0.338654      0.007376      0.945226     Biso  1.000000 O
   O85        1.0     0.184189      0.005769      0.864194     Biso  1.000000 O
   O86        1.0     0.492213      0.181595      0.864114     Biso  1.000000 O
   O87        1.0     0.320716      0.317368      0.864794     Biso  1.000000 O
   O88        1.0     0.495068      0.315962      0.617771     Biso  1.000000 O
   O89        1.0     0.315848      0.004393      0.616825     Biso  1.000000 O
   O90        1.0     0.185250      0.179365      0.617546     Biso  1.000000 O
   O91        1.0     0.514395      0.159035      0.538863     Biso  1.000000 O
   O92        1.0     0.826124      0.346455      0.534580     Biso  1.000000 O
   O93        1.0     0.647880      0.472430      0.532824     Biso  1.000000 O
   O94        1.0     0.826275      0.479503      0.781673     Biso  1.000000 O
   O95        1.0     0.647200      0.168197      0.783645     Biso  1.000000 O
   O96        1.0     0.519512      0.348109      0.781987     Biso  1.000000 O
   O97        1.0     0.850942      0.336445      0.700063     Biso  1.000000 O
   O98        1.0     0.662077      0.009726      0.699838     Biso  1.000000 O
   O99        1.0     0.987142      0.145965      0.699650     Biso  1.000000 O
   O100       1.0     0.667561      0.160745      0.945388     Biso  1.000000 O
   O101       1.0     0.987306      0.340936      0.947071     Biso  1.000000 O
   O102       1.0     0.850336      0.014102      0.948025     Biso  1.000000 O
   O103       1.0     0.688410      0.006129      0.864094     Biso  1.000000 O
   O104       1.0     0.996374      0.179808      0.864739     Biso  1.000000 O
   O105       1.0     0.820119      0.314259      0.863825     Biso  1.000000 O
   O106       1.0     0.993644      0.310325      0.616731     Biso  1.000000 O
   O107       1.0     0.821928      0.002547      0.617918     Biso  1.000000 O
   O108       1.0     0.688256      0.178464      0.617529     Biso  1.000000 O
   O109       1.0     0.017005      0.668279      0.534637     Biso  1.000000 O
   O110       1.0     0.322400      0.842854      0.534243     Biso  1.000000 O
   O111       1.0     0.150742      0.976396      0.532909     Biso  1.000000 O
   O112       1.0     0.330882      0.977212      0.783639     Biso  1.000000 O
   O113       1.0     0.152330      0.669876      0.782479     Biso  1.000000 O
   O114       1.0     0.020780      0.844916      0.781889     Biso  1.000000 O
   O115       1.0     0.351191      0.838161      0.699248     Biso  1.000000 O
   O116       1.0     0.159201      0.511316      0.699259     Biso  1.000000 O
   O117       1.0     0.483216      0.645083      0.698946     Biso  1.000000 O
   O118       1.0     0.162668      0.648704      0.948115     Biso  1.000000 O
   O119       1.0     0.492046      0.829417      0.945467     Biso  1.000000 O
   O120       1.0     0.352924      0.511522      0.947578     Biso  1.000000 O
   O121       1.0     0.182974      0.500812      0.864528     Biso  1.000000 O
   O122       1.0     0.493925      0.677720      0.864241     Biso  1.000000 O
   O123       1.0     0.318154      0.810635      0.864280     Biso  1.000000 O
   O124       1.0     0.496284      0.814541      0.616766     Biso  1.000000 O
   O125       1.0     0.318444      0.504439      0.616618     Biso  1.000000 O
   O126       1.0     0.187378      0.681150      0.616417     Biso  1.000000 O
   O127       1.0     0.517714      0.665681      0.536588     Biso  1.000000 O
   O128       1.0     0.826404      0.840689      0.534131     Biso  1.000000 O
   O129       1.0     0.666049      0.980681      0.534212     Biso  1.000000 O
   O130       1.0     0.828397      0.980353      0.782431     Biso  1.000000 O
   O131       1.0     0.652333      0.673761      0.781316     Biso  1.000000 O
   O132       1.0     0.519903      0.850437      0.783874     Biso  1.000000 O
   O133       1.0     0.853264      0.835694      0.699595     Biso  1.000000 O
   O134       1.0     0.661457      0.513921      0.700146     Biso  1.000000 O
   O135       1.0     0.987949      0.646104      0.699737     Biso  1.000000 O
   O136       1.0     0.659531      0.645114      0.948408     Biso  1.000000 O
   O137       1.0     0.984154      0.839989      0.948031     Biso  1.000000 O
   O138       1.0     0.852969      0.513139      0.948085     Biso  1.000000 O
   O139       1.0     0.685280      0.507406      0.865083     Biso  1.000000 O
   O140       1.0     0.992588      0.677585      0.865374     Biso  1.000000 O
   O141       1.0     0.821613      0.813132      0.864964     Biso  1.000000 O
   O142       1.0     0.991684      0.813374      0.617527     Biso  1.000000 O
   O143       1.0     0.818333      0.502673      0.616840     Biso  1.000000 O
   O144       1.0     0.683658      0.675706      0.617752     Biso  1.000000 O
   Nb1        1.0     0.006824      0.007253     -0.002047     Biso  1.000000 Nb
   Nb2        1.0    -0.000283      0.003187      0.252886     Biso  1.000000 Nb
   Nb3        1.0     0.331926      0.170280      0.168685     Biso  1.000000 Nb
   Nb4        1.0     0.335173      0.191841      0.411629     Biso  1.000000 Nb
   Nb5        1.0     0.184338      0.362014      0.326421     Biso  1.000000 Nb
   Nb6        1.0     0.167474      0.333676      0.084994     Biso  1.000000 Nb
   Nb7        1.0     0.499027     -0.003444      0.976061     Biso  1.000000 Nb
   Nb8        1.0     0.503341      0.003698      0.253970     Biso  1.000000 Nb
   Nb9        1.0     0.837366      0.169430      0.169430     Biso  1.000000 Nb
   Nb10       1.0     0.845147      0.171841      0.404875     Biso  1.000000 Nb
   Nb11       1.0     0.650424      0.344058      0.329551     Biso  1.000000 Nb
   Nb12       1.0     0.671165      0.356053      0.081943     Biso  1.000000 Nb
   Nb13       1.0    -0.001825      0.491908     -0.002205     Biso  1.000000 Nb
   Nb14       1.0     0.000920      0.502968      0.251571     Biso  1.000000 Nb
   Nb15       1.0     0.331000      0.668258      0.168608     Biso  1.000000 Nb
   Nb16       1.0     0.329992      0.659424      0.419132     Biso  1.000000 Nb
   Nb17       1.0     0.164258      0.833819      0.336529     Biso  1.000000 Nb
   Nb18       1.0     0.149205      0.819344      0.080477     Biso  1.000000 Nb
   Nb19       1.0     0.492600      0.502730      0.998192     Biso  1.000000 Nb
   Nb20       1.0     0.501902      0.004836      0.071971     Biso  1.000000 Nb
   Nb21       1.0     0.838076      0.670770      0.170221     Biso  1.000000 Nb
   Nb22       1.0     0.831066      0.668538      0.417912     Biso  1.000000 Nb
   Nb23       1.0     0.667144      0.813841      0.332026     Biso  1.000000 Nb
   Nb24       1.0     0.680811      0.831166      0.082381     Biso  1.000000 Nb
   Nb25       1.0    -0.010469     -0.003222      0.498054     Biso  1.000000 Nb
   Nb26       1.0    -0.011297     -0.012153      0.745632     Biso  1.000000 Nb
   Nb27       1.0     0.332965      0.161900      0.665018     Biso  1.000000 Nb
   Nb28       1.0     0.334374      0.178591      0.911819     Biso  1.000000 Nb
   Nb29       1.0     0.166042      0.325262      0.825006     Biso  1.000000 Nb
   Nb30       1.0     0.166683      0.330644      0.582825     Biso  1.000000 Nb
   Nb31       1.0     0.504131     -0.016774      0.502004     Biso  1.000000 Nb
   Nb32       1.0     0.500376     -0.001672      0.746594     Biso  1.000000 Nb
   Nb33       1.0     0.832790      0.166857      0.666099     Biso  1.000000 Nb
   Nb34       1.0     0.842505      0.165393      0.911248     Biso  1.000000 Nb
   Nb35       1.0     0.668738      0.337587      0.831594     Biso  1.000000 Nb
   Nb36       1.0     0.654595      0.319614      0.580790     Biso  1.000000 Nb
   Nb37       1.0    -0.001766      0.491448      0.498894     Biso  1.000000 Nb
   Nb38       1.0     0.001302      0.501975      0.748294     Biso  1.000000 Nb
   Nb39       1.0     0.329219      0.665537      0.664472     Biso  1.000000 Nb
   Nb40       1.0     0.317478      0.651647      0.910220     Biso  1.000000 Nb
   Nb41       1.0     0.161618      0.832652      0.831992     Biso  1.000000 Nb
   Nb42       1.0     0.159052      0.831617      0.580391     Biso  1.000000 Nb
   Nb43       1.0     0.494168      0.498144      0.500839     Biso  1.000000 Nb
   Nb44       1.0     0.499899      0.498623      0.746850     Biso  1.000000 Nb
   Nb45       1.0     0.833481      0.654527      0.662716     Biso  1.000000 Nb
   Nb46       1.0     0.832805      0.665867      0.915944     Biso  1.000000 Nb
   Nb47       1.0     0.667176      0.828149      0.831656     Biso  1.000000 Nb
   Nb48       1.0     0.670001      0.831576      0.584699     Biso  1.000000 Nb
   N1         1.0     0.513137      0.037890      0.432014     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_Q1


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.988034      0.992297      0.148217     Biso  1.000000 Li
   Li2        1.0     0.982670      0.991380      0.398254     Biso  1.000000 Li
   Li3        1.0     0.319868      0.157689      0.314123     Biso  1.000000 Li
   Li4        1.0     0.322254      0.159993      0.065011     Biso  1.000000 Li
   Li5        1.0     0.151630      0.324736      0.482612     Biso  1.000000 Li
   Li6        1.0     0.154062      0.324478      0.231587     Biso  1.000000 Li
   Li7        1.0     0.487965      0.992307      0.148410     Biso  1.000000 Li
   Li8        1.0     0.485631      0.989921      0.398113     Biso  1.000000 Li
   Li9        1.0     0.820242      0.158312      0.315268     Biso  1.000000 Li
   Li10       1.0     0.822213      0.159898      0.064972     Biso  1.000000 Li
   Li11       1.0     0.672270      0.328731      0.484412     Biso  1.000000 Li
   Li12       1.0     0.653401      0.324774      0.231899     Biso  1.000000 Li
   Li13       1.0     0.988301      0.492534      0.148073     Biso  1.000000 Li
   Li14       1.0     0.986343      0.491068      0.399256     Biso  1.000000 Li
   Li15       1.0     0.321541      0.656886      0.314757     Biso  1.000000 Li
   Li16       1.0     0.322044      0.659872      0.065064     Biso  1.000000 Li
   Li17       1.0     0.153804      0.823250      0.481753     Biso  1.000000 Li
   Li18       1.0     0.154717      0.825019      0.231048     Biso  1.000000 Li
   Li19       1.0     0.488010      0.492453      0.148230     Biso  1.000000 Li
   Li20       1.0     0.481457      0.489198      0.393758     Biso  1.000000 Li
   Li21       1.0     0.818844      0.657316      0.315280     Biso  1.000000 Li
   Li22       1.0     0.822265      0.660021      0.065004     Biso  1.000000 Li
   Li23       1.0     0.657214      0.828967      0.483136     Biso  1.000000 Li
   Li24       1.0     0.653898      0.824960      0.231644     Biso  1.000000 Li
   Li25       1.0     0.989025      0.994978      0.649280     Biso  1.000000 Li
   Li26       1.0     0.989734      0.995039      0.898674     Biso  1.000000 Li
   Li27       1.0     0.323504      0.162422      0.815378     Biso  1.000000 Li
   Li28       1.0     0.325024      0.167104      0.565397     Biso  1.000000 Li
   Li29       1.0     0.155822      0.327526      0.981856     Biso  1.000000 Li
   Li30       1.0     0.157344      0.330195      0.732331     Biso  1.000000 Li
   Li31       1.0     0.489411      0.995338      0.648901     Biso  1.000000 Li
   Li32       1.0     0.489919      0.995209      0.898626     Biso  1.000000 Li
   Li33       1.0     0.823205      0.162243      0.815338     Biso  1.000000 Li
   Li34       1.0     0.822071      0.161653      0.565132     Biso  1.000000 Li
   Li35       1.0     0.655783      0.327405      0.981827     Biso  1.000000 Li
   Li36       1.0     0.656520      0.330043      0.732412     Biso  1.000000 Li
   Li37       1.0     0.990391      0.497378      0.649135     Biso  1.000000 Li
   Li38       1.0     0.989892      0.495263      0.898677     Biso  1.000000 Li
   Li39       1.0     0.323319      0.662400      0.815387     Biso  1.000000 Li
   Li40       1.0     0.323020      0.660726      0.566451     Biso  1.000000 Li
   Li41       1.0     0.155794      0.827463      0.981823     Biso  1.000000 Li
   Li42       1.0     0.156720      0.829617      0.732280     Biso  1.000000 Li
   Li43       1.0     0.489230      0.495981      0.648712     Biso  1.000000 Li
   Li44       1.0     0.489818      0.495108      0.898701     Biso  1.000000 Li
   Li45       1.0     0.823381      0.662775      0.815473     Biso  1.000000 Li
   Li46       1.0     0.821235      0.661257      0.565447     Biso  1.000000 Li
   Li47       1.0     0.655895      0.827526      0.981824     Biso  1.000000 Li
   Li48       1.0     0.657380      0.830410      0.732226     Biso  1.000000 Li
   O1         1.0     0.008595      0.166937      0.038238     Biso  1.000000 O
   O2         1.0     0.316051      0.340168      0.038328     Biso  1.000000 O
   O3         1.0     0.142427      0.473976      0.038346     Biso  1.000000 O
   O4         1.0     0.313746      0.470857      0.288216     Biso  1.000000 O
   O5         1.0     0.139478      0.163441      0.287724     Biso  1.000000 O
   O6         1.0     0.006023      0.337303      0.287749     Biso  1.000000 O
   O7         1.0     0.340448      0.331680      0.204635     Biso  1.000000 O
   O8         1.0     0.147895      0.004983      0.204724     Biso  1.000000 O
   O9         1.0     0.474500      0.138967      0.204830     Biso  1.000000 O
   O10        1.0     0.137524      0.137475      0.451872     Biso  1.000000 O
   O11        1.0     0.339850      0.991941      0.451734     Biso  1.000000 O
   O12        1.0     0.169055      0.992692      0.370890     Biso  1.000000 O
   O13        1.0     0.478078      0.167528      0.370336     Biso  1.000000 O
   O14        1.0     0.303159      0.299179      0.370332     Biso  1.000000 O
   O15        1.0     0.482008      0.306529      0.121574     Biso  1.000000 O
   O16        1.0     0.308830      0.999407      0.121465     Biso  1.000000 O
   O17        1.0     0.174528      0.172464      0.121470     Biso  1.000000 O
   O18        1.0     0.508578      0.166961      0.038223     Biso  1.000000 O
   O19        1.0     0.815982      0.340092      0.038310     Biso  1.000000 O
   O20        1.0     0.642473      0.474065      0.038345     Biso  1.000000 O
   O21        1.0     0.814213      0.471762      0.288328     Biso  1.000000 O
   O22        1.0     0.641097      0.164946      0.288098     Biso  1.000000 O
   O23        1.0     0.507243      0.338416      0.287950     Biso  1.000000 O
   O24        1.0     0.840401      0.331988      0.204631     Biso  1.000000 O
   O25        1.0     0.648146      0.005281      0.204741     Biso  1.000000 O
   O26        1.0     0.974191      0.138603      0.204710     Biso  1.000000 O
   O27        1.0     0.646162      0.139137      0.455287     Biso  1.000000 O
   O28        1.0     0.972209      0.331711      0.455741     Biso  1.000000 O
   O29        1.0     0.838219      0.005339      0.455231     Biso  1.000000 O
   O30        1.0     0.671731      0.996912      0.371810     Biso  1.000000 O
   O31        1.0     0.976929      0.170716      0.371058     Biso  1.000000 O
   O32        1.0     0.805929      0.305495      0.371915     Biso  1.000000 O
   O33        1.0     0.982034      0.306612      0.121563     Biso  1.000000 O
   O34        1.0     0.808702      0.999522      0.121428     Biso  1.000000 O
   O35        1.0     0.674409      0.172478      0.121477     Biso  1.000000 O
   O36        1.0     0.008595      0.666931      0.038227     Biso  1.000000 O
   O37        1.0     0.316044      0.840128      0.038277     Biso  1.000000 O
   O38        1.0     0.142545      0.974057      0.038344     Biso  1.000000 O
   O39        1.0     0.313962      0.971084      0.288046     Biso  1.000000 O
   O40        1.0     0.140996      0.663505      0.287827     Biso  1.000000 O
   O41        1.0     0.006055      0.836537      0.287933     Biso  1.000000 O
   O42        1.0     0.340954      0.831938      0.204676     Biso  1.000000 O
   O43        1.0     0.148125      0.504925      0.204686     Biso  1.000000 O
   O44        1.0     0.474727      0.639044      0.204731     Biso  1.000000 O
   O45        1.0     0.148911      0.637475      0.455017     Biso  1.000000 O
   O46        1.0     0.476237      0.826239      0.455079     Biso  1.000000 O
   O47        1.0     0.340454      0.500019      0.454592     Biso  1.000000 O
   O48        1.0     0.172753      0.495874      0.371812     Biso  1.000000 O
   O49        1.0     0.479549      0.670011      0.370789     Biso  1.000000 O
   O50        1.0     0.306243      0.801783      0.371340     Biso  1.000000 O
   O51        1.0     0.482159      0.806653      0.121566     Biso  1.000000 O
   O52        1.0     0.308861      0.499468      0.121410     Biso  1.000000 O
   O53        1.0     0.174734      0.672636      0.121459     Biso  1.000000 O
   O54        1.0     0.508545      0.666957      0.038243     Biso  1.000000 O
   O55        1.0     0.816065      0.840195      0.038311     Biso  1.000000 O
   O56        1.0     0.642505      0.974046      0.038316     Biso  1.000000 O
   O57        1.0     0.813717      0.971483      0.288211     Biso  1.000000 O
   O58        1.0     0.640281      0.664247      0.288089     Biso  1.000000 O
   O59        1.0     0.507074      0.838050      0.288008     Biso  1.000000 O
   O60        1.0     0.840244      0.831761      0.204544     Biso  1.000000 O
   O61        1.0     0.648104      0.505020      0.204699     Biso  1.000000 O
   O62        1.0     0.974730      0.639116      0.204743     Biso  1.000000 O
   O63        1.0     0.651985      0.647595      0.456272     Biso  1.000000 O
   O64        1.0     0.975594      0.832882      0.454753     Biso  1.000000 O
   O65        1.0     0.841634      0.508011      0.454877     Biso  1.000000 O
   O66        1.0     0.671743      0.497783      0.371632     Biso  1.000000 O
   O67        1.0     0.979954      0.669661      0.371348     Biso  1.000000 O
   O68        1.0     0.806920      0.804837      0.371120     Biso  1.000000 O
   O69        1.0     0.982108      0.806555      0.121560     Biso  1.000000 O
   O70        1.0     0.808873      0.499416      0.121435     Biso  1.000000 O
   O71        1.0     0.674572      0.672483      0.121431     Biso  1.000000 O
   O72        1.0     0.009369      0.168223      0.538613     Biso  1.000000 O
   O73        1.0     0.311202      0.357095      0.542510     Biso  1.000000 O
   O74        1.0     0.138736      0.478311      0.540465     Biso  1.000000 O
   O75        1.0     0.316920      0.476195      0.788591     Biso  1.000000 O
   O76        1.0     0.143913      0.169323      0.788689     Biso  1.000000 O
   O77        1.0     0.009437      0.342686      0.788827     Biso  1.000000 O
   O78        1.0     0.343391      0.336296      0.705175     Biso  1.000000 O
   O79        1.0     0.150677      0.009163      0.705567     Biso  1.000000 O
   O80        1.0     0.477265      0.144282      0.705432     Biso  1.000000 O
   O81        1.0     0.149648      0.141691      0.955093     Biso  1.000000 O
   O82        1.0     0.476539      0.334589      0.954986     Biso  1.000000 O
   O83        1.0     0.342262      0.007676      0.955028     Biso  1.000000 O
   O84        1.0     0.176079      0.002307      0.871795     Biso  1.000000 O
   O85        1.0     0.483411      0.175189      0.871862     Biso  1.000000 O
   O86        1.0     0.310125      0.309383      0.871955     Biso  1.000000 O
   O87        1.0     0.482285      0.309575      0.621427     Biso  1.000000 O
   O88        1.0     0.309220      0.002626      0.621962     Biso  1.000000 O
   O89        1.0     0.173516      0.174389      0.622885     Biso  1.000000 O
   O90        1.0     0.512659      0.154994      0.542808     Biso  1.000000 O
   O91        1.0     0.814811      0.341570      0.538445     Biso  1.000000 O
   O92        1.0     0.640568      0.471262      0.538206     Biso  1.000000 O
   O93        1.0     0.816752      0.477057      0.788898     Biso  1.000000 O
   O94        1.0     0.643859      0.169613      0.788671     Biso  1.000000 O
   O95        1.0     0.509584      0.342562      0.788652     Biso  1.000000 O
   O96        1.0     0.842425      0.336145      0.706042     Biso  1.000000 O
   O97        1.0     0.650317      0.009488      0.705459     Biso  1.000000 O
   O98        1.0     0.977572      0.143865      0.705595     Biso  1.000000 O
   O99        1.0     0.649656      0.141585      0.955068     Biso  1.000000 O
   O100       1.0     0.976552      0.334528      0.954969     Biso  1.000000 O
   O101       1.0     0.842287      0.007660      0.955033     Biso  1.000000 O
   O102       1.0     0.676182      0.002095      0.871737     Biso  1.000000 O
   O103       1.0     0.983536      0.175112      0.871848     Biso  1.000000 O
   O104       1.0     0.810039      0.309240      0.871975     Biso  1.000000 O
   O105       1.0     0.978182      0.310077      0.622157     Biso  1.000000 O
   O106       1.0     0.810137      0.002534      0.622223     Biso  1.000000 O
   O107       1.0     0.675313      0.175077      0.623097     Biso  1.000000 O
   O108       1.0     0.007326      0.670215      0.538204     Biso  1.000000 O
   O109       1.0     0.313217      0.837163      0.538128     Biso  1.000000 O
   O110       1.0     0.146105      0.979537      0.537773     Biso  1.000000 O
   O111       1.0     0.317359      0.976591      0.788789     Biso  1.000000 O
   O112       1.0     0.143899      0.669603      0.788735     Biso  1.000000 O
   O113       1.0     0.009619      0.842530      0.788684     Biso  1.000000 O
   O114       1.0     0.343023      0.837864      0.705319     Biso  1.000000 O
   O115       1.0     0.149846      0.510207      0.705826     Biso  1.000000 O
   O116       1.0     0.477182      0.644645      0.705794     Biso  1.000000 O
   O117       1.0     0.149644      0.641549      0.955094     Biso  1.000000 O
   O118       1.0     0.476674      0.834588      0.954973     Biso  1.000000 O
   O119       1.0     0.342262      0.507677      0.955052     Biso  1.000000 O
   O120       1.0     0.176163      0.502172      0.871779     Biso  1.000000 O
   O121       1.0     0.483442      0.675074      0.871842     Biso  1.000000 O
   O122       1.0     0.310074      0.809241      0.871990     Biso  1.000000 O
   O123       1.0     0.483438      0.809143      0.622077     Biso  1.000000 O
   O124       1.0     0.306538      0.502278      0.624005     Biso  1.000000 O
   O125       1.0     0.176160      0.678098      0.622462     Biso  1.000000 O
   O126       1.0     0.510509      0.667957      0.538938     Biso  1.000000 O
   O127       1.0     0.818157      0.841841      0.538874     Biso  1.000000 O
   O128       1.0     0.642797      0.970703      0.537720     Biso  1.000000 O
   O129       1.0     0.817006      0.976182      0.788642     Biso  1.000000 O
   O130       1.0     0.643784      0.669115      0.788649     Biso  1.000000 O
   O131       1.0     0.509555      0.842574      0.788709     Biso  1.000000 O
   O132       1.0     0.843384      0.836681      0.705145     Biso  1.000000 O
   O133       1.0     0.650153      0.509727      0.705201     Biso  1.000000 O
   O134       1.0     0.976377      0.643420      0.705503     Biso  1.000000 O
   O135       1.0     0.649719      0.641654      0.955121     Biso  1.000000 O
   O136       1.0     0.976571      0.834608      0.954980     Biso  1.000000 O
   O137       1.0     0.842251      0.507592      0.955049     Biso  1.000000 O
   O138       1.0     0.675963      0.502080      0.871876     Biso  1.000000 O
   O139       1.0     0.983642      0.675420      0.871894     Biso  1.000000 O
   O140       1.0     0.809977      0.809117      0.871933     Biso  1.000000 O
   O141       1.0     0.983276      0.809930      0.621795     Biso  1.000000 O
   O142       1.0     0.810946      0.502487      0.622259     Biso  1.000000 O
   O143       1.0     0.676044      0.674850      0.621721     Biso  1.000000 O
   O144       1.0     0.412998      0.254578      0.486128     Biso  1.000000 O
   Nb1        1.0     0.989027      0.993494      0.006861     Biso  1.000000 Nb
   Nb2        1.0     0.986528      0.989939      0.256573     Biso  1.000000 Nb
   Nb3        1.0     0.320972      0.158527      0.173281     Biso  1.000000 Nb
   Nb4        1.0     0.305666      0.139918      0.421471     Biso  1.000000 Nb
   Nb5        1.0     0.151986      0.323200      0.339843     Biso  1.000000 Nb
   Nb6        1.0     0.154941      0.326106      0.090093     Biso  1.000000 Nb
   Nb7        1.0     0.489017      0.993486      0.006838     Biso  1.000000 Nb
   Nb8        1.0     0.487437      0.992106      0.256701     Biso  1.000000 Nb
   Nb9        1.0     0.821019      0.157771      0.173162     Biso  1.000000 Nb
   Nb10       1.0     0.820580      0.159381      0.423809     Biso  1.000000 Nb
   Nb11       1.0     0.651433      0.323521      0.340545     Biso  1.000000 Nb
   Nb12       1.0     0.654824      0.325929      0.090091     Biso  1.000000 Nb
   Nb13       1.0     0.988979      0.493446      0.006859     Biso  1.000000 Nb
   Nb14       1.0     0.984391      0.489033      0.256192     Biso  1.000000 Nb
   Nb15       1.0     0.320801      0.658386      0.173379     Biso  1.000000 Nb
   Nb16       1.0     0.322098      0.656411      0.423468     Biso  1.000000 Nb
   Nb17       1.0     0.152073      0.817344      0.338982     Biso  1.000000 Nb
   Nb18       1.0     0.154954      0.826135      0.090063     Biso  1.000000 Nb
   Nb19       1.0     0.489038      0.493427      0.006839     Biso  1.000000 Nb
   Nb20       1.0     0.487140      0.491758      0.256522     Biso  1.000000 Nb
   Nb21       1.0     0.820937      0.658280      0.173250     Biso  1.000000 Nb
   Nb22       1.0     0.819603      0.660685      0.423825     Biso  1.000000 Nb
   Nb23       1.0     0.653722      0.825999      0.339867     Biso  1.000000 Nb
   Nb24       1.0     0.654529      0.825764      0.090027     Biso  1.000000 Nb
   Nb25       1.0     0.989461      0.995336      0.506918     Biso  1.000000 Nb
   Nb26       1.0     0.990294      0.996134      0.757263     Biso  1.000000 Nb
   Nb27       1.0     0.323376      0.162459      0.673970     Biso  1.000000 Nb
   Nb28       1.0     0.322486      0.161059      0.923628     Biso  1.000000 Nb
   Nb29       1.0     0.156652      0.328688      0.840493     Biso  1.000000 Nb
   Nb30       1.0     0.154773      0.328678      0.592089     Biso  1.000000 Nb
   Nb31       1.0     0.487248      0.989071      0.506555     Biso  1.000000 Nb
   Nb32       1.0     0.490380      0.996105      0.757176     Biso  1.000000 Nb
   Nb33       1.0     0.824351      0.164296      0.674273     Biso  1.000000 Nb
   Nb34       1.0     0.822590      0.161072      0.923621     Biso  1.000000 Nb
   Nb35       1.0     0.656616      0.328677      0.840520     Biso  1.000000 Nb
   Nb36       1.0     0.657455      0.328579      0.591407     Biso  1.000000 Nb
   Nb37       1.0     0.989925      0.497199      0.507489     Biso  1.000000 Nb
   Nb38       1.0     0.989646      0.496143      0.757514     Biso  1.000000 Nb
   Nb39       1.0     0.323338      0.663494      0.674495     Biso  1.000000 Nb
   Nb40       1.0     0.322605      0.661126      0.923646     Biso  1.000000 Nb
   Nb41       1.0     0.156838      0.828882      0.840468     Biso  1.000000 Nb
   Nb42       1.0     0.156524      0.829932      0.590278     Biso  1.000000 Nb
   Nb43       1.0     0.489730      0.496818      0.507106     Biso  1.000000 Nb
   Nb44       1.0     0.490109      0.495940      0.757165     Biso  1.000000 Nb
   Nb45       1.0     0.823506      0.663295      0.673816     Biso  1.000000 Nb
   Nb46       1.0     0.822603      0.661058      0.923639     Biso  1.000000 Nb
   Nb47       1.0     0.656545      0.828516      0.840441     Biso  1.000000 Nb
   Nb48       1.0     0.657358      0.830045      0.590803     Biso  1.000000 Nb
   N1         1.0     0.486812      0.339675      0.448126     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_Q2


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0    -0.001357     -0.004901      0.138598     Biso  1.000000 Li
   Li2        1.0     0.000770     -0.002553      0.390465     Biso  1.000000 Li
   Li3        1.0     0.332120      0.164219      0.306381     Biso  1.000000 Li
   Li4        1.0     0.332488      0.161134      0.055818     Biso  1.000000 Li
   Li5        1.0     0.139978      0.301259      0.478694     Biso  1.000000 Li
   Li6        1.0     0.165702      0.330319      0.222196     Biso  1.000000 Li
   Li7        1.0     0.498384     -0.005184      0.138918     Biso  1.000000 Li
   Li8        1.0     0.500633      0.002933      0.389924     Biso  1.000000 Li
   Li9        1.0     0.831011      0.162498      0.305759     Biso  1.000000 Li
   Li10       1.0     0.832541      0.161245      0.055569     Biso  1.000000 Li
   Li11       1.0     0.674094      0.325485      0.472764     Biso  1.000000 Li
   Li12       1.0     0.665087      0.328605      0.222337     Biso  1.000000 Li
   Li13       1.0    -0.001262      0.495507      0.138932     Biso  1.000000 Li
   Li14       1.0    -0.007818      0.492059      0.388485     Biso  1.000000 Li
   Li15       1.0     0.329924      0.660879      0.301777     Biso  1.000000 Li
   Li16       1.0     0.332536      0.661249      0.055709     Biso  1.000000 Li
   Li17       1.0     0.169962      0.832241      0.473531     Biso  1.000000 Li
   Li18       1.0     0.164531      0.827405      0.221214     Biso  1.000000 Li
   Li19       1.0     0.498585      0.494626      0.138748     Biso  1.000000 Li
   Li20       1.0     0.504324      0.497715      0.383646     Biso  1.000000 Li
   Li21       1.0     0.829088      0.659922      0.305983     Biso  1.000000 Li
   Li22       1.0     0.832247      0.661093      0.055696     Biso  1.000000 Li
   Li23       1.0     0.659712      0.824762      0.473969     Biso  1.000000 Li
   Li24       1.0     0.664011      0.828603      0.222278     Biso  1.000000 Li
   Li25       1.0    -0.000388     -0.008352      0.638891     Biso  1.000000 Li
   Li26       1.0     0.000203     -0.006112      0.889456     Biso  1.000000 Li
   Li27       1.0     0.333974      0.160050      0.806437     Biso  1.000000 Li
   Li28       1.0     0.335006      0.159491      0.556966     Biso  1.000000 Li
   Li29       1.0     0.166228      0.327635      0.972600     Biso  1.000000 Li
   Li30       1.0     0.167874      0.326640      0.723094     Biso  1.000000 Li
   Li31       1.0     0.500595     -0.008882      0.640276     Biso  1.000000 Li
   Li32       1.0     0.500077     -0.006115      0.889429     Biso  1.000000 Li
   Li33       1.0     0.834151      0.160300      0.806290     Biso  1.000000 Li
   Li34       1.0     0.834138      0.155317      0.556545     Biso  1.000000 Li
   Li35       1.0     0.666255      0.327669      0.972542     Biso  1.000000 Li
   Li36       1.0     0.668929      0.326309      0.723023     Biso  1.000000 Li
   Li37       1.0     0.002428      0.491873      0.640894     Biso  1.000000 Li
   Li38       1.0     0.000138      0.493911      0.889457     Biso  1.000000 Li
   Li39       1.0     0.333783      0.660144      0.806347     Biso  1.000000 Li
   Li40       1.0     0.337263      0.659404      0.555202     Biso  1.000000 Li
   Li41       1.0     0.166356      0.827754      0.972560     Biso  1.000000 Li
   Li42       1.0     0.167903      0.826109      0.723401     Biso  1.000000 Li
   Li43       1.0     0.501818      0.492988      0.640492     Biso  1.000000 Li
   Li44       1.0     0.500027      0.493785      0.889440     Biso  1.000000 Li
   Li45       1.0     0.834116      0.660025      0.806256     Biso  1.000000 Li
   Li46       1.0     0.841992      0.665959      0.558468     Biso  1.000000 Li
   Li47       1.0     0.666398      0.827759      0.972565     Biso  1.000000 Li
   Li48       1.0     0.668022      0.825875      0.723283     Biso  1.000000 Li
   O1         1.0     0.018950      0.167525      0.029661     Biso  1.000000 O
   O2         1.0     0.326594      0.340922      0.029791     Biso  1.000000 O
   O3         1.0     0.153184      0.475031      0.029606     Biso  1.000000 O
   O4         1.0     0.324617      0.474093      0.278295     Biso  1.000000 O
   O5         1.0     0.150144      0.168822      0.279789     Biso  1.000000 O
   O6         1.0     0.016064      0.339886      0.278208     Biso  1.000000 O
   O7         1.0     0.351146      0.334505      0.195826     Biso  1.000000 O
   O8         1.0     0.158512      0.008175      0.196306     Biso  1.000000 O
   O9         1.0     0.486005      0.142842      0.195851     Biso  1.000000 O
   O10        1.0     0.154604      0.137831      0.446785     Biso  1.000000 O
   O11        1.0     0.354005      0.013020      0.447113     Biso  1.000000 O
   O12        1.0     0.180944      0.002072      0.361379     Biso  1.000000 O
   O13        1.0     0.490106      0.176414      0.362197     Biso  1.000000 O
   O14        1.0     0.318494      0.313328      0.362482     Biso  1.000000 O
   O15        1.0     0.492366      0.308325      0.112727     Biso  1.000000 O
   O16        1.0     0.318740      0.000848      0.112947     Biso  1.000000 O
   O17        1.0     0.184836      0.174234      0.112794     Biso  1.000000 O
   O18        1.0     0.518767      0.167313      0.029633     Biso  1.000000 O
   O19        1.0     0.826567      0.340874      0.029749     Biso  1.000000 O
   O20        1.0     0.653067      0.474786      0.029564     Biso  1.000000 O
   O21        1.0     0.825270      0.476052      0.279427     Biso  1.000000 O
   O22        1.0     0.651909      0.168737      0.279414     Biso  1.000000 O
   O23        1.0     0.518048      0.342561      0.279470     Biso  1.000000 O
   O24        1.0     0.850713      0.334905      0.195751     Biso  1.000000 O
   O25        1.0     0.659115      0.008790      0.196046     Biso  1.000000 O
   O26        1.0     0.985338      0.142357      0.195980     Biso  1.000000 O
   O27        1.0     0.658093      0.139932      0.446171     Biso  1.000000 O
   O28        1.0     0.977934      0.331455      0.447113     Biso  1.000000 O
   O29        1.0     0.850200      0.005618      0.447044     Biso  1.000000 O
   O30        1.0     0.683211      0.000633      0.362778     Biso  1.000000 O
   O31        1.0     0.992765      0.177714      0.363078     Biso  1.000000 O
   O32        1.0     0.816425      0.306831      0.362865     Biso  1.000000 O
   O33        1.0     0.992750      0.308858      0.112789     Biso  1.000000 O
   O34        1.0     0.819265      0.001054      0.112874     Biso  1.000000 O
   O35        1.0     0.685071      0.174128      0.112645     Biso  1.000000 O
   O36        1.0     0.018749      0.667462      0.029646     Biso  1.000000 O
   O37        1.0     0.326510      0.840962      0.029762     Biso  1.000000 O
   O38        1.0     0.153208      0.975058      0.029591     Biso  1.000000 O
   O39        1.0     0.325473      0.977917      0.278958     Biso  1.000000 O
   O40        1.0     0.151877      0.671094      0.277677     Biso  1.000000 O
   O41        1.0     0.015514      0.841389      0.278878     Biso  1.000000 O
   O42        1.0     0.351757      0.835154      0.195872     Biso  1.000000 O
   O43        1.0     0.158924      0.508728      0.195878     Biso  1.000000 O
   O44        1.0     0.485752      0.642825      0.195973     Biso  1.000000 O
   O45        1.0     0.159065      0.647297      0.446017     Biso  1.000000 O
   O46        1.0     0.481046      0.836159      0.445600     Biso  1.000000 O
   O47        1.0     0.254831      0.455212      0.435111     Biso  1.000000 O
   O48        1.0     0.177359      0.511400      0.355847     Biso  1.000000 O
   O49        1.0     0.487962      0.673622      0.360545     Biso  1.000000 O
   O50        1.0     0.320601      0.816407      0.362240     Biso  1.000000 O
   O51        1.0     0.492643      0.808900      0.112673     Biso  1.000000 O
   O52        1.0     0.319354      0.501119      0.112838     Biso  1.000000 O
   O53        1.0     0.185015      0.674451      0.112663     Biso  1.000000 O
   O54        1.0     0.518893      0.667454      0.029600     Biso  1.000000 O
   O55        1.0     0.826593      0.840979      0.029736     Biso  1.000000 O
   O56        1.0     0.653256      0.975002      0.029544     Biso  1.000000 O
   O57        1.0     0.824839      0.975616      0.279576     Biso  1.000000 O
   O58        1.0     0.651786      0.668016      0.279527     Biso  1.000000 O
   O59        1.0     0.518178      0.842561      0.278893     Biso  1.000000 O
   O60        1.0     0.850234      0.834573      0.196094     Biso  1.000000 O
   O61        1.0     0.658362      0.507613      0.195858     Biso  1.000000 O
   O62        1.0     0.984547      0.641817      0.195596     Biso  1.000000 O
   O63        1.0     0.672712      0.649281      0.450527     Biso  1.000000 O
   O64        1.0    -0.008685      0.834995      0.446515     Biso  1.000000 O
   O65        1.0     0.854862      0.508051      0.446604     Biso  1.000000 O
   O66        1.0     0.688016      0.503142      0.363190     Biso  1.000000 O
   O67        1.0     0.993786      0.675856      0.362323     Biso  1.000000 O
   O68        1.0     0.816812      0.808305      0.363703     Biso  1.000000 O
   O69        1.0     0.992357      0.808686      0.112803     Biso  1.000000 O
   O70        1.0     0.818762      0.500955      0.112751     Biso  1.000000 O
   O71        1.0     0.684734      0.674093      0.112579     Biso  1.000000 O
   O72        1.0     0.020546      0.164575      0.530883     Biso  1.000000 O
   O73        1.0     0.330434      0.343006      0.531528     Biso  1.000000 O
   O74        1.0     0.154488      0.473063      0.529809     Biso  1.000000 O
   O75        1.0     0.327979      0.474200      0.780286     Biso  1.000000 O
   O76        1.0     0.154671      0.166352      0.780346     Biso  1.000000 O
   O77        1.0     0.020505      0.339160      0.780147     Biso  1.000000 O
   O78        1.0     0.354217      0.332908      0.696989     Biso  1.000000 O
   O79        1.0     0.162733      0.006174      0.697250     Biso  1.000000 O
   O80        1.0     0.488816      0.140489      0.697069     Biso  1.000000 O
   O81        1.0     0.160310      0.141544      0.946513     Biso  1.000000 O
   O82        1.0     0.486694      0.333817      0.946550     Biso  1.000000 O
   O83        1.0     0.352628      0.007010      0.946471     Biso  1.000000 O
   O84        1.0     0.186440     -0.000110      0.863382     Biso  1.000000 O
   O85        1.0     0.494153      0.173668      0.863466     Biso  1.000000 O
   O86        1.0     0.320807      0.307648      0.863322     Biso  1.000000 O
   O87        1.0     0.497014      0.307599      0.614041     Biso  1.000000 O
   O88        1.0     0.322334     -0.000288      0.613846     Biso  1.000000 O
   O89        1.0     0.188137      0.172958      0.613803     Biso  1.000000 O
   O90        1.0     0.522940      0.169813      0.530452     Biso  1.000000 O
   O91        1.0     0.830345      0.339482      0.530971     Biso  1.000000 O
   O92        1.0     0.670972      0.480263      0.533386     Biso  1.000000 O
   O93        1.0     0.827576      0.473304      0.780116     Biso  1.000000 O
   O94        1.0     0.654199      0.166124      0.780404     Biso  1.000000 O
   O95        1.0     0.519930      0.339451      0.780286     Biso  1.000000 O
   O96        1.0     0.854756      0.330611      0.697040     Biso  1.000000 O
   O97        1.0     0.661612      0.005153      0.697473     Biso  1.000000 O
   O98        1.0     0.989607      0.139410      0.696727     Biso  1.000000 O
   O99        1.0     0.660340      0.141607      0.946519     Biso  1.000000 O
   O100       1.0     0.986747      0.333931      0.946568     Biso  1.000000 O
   O101       1.0     0.852668      0.007145      0.946502     Biso  1.000000 O
   O102       1.0     0.686440      0.000154      0.863390     Biso  1.000000 O
   O103       1.0     0.994102      0.173622      0.863490     Biso  1.000000 O
   O104       1.0     0.820894      0.307791      0.863324     Biso  1.000000 O
   O105       1.0     0.994759      0.306930      0.613898     Biso  1.000000 O
   O106       1.0     0.819457     -0.001519      0.613186     Biso  1.000000 O
   O107       1.0     0.686281      0.168639      0.614187     Biso  1.000000 O
   O108       1.0     0.021178      0.666643      0.530722     Biso  1.000000 O
   O109       1.0     0.327480      0.840250      0.530110     Biso  1.000000 O
   O110       1.0     0.155387      0.973884      0.530752     Biso  1.000000 O
   O111       1.0     0.327803      0.973719      0.780317     Biso  1.000000 O
   O112       1.0     0.153818      0.665497      0.780485     Biso  1.000000 O
   O113       1.0     0.020328      0.839440      0.780186     Biso  1.000000 O
   O114       1.0     0.353899      0.832981      0.697047     Biso  1.000000 O
   O115       1.0     0.162077      0.506680      0.697106     Biso  1.000000 O
   O116       1.0     0.488580      0.640433      0.697056     Biso  1.000000 O
   O117       1.0     0.160330      0.641615      0.946538     Biso  1.000000 O
   O118       1.0     0.486767      0.833836      0.946559     Biso  1.000000 O
   O119       1.0     0.352544      0.506969      0.946493     Biso  1.000000 O
   O120       1.0     0.186444      0.500066      0.863403     Biso  1.000000 O
   O121       1.0     0.494166      0.673629      0.863506     Biso  1.000000 O
   O122       1.0     0.320799      0.807618      0.863353     Biso  1.000000 O
   O123       1.0     0.493851      0.806221      0.613740     Biso  1.000000 O
   O124       1.0     0.321371      0.499012      0.614149     Biso  1.000000 O
   O125       1.0     0.187223      0.671862      0.613841     Biso  1.000000 O
   O126       1.0     0.523639      0.667234      0.530550     Biso  1.000000 O
   O127       1.0     0.830204      0.840735      0.531081     Biso  1.000000 O
   O128       1.0     0.652355      0.973286      0.529654     Biso  1.000000 O
   O129       1.0     0.828322      0.974153      0.780310     Biso  1.000000 O
   O130       1.0     0.654400      0.666443      0.780340     Biso  1.000000 O
   O131       1.0     0.520109      0.839514      0.780302     Biso  1.000000 O
   O132       1.0     0.854693      0.832977      0.697158     Biso  1.000000 O
   O133       1.0     0.661869      0.506483      0.697401     Biso  1.000000 O
   O134       1.0     0.988963      0.640712      0.697430     Biso  1.000000 O
   O135       1.0     0.660255      0.641507      0.946525     Biso  1.000000 O
   O136       1.0     0.986750      0.833877      0.946561     Biso  1.000000 O
   O137       1.0     0.852569      0.507050      0.946501     Biso  1.000000 O
   O138       1.0     0.686440      0.500177      0.863349     Biso  1.000000 O
   O139       1.0     0.993905      0.673493      0.863483     Biso  1.000000 O
   O140       1.0     0.820820      0.807781      0.863352     Biso  1.000000 O
   O141       1.0     0.995348      0.805642      0.613717     Biso  1.000000 O
   O142       1.0     0.823155      0.496416      0.615744     Biso  1.000000 O
   O143       1.0     0.688520      0.672972      0.614329     Biso  1.000000 O
   O144       1.0     0.407071      0.543953      0.444574     Biso  1.000000 O
   Nb1        1.0    -0.000763     -0.005597      0.997973     Biso  1.000000 Nb
   Nb2        1.0    -0.001863     -0.000675      0.246979     Biso  1.000000 Nb
   Nb3        1.0     0.331606      0.161377      0.164357     Biso  1.000000 Nb
   Nb4        1.0     0.335692      0.168762      0.415442     Biso  1.000000 Nb
   Nb5        1.0     0.163971      0.333087      0.330944     Biso  1.000000 Nb
   Nb6        1.0     0.165644      0.328243      0.081169     Biso  1.000000 Nb
   Nb7        1.0     0.499112     -0.005693      0.997963     Biso  1.000000 Nb
   Nb8        1.0     0.497881     -0.004187      0.247670     Biso  1.000000 Nb
   Nb9        1.0     0.830462      0.162146      0.164019     Biso  1.000000 Nb
   Nb10       1.0     0.830733      0.156872      0.414729     Biso  1.000000 Nb
   Nb11       1.0     0.665415      0.328177      0.331105     Biso  1.000000 Nb
   Nb12       1.0     0.665534      0.328643      0.081032     Biso  1.000000 Nb
   Nb13       1.0    -0.000802      0.494326      0.997995     Biso  1.000000 Nb
   Nb14       1.0    -0.001875      0.495923      0.247467     Biso  1.000000 Nb
   Nb15       1.0     0.331986      0.661858      0.164212     Biso  1.000000 Nb
   Nb16       1.0     0.325657      0.675604      0.408918     Biso  1.000000 Nb
   Nb17       1.0     0.157791      0.832476      0.329079     Biso  1.000000 Nb
   Nb18       1.0     0.165358      0.828126      0.081081     Biso  1.000000 Nb
   Nb19       1.0     0.499004      0.494297      0.997938     Biso  1.000000 Nb
   Nb20       1.0     0.499083      0.495153      0.247252     Biso  1.000000 Nb
   Nb21       1.0     0.831205      0.662313      0.164262     Biso  1.000000 Nb
   Nb22       1.0     0.834287      0.661916      0.415636     Biso  1.000000 Nb
   Nb23       1.0     0.665474      0.828383      0.330957     Biso  1.000000 Nb
   Nb24       1.0     0.665689      0.828472      0.081072     Biso  1.000000 Nb
   Nb25       1.0     0.002100     -0.009168      0.498392     Biso  1.000000 Nb
   Nb26       1.0     0.001161     -0.006455      0.748601     Biso  1.000000 Nb
   Nb27       1.0     0.334681      0.159572      0.665508     Biso  1.000000 Nb
   Nb28       1.0     0.333165      0.160912      0.914813     Biso  1.000000 Nb
   Nb29       1.0     0.166785      0.327002      0.831702     Biso  1.000000 Nb
   Nb30       1.0     0.167730      0.326501      0.582608     Biso  1.000000 Nb
   Nb31       1.0     0.500036     -0.004873      0.498188     Biso  1.000000 Nb
   Nb32       1.0     0.500855     -0.006565      0.748656     Biso  1.000000 Nb
   Nb33       1.0     0.834299      0.156299      0.665195     Biso  1.000000 Nb
   Nb34       1.0     0.833218      0.161009      0.914846     Biso  1.000000 Nb
   Nb35       1.0     0.666936      0.327115      0.831712     Biso  1.000000 Nb
   Nb36       1.0     0.670592      0.324466      0.583593     Biso  1.000000 Nb
   Nb37       1.0     0.000620      0.493954      0.498751     Biso  1.000000 Nb
   Nb38       1.0     0.000646      0.492757      0.748394     Biso  1.000000 Nb
   Nb39       1.0     0.335289      0.660270      0.665358     Biso  1.000000 Nb
   Nb40       1.0     0.333176      0.660976      0.914845     Biso  1.000000 Nb
   Nb41       1.0     0.166704      0.826679      0.831687     Biso  1.000000 Nb
   Nb42       1.0     0.169627      0.825981      0.582289     Biso  1.000000 Nb
   Nb43       1.0     0.513322      0.485365      0.501793     Biso  1.000000 Nb
   Nb44       1.0     0.500872      0.493409      0.748693     Biso  1.000000 Nb
   Nb45       1.0     0.834850      0.659593      0.665683     Biso  1.000000 Nb
   Nb46       1.0     0.833193      0.660980      0.914858     Biso  1.000000 Nb
   Nb47       1.0     0.666842      0.827054      0.831748     Biso  1.000000 Nb
   Nb48       1.0     0.664359      0.821808      0.581064     Biso  1.000000 Nb
   N1         1.0     0.486812      0.339675      0.448126     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_Q3


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.998774      0.002913      0.146062     Biso  1.000000 Li
   Li2        1.0     0.987076      0.995748      0.396408     Biso  1.000000 Li
   Li3        1.0     0.331328      0.168450      0.310820     Biso  1.000000 Li
   Li4        1.0     0.332334      0.169873      0.062747     Biso  1.000000 Li
   Li5        1.0     0.167062      0.336240      0.479806     Biso  1.000000 Li
   Li6        1.0     0.164764      0.335909      0.229208     Biso  1.000000 Li
   Li7        1.0     0.498210      0.002505      0.146565     Biso  1.000000 Li
   Li8        1.0     0.499890      0.002668      0.395917     Biso  1.000000 Li
   Li9        1.0     0.828939      0.171605      0.313137     Biso  1.000000 Li
   Li10       1.0     0.832482      0.169673      0.062613     Biso  1.000000 Li
   Li11       1.0     0.691038      0.333899      0.485938     Biso  1.000000 Li
   Li12       1.0     0.664418      0.336871      0.231971     Biso  1.000000 Li
   Li13       1.0     0.998836      0.502965      0.145907     Biso  1.000000 Li
   Li14       1.0     0.001964      0.503771      0.397503     Biso  1.000000 Li
   Li15       1.0     0.335072      0.669795      0.312171     Biso  1.000000 Li
   Li16       1.0     0.332059      0.669317      0.062927     Biso  1.000000 Li
   Li17       1.0     0.159688      0.831877      0.479691     Biso  1.000000 Li
   Li18       1.0     0.165433      0.836572      0.228491     Biso  1.000000 Li
   Li19       1.0     0.497823      0.503606      0.146122     Biso  1.000000 Li
   Li20       1.0     0.494797      0.507165      0.390902     Biso  1.000000 Li
   Li21       1.0     0.827752      0.666664      0.309912     Biso  1.000000 Li
   Li22       1.0     0.832409      0.669557      0.062827     Biso  1.000000 Li
   Li23       1.0     0.666315      0.835234      0.479770     Biso  1.000000 Li
   Li24       1.0     0.663108      0.835864      0.229171     Biso  1.000000 Li
   Li25       1.0     0.000638      0.003089      0.646407     Biso  1.000000 Li
   Li26       1.0     0.000096      0.002840      0.896286     Biso  1.000000 Li
   Li27       1.0     0.333687      0.169449      0.813053     Biso  1.000000 Li
   Li28       1.0     0.334060      0.166594      0.562115     Biso  1.000000 Li
   Li29       1.0     0.166208      0.336238      0.979437     Biso  1.000000 Li
   Li30       1.0     0.167452      0.335840      0.729680     Biso  1.000000 Li
   Li31       1.0     0.501008      0.003035      0.646543     Biso  1.000000 Li
   Li32       1.0     0.500036      0.002808      0.896279     Biso  1.000000 Li
   Li33       1.0     0.833680      0.169500      0.813045     Biso  1.000000 Li
   Li34       1.0     0.834669      0.168932      0.563216     Biso  1.000000 Li
   Li35       1.0     0.666285      0.336218      0.979438     Biso  1.000000 Li
   Li36       1.0     0.667330      0.335795      0.729561     Biso  1.000000 Li
   Li37       1.0     0.000480      0.502380      0.646482     Biso  1.000000 Li
   Li38       1.0     0.000015      0.502778      0.896264     Biso  1.000000 Li
   Li39       1.0     0.333733      0.669506      0.812955     Biso  1.000000 Li
   Li40       1.0     0.335100      0.670108      0.563963     Biso  1.000000 Li
   Li41       1.0     0.166363      0.836278      0.979432     Biso  1.000000 Li
   Li42       1.0     0.167166      0.835631      0.729749     Biso  1.000000 Li
   Li43       1.0     0.500532      0.502849      0.646914     Biso  1.000000 Li
   Li44       1.0     0.500008      0.502788      0.896254     Biso  1.000000 Li
   Li45       1.0     0.833755      0.669376      0.813017     Biso  1.000000 Li
   Li46       1.0     0.833931      0.667565      0.563153     Biso  1.000000 Li
   Li47       1.0     0.666292      0.836279      0.979423     Biso  1.000000 Li
   Li48       1.0     0.667139      0.835968      0.729727     Biso  1.000000 Li
   O1         1.0     0.018663      0.175960      0.035805     Biso  1.000000 O
   O2         1.0     0.326111      0.349472      0.035853     Biso  1.000000 O
   O3         1.0     0.152776      0.483298      0.035753     Biso  1.000000 O
   O4         1.0     0.324548      0.482940      0.286001     Biso  1.000000 O
   O5         1.0     0.151324      0.175400      0.285536     Biso  1.000000 O
   O6         1.0     0.016903      0.348078      0.285877     Biso  1.000000 O
   O7         1.0     0.351380      0.342995      0.202608     Biso  1.000000 O
   O8         1.0     0.158478      0.016728      0.202328     Biso  1.000000 O
   O9         1.0     0.485700      0.151778      0.202909     Biso  1.000000 O
   O10        1.0     0.156704      0.151781      0.453281     Biso  1.000000 O
   O11        1.0     0.349058      0.011938      0.453024     Biso  1.000000 O
   O12        1.0     0.172188      0.002028      0.367010     Biso  1.000000 O
   O13        1.0     0.477928      0.171432      0.367088     Biso  1.000000 O
   O14        1.0     0.315917      0.313867      0.368780     Biso  1.000000 O
   O15        1.0     0.492219      0.317191      0.119138     Biso  1.000000 O
   O16        1.0     0.319305      0.009613      0.119319     Biso  1.000000 O
   O17        1.0     0.185063      0.182834      0.119075     Biso  1.000000 O
   O18        1.0     0.518746      0.176107      0.035873     Biso  1.000000 O
   O19        1.0     0.826035      0.349514      0.035955     Biso  1.000000 O
   O20        1.0     0.652856      0.483372      0.035881     Biso  1.000000 O
   O21        1.0     0.824082      0.478268      0.286387     Biso  1.000000 O
   O22        1.0     0.647520      0.178434      0.288261     Biso  1.000000 O
   O23        1.0     0.518529      0.352609      0.286913     Biso  1.000000 O
   O24        1.0     0.850743      0.342562      0.202555     Biso  1.000000 O
   O25        1.0     0.658602      0.018037      0.203056     Biso  1.000000 O
   O26        1.0     0.984841      0.149961      0.202329     Biso  1.000000 O
   O27        1.0     0.660932      0.146764      0.453395     Biso  1.000000 O
   O28        1.0     0.987325      0.342807      0.453214     Biso  1.000000 O
   O29        1.0     0.851427      0.016100      0.453310     Biso  1.000000 O
   O30        1.0     0.686015      0.012344      0.369001     Biso  1.000000 O
   O31        1.0     0.990648      0.182376      0.369217     Biso  1.000000 O
   O32        1.0     0.816982      0.320235      0.370613     Biso  1.000000 O
   O33        1.0     0.991907      0.316717      0.119062     Biso  1.000000 O
   O34        1.0     0.818591      0.009321      0.119290     Biso  1.000000 O
   O35        1.0     0.684346      0.182304      0.119158     Biso  1.000000 O
   O36        1.0     0.018834      0.676147      0.035864     Biso  1.000000 O
   O37        1.0     0.326281      0.849454      0.035911     Biso  1.000000 O
   O38        1.0     0.153125      0.983496      0.035898     Biso  1.000000 O
   O39        1.0     0.322126      0.981784      0.285091     Biso  1.000000 O
   O40        1.0     0.152039      0.674466      0.285624     Biso  1.000000 O
   O41        1.0     0.014822      0.846471      0.284967     Biso  1.000000 O
   O42        1.0     0.351567      0.843350      0.202521     Biso  1.000000 O
   O43        1.0     0.158365      0.515261      0.202399     Biso  1.000000 O
   O44        1.0     0.484715      0.649858      0.202037     Biso  1.000000 O
   O45        1.0     0.169826      0.653686      0.454584     Biso  1.000000 O
   O46        1.0     0.489831      0.843799      0.452607     Biso  1.000000 O
   O47        1.0     0.354062      0.514634      0.452485     Biso  1.000000 O
   O48        1.0     0.185749      0.509352      0.369710     Biso  1.000000 O
   O49        1.0     0.492054      0.685180      0.367915     Biso  1.000000 O
   O50        1.0     0.317947      0.817359      0.369630     Biso  1.000000 O
   O51        1.0     0.492433      0.816985      0.119130     Biso  1.000000 O
   O52        1.0     0.318831      0.509645      0.118946     Biso  1.000000 O
   O53        1.0     0.184901      0.682668      0.119029     Biso  1.000000 O
   O54        1.0     0.518859      0.676165      0.035833     Biso  1.000000 O
   O55        1.0     0.826340      0.849421      0.035978     Biso  1.000000 O
   O56        1.0     0.653077      0.983394      0.035848     Biso  1.000000 O
   O57        1.0     0.825625      0.985858      0.285685     Biso  1.000000 O
   O58        1.0     0.650970      0.680339      0.284331     Biso  1.000000 O
   O59        1.0     0.517636      0.851894      0.285831     Biso  1.000000 O
   O60        1.0     0.850711      0.842815      0.202190     Biso  1.000000 O
   O61        1.0     0.658980      0.515943      0.202899     Biso  1.000000 O
   O62        1.0     0.984552      0.649597      0.202780     Biso  1.000000 O
   O63        1.0     0.657218      0.649202      0.453148     Biso  1.000000 O
   O64        1.0     0.979011      0.841023      0.451614     Biso  1.000000 O
   O65        1.0     0.878731      0.532563      0.454190     Biso  1.000000 O
   O66        1.0     0.691585      0.531074      0.361090     Biso  1.000000 O
   O67        1.0     0.992728      0.680659      0.369301     Biso  1.000000 O
   O68        1.0     0.817451      0.819010      0.369942     Biso  1.000000 O
   O69        1.0     0.992560      0.816622      0.119240     Biso  1.000000 O
   O70        1.0     0.819098      0.509390      0.119202     Biso  1.000000 O
   O71        1.0     0.684792      0.682348      0.119110     Biso  1.000000 O
   O72        1.0     0.019272      0.172964      0.536569     Biso  1.000000 O
   O73        1.0     0.327658      0.344472      0.535342     Biso  1.000000 O
   O74        1.0     0.161688      0.483328      0.535984     Biso  1.000000 O
   O75        1.0     0.327503      0.483254      0.786109     Biso  1.000000 O
   O76        1.0     0.154183      0.175981      0.786043     Biso  1.000000 O
   O77        1.0     0.019917      0.348941      0.786066     Biso  1.000000 O
   O78        1.0     0.353736      0.342337      0.702872     Biso  1.000000 O
   O79        1.0     0.161192      0.015631      0.702924     Biso  1.000000 O
   O80        1.0     0.487676      0.149422      0.702688     Biso  1.000000 O
   O81        1.0     0.160113      0.149958      0.952619     Biso  1.000000 O
   O82        1.0     0.486694      0.342692      0.952623     Biso  1.000000 O
   O83        1.0     0.352723      0.015918      0.952570     Biso  1.000000 O
   O84        1.0     0.186382      0.009256      0.869264     Biso  1.000000 O
   O85        1.0     0.493770      0.182497      0.869330     Biso  1.000000 O
   O86        1.0     0.320584      0.316549      0.869260     Biso  1.000000 O
   O87        1.0     0.495229      0.317934      0.619665     Biso  1.000000 O
   O88        1.0     0.322870      0.010935      0.619214     Biso  1.000000 O
   O89        1.0     0.187953      0.181522      0.619369     Biso  1.000000 O
   O90        1.0     0.523669      0.177684      0.535527     Biso  1.000000 O
   O91        1.0     0.833203      0.351675      0.537115     Biso  1.000000 O
   O92        1.0     0.654703      0.481303      0.535009     Biso  1.000000 O
   O93        1.0     0.827311      0.483080      0.786039     Biso  1.000000 O
   O94        1.0     0.654164      0.175937      0.786045     Biso  1.000000 O
   O95        1.0     0.519951      0.348854      0.786074     Biso  1.000000 O
   O96        1.0     0.853623      0.342451      0.702661     Biso  1.000000 O
   O97        1.0     0.661151      0.015826      0.702865     Biso  1.000000 O
   O98        1.0     0.987990      0.149775      0.702748     Biso  1.000000 O
   O99        1.0     0.660082      0.149979      0.952638     Biso  1.000000 O
   O100       1.0     0.986533      0.342603      0.952627     Biso  1.000000 O
   O101       1.0     0.852694      0.015812      0.952571     Biso  1.000000 O
   O102       1.0     0.686370      0.009338      0.869275     Biso  1.000000 O
   O103       1.0     0.993789      0.182545      0.869348     Biso  1.000000 O
   O104       1.0     0.820612      0.316567      0.869267     Biso  1.000000 O
   O105       1.0     0.995549      0.316342      0.619513     Biso  1.000000 O
   O106       1.0     0.820739      0.009236      0.619547     Biso  1.000000 O
   O107       1.0     0.687318      0.182918      0.619538     Biso  1.000000 O
   O108       1.0     0.022907      0.676657      0.537377     Biso  1.000000 O
   O109       1.0     0.328961      0.849930      0.537066     Biso  1.000000 O
   O110       1.0     0.152548      0.980658      0.535558     Biso  1.000000 O
   O111       1.0     0.327443      0.983305      0.786115     Biso  1.000000 O
   O112       1.0     0.153954      0.675859      0.786044     Biso  1.000000 O
   O113       1.0     0.020006      0.849020      0.786051     Biso  1.000000 O
   O114       1.0     0.353291      0.841794      0.703022     Biso  1.000000 O
   O115       1.0     0.160572      0.515098      0.702930     Biso  1.000000 O
   O116       1.0     0.487705      0.649535      0.702908     Biso  1.000000 O
   O117       1.0     0.160050      0.650036      0.952613     Biso  1.000000 O
   O118       1.0     0.486623      0.842643      0.952645     Biso  1.000000 O
   O119       1.0     0.352635      0.515893      0.952538     Biso  1.000000 O
   O120       1.0     0.186361      0.509303      0.869254     Biso  1.000000 O
   O121       1.0     0.493728      0.682546      0.869328     Biso  1.000000 O
   O122       1.0     0.320611      0.816557      0.869245     Biso  1.000000 O
   O123       1.0     0.493529      0.816168      0.619918     Biso  1.000000 O
   O124       1.0     0.320808      0.507782      0.619683     Biso  1.000000 O
   O125       1.0     0.186940      0.682403      0.619889     Biso  1.000000 O
   O126       1.0     0.519780      0.678028      0.536611     Biso  1.000000 O
   O127       1.0     0.825119      0.846103      0.536691     Biso  1.000000 O
   O128       1.0     0.653864      0.983208      0.536652     Biso  1.000000 O
   O129       1.0     0.827556      0.983470      0.786126     Biso  1.000000 O
   O130       1.0     0.654254      0.675974      0.786117     Biso  1.000000 O
   O131       1.0     0.520252      0.849209      0.786030     Biso  1.000000 O
   O132       1.0     0.853413      0.842588      0.702922     Biso  1.000000 O
   O133       1.0     0.661219      0.515820      0.702951     Biso  1.000000 O
   O134       1.0     0.987470      0.649580      0.702782     Biso  1.000000 O
   O135       1.0     0.660086      0.650039      0.952620     Biso  1.000000 O
   O136       1.0     0.986705      0.842602      0.952629     Biso  1.000000 O
   O137       1.0     0.852564      0.515857      0.952551     Biso  1.000000 O
   O138       1.0     0.686381      0.509295      0.869243     Biso  1.000000 O
   O139       1.0     0.993695      0.682486      0.869316     Biso  1.000000 O
   O140       1.0     0.820618      0.816649      0.869273     Biso  1.000000 O
   O141       1.0     0.995051      0.817647      0.619849     Biso  1.000000 O
   O142       1.0     0.821346      0.510281      0.619224     Biso  1.000000 O
   O143       1.0     0.686497      0.681965      0.619760     Biso  1.000000 O
   O144       1.0     0.618159      0.382163      0.428937     Biso  1.000000 O
   Nb1        1.0     0.999059      0.002776      0.004585     Biso  1.000000 Nb
   Nb2        1.0     0.998191      0.002148      0.254325     Biso  1.000000 Nb
   Nb3        1.0     0.332194      0.170258      0.171037     Biso  1.000000 Nb
   Nb4        1.0     0.306317      0.143171      0.417341     Biso  1.000000 Nb
   Nb5        1.0     0.164256      0.336274      0.337589     Biso  1.000000 Nb
   Nb6        1.0     0.165460      0.336666      0.087822     Biso  1.000000 Nb
   Nb7        1.0     0.499230      0.002925      0.004571     Biso  1.000000 Nb
   Nb8        1.0     0.498824      0.006084      0.255142     Biso  1.000000 Nb
   Nb9        1.0     0.831343      0.168609      0.170861     Biso  1.000000 Nb
   Nb10       1.0     0.834416      0.169926      0.421407     Biso  1.000000 Nb
   Nb11       1.0     0.657583      0.335293      0.342293     Biso  1.000000 Nb
   Nb12       1.0     0.665361      0.336303      0.087879     Biso  1.000000 Nb
   Nb13       1.0     0.999012      0.502947      0.004538     Biso  1.000000 Nb
   Nb14       1.0     0.993060      0.498401      0.254107     Biso  1.000000 Nb
   Nb15       1.0     0.330447      0.669807      0.171383     Biso  1.000000 Nb
   Nb16       1.0     0.336970      0.669975      0.421158     Biso  1.000000 Nb
   Nb17       1.0     0.162287      0.825617      0.335917     Biso  1.000000 Nb
   Nb18       1.0     0.165663      0.836781      0.087793     Biso  1.000000 Nb
   Nb19       1.0     0.499154      0.502742      0.004519     Biso  1.000000 Nb
   Nb20       1.0     0.498256      0.503640      0.254319     Biso  1.000000 Nb
   Nb21       1.0     0.831190      0.669296      0.171117     Biso  1.000000 Nb
   Nb22       1.0     0.824599      0.659726      0.420657     Biso  1.000000 Nb
   Nb23       1.0     0.668637      0.840127      0.337304     Biso  1.000000 Nb
   Nb24       1.0     0.664653      0.835847      0.087779     Biso  1.000000 Nb
   Nb25       1.0     0.996487      0.998057      0.504866     Biso  1.000000 Nb
   Nb26       1.0     0.000391      0.002775      0.754815     Biso  1.000000 Nb
   Nb27       1.0     0.333566      0.169050      0.671473     Biso  1.000000 Nb
   Nb28       1.0     0.333050      0.169603      0.921239     Biso  1.000000 Nb
   Nb29       1.0     0.166736      0.336051      0.837977     Biso  1.000000 Nb
   Nb30       1.0     0.167381      0.334664      0.587957     Biso  1.000000 Nb
   Nb31       1.0     0.500353      0.001215      0.504681     Biso  1.000000 Nb
   Nb32       1.0     0.500378      0.002889      0.754749     Biso  1.000000 Nb
   Nb33       1.0     0.834056      0.168973      0.671460     Biso  1.000000 Nb
   Nb34       1.0     0.833090      0.169588      0.921249     Biso  1.000000 Nb
   Nb35       1.0     0.666745      0.335996      0.837983     Biso  1.000000 Nb
   Nb36       1.0     0.667035      0.336243      0.588465     Biso  1.000000 Nb
   Nb37       1.0     0.007665      0.505908      0.505772     Biso  1.000000 Nb
   Nb38       1.0     0.000354      0.502625      0.754732     Biso  1.000000 Nb
   Nb39       1.0     0.333625      0.668614      0.671644     Biso  1.000000 Nb
   Nb40       1.0     0.333057      0.669644      0.921253     Biso  1.000000 Nb
   Nb41       1.0     0.166705      0.835961      0.837987     Biso  1.000000 Nb
   Nb42       1.0     0.168059      0.836601      0.588608     Biso  1.000000 Nb
   Nb43       1.0     0.499075      0.503352      0.505611     Biso  1.000000 Nb
   Nb44       1.0     0.500650      0.502762      0.754839     Biso  1.000000 Nb
   Nb45       1.0     0.833953      0.669616      0.671517     Biso  1.000000 Nb
   Nb46       1.0     0.833083      0.669708      0.921228     Biso  1.000000 Nb
   Nb47       1.0     0.666673      0.836038      0.837999     Biso  1.000000 Nb
   Nb48       1.0     0.666255      0.835423      0.588496     Biso  1.000000 Nb
   N1         1.0     0.486812      0.339675      0.448126     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_Q4


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0    -0.016684     -0.005620      0.148465     Biso  1.000000 Li
   Li2        1.0    -0.018470     -0.007148      0.399581     Biso  1.000000 Li
   Li3        1.0     0.311260      0.157694      0.310279     Biso  1.000000 Li
   Li4        1.0     0.317448      0.160206      0.065155     Biso  1.000000 Li
   Li5        1.0     0.154254      0.324152      0.482707     Biso  1.000000 Li
   Li6        1.0     0.149471      0.327173      0.230863     Biso  1.000000 Li
   Li7        1.0     0.483045     -0.006574      0.148517     Biso  1.000000 Li
   Li8        1.0     0.487005     -0.006554      0.400057     Biso  1.000000 Li
   Li9        1.0     0.812985      0.157199      0.315241     Biso  1.000000 Li
   Li10       1.0     0.817416      0.160346      0.065115     Biso  1.000000 Li
   Li11       1.0     0.651011      0.326028      0.482335     Biso  1.000000 Li
   Li12       1.0     0.648214      0.326346      0.232227     Biso  1.000000 Li
   Li13       1.0    -0.015882      0.494464      0.147946     Biso  1.000000 Li
   Li14       1.0    -0.016328      0.496310      0.398385     Biso  1.000000 Li
   Li15       1.0     0.315039      0.661002      0.315030     Biso  1.000000 Li
   Li16       1.0     0.317371      0.660277      0.065262     Biso  1.000000 Li
   Li17       1.0     0.152648      0.828426      0.483444     Biso  1.000000 Li
   Li18       1.0     0.150989      0.829668      0.231615     Biso  1.000000 Li
   Li19       1.0     0.482631      0.493205      0.148698     Biso  1.000000 Li
   Li20       1.0     0.503206      0.510577      0.401675     Biso  1.000000 Li
   Li21       1.0     0.816108      0.660510      0.316141     Biso  1.000000 Li
   Li22       1.0     0.817525      0.660309      0.064913     Biso  1.000000 Li
   Li23       1.0     0.651704      0.826459      0.481920     Biso  1.000000 Li
   Li24       1.0     0.649465      0.826649      0.232147     Biso  1.000000 Li
   Li25       1.0    -0.013219     -0.006873      0.649236     Biso  1.000000 Li
   Li26       1.0    -0.014745     -0.006526      0.898705     Biso  1.000000 Li
   Li27       1.0     0.319194      0.160144      0.815486     Biso  1.000000 Li
   Li28       1.0     0.318861      0.159163      0.565432     Biso  1.000000 Li
   Li29       1.0     0.151480      0.327001      0.981873     Biso  1.000000 Li
   Li30       1.0     0.153076      0.326919      0.732250     Biso  1.000000 Li
   Li31       1.0     0.486814     -0.006960      0.649089     Biso  1.000000 Li
   Li32       1.0     0.485299     -0.006535      0.898674     Biso  1.000000 Li
   Li33       1.0     0.819069      0.160142      0.815409     Biso  1.000000 Li
   Li34       1.0     0.818693      0.160144      0.566054     Biso  1.000000 Li
   Li35       1.0     0.651531      0.327089      0.981875     Biso  1.000000 Li
   Li36       1.0     0.652897      0.326397      0.732369     Biso  1.000000 Li
   Li37       1.0    -0.013703      0.493240      0.649147     Biso  1.000000 Li
   Li38       1.0    -0.014825      0.493428      0.898686     Biso  1.000000 Li
   Li39       1.0     0.319176      0.660138      0.815402     Biso  1.000000 Li
   Li40       1.0     0.319086      0.660122      0.565585     Biso  1.000000 Li
   Li41       1.0     0.151467      0.827038      0.981921     Biso  1.000000 Li
   Li42       1.0     0.152876      0.826752      0.732242     Biso  1.000000 Li
   Li43       1.0     0.486232      0.492678      0.649265     Biso  1.000000 Li
   Li44       1.0     0.485247      0.493459      0.898691     Biso  1.000000 Li
   Li45       1.0     0.819177      0.660047      0.815423     Biso  1.000000 Li
   Li46       1.0     0.820129      0.659347      0.565839     Biso  1.000000 Li
   Li47       1.0     0.651574      0.827069      0.981802     Biso  1.000000 Li
   Li48       1.0     0.652862      0.826748      0.732279     Biso  1.000000 Li
   O1         1.0     0.003765      0.166698      0.038996     Biso  1.000000 O
   O2         1.0     0.311484      0.340183      0.039120     Biso  1.000000 O
   O3         1.0     0.138071      0.474213      0.039008     Biso  1.000000 O
   O4         1.0     0.308207      0.476158      0.287683     Biso  1.000000 O
   O5         1.0     0.132640      0.169053      0.287810     Biso  1.000000 O
   O6         1.0    -0.000798      0.341913      0.288490     Biso  1.000000 O
   O7         1.0     0.336702      0.333412      0.205466     Biso  1.000000 O
   O8         1.0     0.143241      0.007669      0.205723     Biso  1.000000 O
   O9         1.0     0.469701      0.140745      0.205596     Biso  1.000000 O
   O10        1.0     0.141709      0.121413      0.459898     Biso  1.000000 O
   O11        1.0     0.470528      0.335302      0.455739     Biso  1.000000 O
   O12        1.0     0.339931      0.008679      0.456558     Biso  1.000000 O
   O13        1.0     0.170314      0.006404      0.372093     Biso  1.000000 O
   O14        1.0     0.482678      0.169721      0.373993     Biso  1.000000 O
   O15        1.0     0.477610      0.307741      0.122248     Biso  1.000000 O
   O16        1.0     0.303976      0.000215      0.122251     Biso  1.000000 O
   O17        1.0     0.169609      0.173483      0.122237     Biso  1.000000 O
   O18        1.0     0.503949      0.166697      0.038941     Biso  1.000000 O
   O19        1.0     0.811665      0.340265      0.039106     Biso  1.000000 O
   O20        1.0     0.638077      0.474163      0.038966     Biso  1.000000 O
   O21        1.0     0.809899      0.475438      0.288936     Biso  1.000000 O
   O22        1.0     0.636612      0.166755      0.288782     Biso  1.000000 O
   O23        1.0     0.502049      0.339164      0.289011     Biso  1.000000 O
   O24        1.0     0.835293      0.334158      0.205489     Biso  1.000000 O
   O25        1.0     0.643165      0.006941      0.205731     Biso  1.000000 O
   O26        1.0     0.968933      0.141029      0.205161     Biso  1.000000 O
   O27        1.0     0.648287      0.142351      0.456412     Biso  1.000000 O
   O28        1.0     0.976135      0.332825      0.455217     Biso  1.000000 O
   O29        1.0     0.839334      0.007385      0.456055     Biso  1.000000 O
   O30        1.0     0.668436     -0.001547      0.372872     Biso  1.000000 O
   O31        1.0     0.968598      0.166538      0.369445     Biso  1.000000 O
   O32        1.0     0.805691      0.308435      0.372209     Biso  1.000000 O
   O33        1.0     0.977307      0.307713      0.122289     Biso  1.000000 O
   O34        1.0     0.803392      0.000104      0.122252     Biso  1.000000 O
   O35        1.0     0.669337      0.173110      0.122142     Biso  1.000000 O
   O36        1.0     0.004001      0.666744      0.038970     Biso  1.000000 O
   O37        1.0     0.311642      0.840253      0.039088     Biso  1.000000 O
   O38        1.0     0.138153      0.974268      0.038962     Biso  1.000000 O
   O39        1.0     0.309417      0.975079      0.288367     Biso  1.000000 O
   O40        1.0     0.135508      0.669680      0.288896     Biso  1.000000 O
   O41        1.0     0.002256      0.842387      0.289344     Biso  1.000000 O
   O42        1.0     0.336403      0.833537      0.205554     Biso  1.000000 O
   O43        1.0     0.143391      0.507639      0.205522     Biso  1.000000 O
   O44        1.0     0.470713      0.641001      0.205506     Biso  1.000000 O
   O45        1.0     0.142699      0.642158      0.455520     Biso  1.000000 O
   O46        1.0     0.472044      0.837932      0.455095     Biso  1.000000 O
   O47        1.0     0.341581      0.523129      0.460406     Biso  1.000000 O
   O48        1.0     0.169724      0.513272      0.369142     Biso  1.000000 O
   O49        1.0     0.476114      0.672736      0.372973     Biso  1.000000 O
   O50        1.0     0.305632      0.815604      0.372670     Biso  1.000000 O
   O51        1.0     0.477685      0.807599      0.122291     Biso  1.000000 O
   O52        1.0     0.303721      0.499979      0.122356     Biso  1.000000 O
   O53        1.0     0.170133      0.673778      0.122276     Biso  1.000000 O
   O54        1.0     0.503708      0.666537      0.038990     Biso  1.000000 O
   O55        1.0     0.811641      0.840173      0.039100     Biso  1.000000 O
   O56        1.0     0.638013      0.973912      0.038943     Biso  1.000000 O
   O57        1.0     0.806733      0.971834      0.288676     Biso  1.000000 O
   O58        1.0     0.635617      0.665570      0.289465     Biso  1.000000 O
   O59        1.0     0.501208      0.839873      0.289429     Biso  1.000000 O
   O60        1.0     0.835185      0.833411      0.205267     Biso  1.000000 O
   O61        1.0     0.643819      0.507210      0.205786     Biso  1.000000 O
   O62        1.0     0.970526      0.642433      0.205259     Biso  1.000000 O
   O63        1.0     0.644581      0.639143      0.455899     Biso  1.000000 O
   O64        1.0     0.968735      0.826747      0.457990     Biso  1.000000 O
   O65        1.0     0.836865      0.503032      0.455678     Biso  1.000000 O
   O66        1.0     0.671578      0.499154      0.372509     Biso  1.000000 O
   O67        1.0     0.978809      0.677367      0.372554     Biso  1.000000 O
   O68        1.0     0.802073      0.806348      0.373344     Biso  1.000000 O
   O69        1.0     0.977635      0.808015      0.122266     Biso  1.000000 O
   O70        1.0     0.804066      0.500166      0.122247     Biso  1.000000 O
   O71        1.0     0.669632      0.672985      0.122147     Biso  1.000000 O
   O72        1.0     0.003147      0.165419      0.540361     Biso  1.000000 O
   O73        1.0     0.312007      0.338790      0.539053     Biso  1.000000 O
   O74        1.0     0.138729      0.472657      0.539439     Biso  1.000000 O
   O75        1.0     0.312831      0.473843      0.789366     Biso  1.000000 O
   O76        1.0     0.139586      0.166329      0.789434     Biso  1.000000 O
   O77        1.0     0.005391      0.339526      0.789293     Biso  1.000000 O
   O78        1.0     0.339094      0.332879      0.706093     Biso  1.000000 O
   O79        1.0     0.146516      0.006622      0.706108     Biso  1.000000 O
   O80        1.0     0.473197      0.140654      0.706137     Biso  1.000000 O
   O81        1.0     0.145521      0.140745      0.955832     Biso  1.000000 O
   O82        1.0     0.471869      0.333192      0.955816     Biso  1.000000 O
   O83        1.0     0.337933      0.006607      0.955714     Biso  1.000000 O
   O84        1.0     0.171500     -0.000296      0.872580     Biso  1.000000 O
   O85        1.0     0.479267      0.173259      0.872620     Biso  1.000000 O
   O86        1.0     0.305806      0.307329      0.872546     Biso  1.000000 O
   O87        1.0     0.479930      0.306640      0.622764     Biso  1.000000 O
   O88        1.0     0.306688     -0.001413      0.623249     Biso  1.000000 O
   O89        1.0     0.172588      0.173065      0.622765     Biso  1.000000 O
   O90        1.0     0.505782      0.167166      0.539229     Biso  1.000000 O
   O91        1.0     0.812955      0.339559      0.539311     Biso  1.000000 O
   O92        1.0     0.640450      0.474601      0.539790     Biso  1.000000 O
   O93        1.0     0.813150      0.473824      0.789398     Biso  1.000000 O
   O94        1.0     0.639399      0.166415      0.789354     Biso  1.000000 O
   O95        1.0     0.505272      0.339678      0.789387     Biso  1.000000 O
   O96        1.0     0.839080      0.332913      0.706143     Biso  1.000000 O
   O97        1.0     0.646634      0.006633      0.706158     Biso  1.000000 O
   O98        1.0     0.973318      0.140557      0.706189     Biso  1.000000 O
   O99        1.0     0.645639      0.140795      0.955834     Biso  1.000000 O
   O100       1.0     0.972003      0.333294      0.955821     Biso  1.000000 O
   O101       1.0     0.837939      0.006633      0.955701     Biso  1.000000 O
   O102       1.0     0.671472     -0.000291      0.872576     Biso  1.000000 O
   O103       1.0     0.979229      0.173218      0.872607     Biso  1.000000 O
   O104       1.0     0.805825      0.307263      0.872522     Biso  1.000000 O
   O105       1.0     0.980448      0.307802      0.623160     Biso  1.000000 O
   O106       1.0     0.807088     -0.000330      0.623114     Biso  1.000000 O
   O107       1.0     0.672713      0.172693      0.622721     Biso  1.000000 O
   O108       1.0     0.005888      0.664165      0.539871     Biso  1.000000 O
   O109       1.0     0.313171      0.840352      0.539594     Biso  1.000000 O
   O110       1.0     0.136203      0.970536      0.541371     Biso  1.000000 O
   O111       1.0     0.312840      0.973956      0.789326     Biso  1.000000 O
   O112       1.0     0.139550      0.666439      0.789413     Biso  1.000000 O
   O113       1.0     0.005433      0.839692      0.789318     Biso  1.000000 O
   O114       1.0     0.339016      0.832871      0.706148     Biso  1.000000 O
   O115       1.0     0.147066      0.506705      0.706242     Biso  1.000000 O
   O116       1.0     0.473303      0.640220      0.706127     Biso  1.000000 O
   O117       1.0     0.145590      0.640855      0.955819     Biso  1.000000 O
   O118       1.0     0.471962      0.833234      0.955777     Biso  1.000000 O
   O119       1.0     0.337883      0.506568      0.955687     Biso  1.000000 O
   O120       1.0     0.171496      0.499743      0.872561     Biso  1.000000 O
   O121       1.0     0.479240      0.673222      0.872593     Biso  1.000000 O
   O122       1.0     0.305868      0.807389      0.872531     Biso  1.000000 O
   O123       1.0     0.480141      0.807139      0.622970     Biso  1.000000 O
   O124       1.0     0.306962      0.499075      0.622928     Biso  1.000000 O
   O125       1.0     0.172350      0.671364      0.622856     Biso  1.000000 O
   O126       1.0     0.504894      0.666331      0.540498     Biso  1.000000 O
   O127       1.0     0.808236      0.834590      0.539612     Biso  1.000000 O
   O128       1.0     0.639783      0.973695      0.539629     Biso  1.000000 O
   O129       1.0     0.812995      0.973972      0.789358     Biso  1.000000 O
   O130       1.0     0.639477      0.666424      0.789390     Biso  1.000000 O
   O131       1.0     0.505444      0.839843      0.789302     Biso  1.000000 O
   O132       1.0     0.838955      0.832614      0.706293     Biso  1.000000 O
   O133       1.0     0.646410      0.505605      0.706399     Biso  1.000000 O
   O134       1.0     0.973258      0.640275      0.706202     Biso  1.000000 O
   O135       1.0     0.645516      0.640776      0.955837     Biso  1.000000 O
   O136       1.0     0.971899      0.833221      0.955819     Biso  1.000000 O
   O137       1.0     0.837880      0.506619      0.955704     Biso  1.000000 O
   O138       1.0     0.671507      0.499741      0.872569     Biso  1.000000 O
   O139       1.0     0.979225      0.673257      0.872603     Biso  1.000000 O
   O140       1.0     0.805811      0.807334      0.872534     Biso  1.000000 O
   O141       1.0     0.979599      0.805900      0.623352     Biso  1.000000 O
   O142       1.0     0.805964      0.498923      0.623009     Biso  1.000000 O
   O143       1.0     0.671838      0.672509      0.623550     Biso  1.000000 O
   O144       1.0     0.246476      0.325562      0.402914     Biso  1.000000 O
   Nb1        1.0    -0.015674     -0.006458      0.007328     Biso  1.000000 Nb
   Nb2        1.0    -0.018692     -0.005946      0.257044     Biso  1.000000 Nb
   Nb3        1.0     0.316516      0.160059      0.173766     Biso  1.000000 Nb
   Nb4        1.0     0.319965      0.159187      0.424254     Biso  1.000000 Nb
   Nb5        1.0     0.136910      0.331368      0.338673     Biso  1.000000 Nb
   Nb6        1.0     0.150173      0.327035      0.090548     Biso  1.000000 Nb
   Nb7        1.0     0.483949     -0.006571      0.007267     Biso  1.000000 Nb
   Nb8        1.0     0.483521     -0.007080      0.257183     Biso  1.000000 Nb
   Nb9        1.0     0.815741      0.161447      0.173812     Biso  1.000000 Nb
   Nb10       1.0     0.819432      0.160476      0.424105     Biso  1.000000 Nb
   Nb11       1.0     0.649390      0.324601      0.341141     Biso  1.000000 Nb
   Nb12       1.0     0.650323      0.327360      0.090498     Biso  1.000000 Nb
   Nb13       1.0    -0.015700      0.493491      0.007295     Biso  1.000000 Nb
   Nb14       1.0    -0.018115      0.499747      0.256280     Biso  1.000000 Nb
   Nb15       1.0     0.316844      0.660096      0.173943     Biso  1.000000 Nb
   Nb16       1.0     0.316463      0.663660      0.423797     Biso  1.000000 Nb
   Nb17       1.0     0.151872      0.831627      0.340706     Biso  1.000000 Nb
   Nb18       1.0     0.150106      0.827044      0.090612     Biso  1.000000 Nb
   Nb19       1.0     0.484076      0.493532      0.007322     Biso  1.000000 Nb
   Nb20       1.0     0.481578      0.493221      0.257703     Biso  1.000000 Nb
   Nb21       1.0     0.813998      0.660289      0.173437     Biso  1.000000 Nb
   Nb22       1.0     0.820014      0.658997      0.424775     Biso  1.000000 Nb
   Nb23       1.0     0.650270      0.826740      0.341133     Biso  1.000000 Nb
   Nb24       1.0     0.650411      0.827830      0.090428     Biso  1.000000 Nb
   Nb25       1.0    -0.015427     -0.007418      0.509193     Biso  1.000000 Nb
   Nb26       1.0    -0.013997     -0.006459      0.757716     Biso  1.000000 Nb
   Nb27       1.0     0.319597      0.159969      0.674371     Biso  1.000000 Nb
   Nb28       1.0     0.318358      0.160453      0.924048     Biso  1.000000 Nb
   Nb29       1.0     0.151892      0.326665      0.840874     Biso  1.000000 Nb
   Nb30       1.0     0.152887      0.326943      0.591309     Biso  1.000000 Nb
   Nb31       1.0     0.486835     -0.006721      0.508003     Biso  1.000000 Nb
   Nb32       1.0     0.485779     -0.006483      0.757656     Biso  1.000000 Nb
   Nb33       1.0     0.819709      0.159904      0.674498     Biso  1.000000 Nb
   Nb34       1.0     0.818397      0.160430      0.924069     Biso  1.000000 Nb
   Nb35       1.0     0.652017      0.326761      0.840866     Biso  1.000000 Nb
   Nb36       1.0     0.653039      0.326202      0.591092     Biso  1.000000 Nb
   Nb37       1.0    -0.013901      0.492576      0.507467     Biso  1.000000 Nb
   Nb38       1.0    -0.013787      0.493515      0.757645     Biso  1.000000 Nb
   Nb39       1.0     0.319954      0.660199      0.674341     Biso  1.000000 Nb
   Nb40       1.0     0.318342      0.660408      0.924043     Biso  1.000000 Nb
   Nb41       1.0     0.151927      0.826664      0.840878     Biso  1.000000 Nb
   Nb42       1.0     0.152759      0.825903      0.591686     Biso  1.000000 Nb
   Nb43       1.0     0.486911      0.494770      0.508662     Biso  1.000000 Nb
   Nb44       1.0     0.485879      0.493488      0.757717     Biso  1.000000 Nb
   Nb45       1.0     0.819071      0.659314      0.674702     Biso  1.000000 Nb
   Nb46       1.0     0.818313      0.660419      0.924072     Biso  1.000000 Nb
   Nb47       1.0     0.651964      0.826728      0.840875     Biso  1.000000 Nb
   Nb48       1.0     0.653935      0.826221      0.591451     Biso  1.000000 Nb
   N1         1.0     0.320145      0.313803      0.364793     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_Q5


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.997247      0.998385      0.141598     Biso  1.000000 Li
   Li2        1.0     0.999292      0.001486      0.391692     Biso  1.000000 Li
   Li3        1.0     0.332436      0.164213      0.307733     Biso  1.000000 Li
   Li4        1.0     0.333141      0.165997      0.057425     Biso  1.000000 Li
   Li5        1.0     0.166804      0.334509      0.475527     Biso  1.000000 Li
   Li6        1.0     0.162345      0.332851      0.224707     Biso  1.000000 Li
   Li7        1.0     0.500309      0.998219      0.140988     Biso  1.000000 Li
   Li8        1.0     0.501309      0.000848      0.392858     Biso  1.000000 Li
   Li9        1.0     0.836023      0.170573      0.309636     Biso  1.000000 Li
   Li10       1.0     0.832078      0.165928      0.057869     Biso  1.000000 Li
   Li11       1.0     0.667150      0.334765      0.475105     Biso  1.000000 Li
   Li12       1.0     0.664107      0.330932      0.224282     Biso  1.000000 Li
   Li13       1.0     0.998559      0.499447      0.141523     Biso  1.000000 Li
   Li14       1.0     0.999913      0.501428      0.391410     Biso  1.000000 Li
   Li15       1.0     0.330894      0.665209      0.308684     Biso  1.000000 Li
   Li16       1.0     0.332278      0.665306      0.057853     Biso  1.000000 Li
   Li17       1.0     0.168143      0.836404      0.475296     Biso  1.000000 Li
   Li18       1.0     0.164995      0.832232      0.225520     Biso  1.000000 Li
   Li19       1.0     0.498818      0.498876      0.140143     Biso  1.000000 Li
   Li20       1.0     0.502678      0.506744      0.392019     Biso  1.000000 Li
   Li21       1.0     0.851831      0.669469      0.310758     Biso  1.000000 Li
   Li22       1.0     0.831653      0.665789      0.058058     Biso  1.000000 Li
   Li23       1.0     0.666711      0.835386      0.474893     Biso  1.000000 Li
   Li24       1.0     0.660560      0.830900      0.219616     Biso  1.000000 Li
   Li25       1.0     0.000697      0.001649      0.641870     Biso  1.000000 Li
   Li26       1.0     0.999907      0.999933      0.891356     Biso  1.000000 Li
   Li27       1.0     0.333401      0.166877      0.808144     Biso  1.000000 Li
   Li28       1.0     0.334356      0.168730      0.558577     Biso  1.000000 Li
   Li29       1.0     0.166008      0.332741      0.974638     Biso  1.000000 Li
   Li30       1.0     0.167114      0.334057      0.724991     Biso  1.000000 Li
   Li31       1.0     0.500637      0.001204      0.641793     Biso  1.000000 Li
   Li32       1.0     0.499819      0.999835      0.891376     Biso  1.000000 Li
   Li33       1.0     0.833515      0.166888      0.808144     Biso  1.000000 Li
   Li34       1.0     0.834887      0.169489      0.558496     Biso  1.000000 Li
   Li35       1.0     0.666056      0.332836      0.974739     Biso  1.000000 Li
   Li36       1.0     0.667232      0.334213      0.724978     Biso  1.000000 Li
   Li37       1.0     0.000491      0.501211      0.641749     Biso  1.000000 Li
   Li38       1.0     0.999916      0.499929      0.891310     Biso  1.000000 Li
   Li39       1.0     0.333491      0.666963      0.808189     Biso  1.000000 Li
   Li40       1.0     0.334732      0.669165      0.558644     Biso  1.000000 Li
   Li41       1.0     0.166211      0.832954      0.974456     Biso  1.000000 Li
   Li42       1.0     0.167241      0.834293      0.724987     Biso  1.000000 Li
   Li43       1.0     0.500896      0.501190      0.641762     Biso  1.000000 Li
   Li44       1.0     0.499882      0.499945      0.891349     Biso  1.000000 Li
   Li45       1.0     0.833455      0.666875      0.808151     Biso  1.000000 Li
   Li46       1.0     0.834021      0.668973      0.558813     Biso  1.000000 Li
   Li47       1.0     0.666126      0.833006      0.974651     Biso  1.000000 Li
   Li48       1.0     0.667223      0.834196      0.725046     Biso  1.000000 Li
   O1         1.0     0.018425      0.172355      0.030953     Biso  1.000000 O
   O2         1.0     0.326025      0.345676      0.031119     Biso  1.000000 O
   O3         1.0     0.152373      0.479431      0.031081     Biso  1.000000 O
   O4         1.0     0.317387      0.478492      0.278213     Biso  1.000000 O
   O5         1.0     0.154335      0.173888      0.280958     Biso  1.000000 O
   O6         1.0     0.017094      0.346498      0.281510     Biso  1.000000 O
   O7         1.0     0.348417      0.334145      0.197248     Biso  1.000000 O
   O8         1.0     0.158950      0.011076      0.197639     Biso  1.000000 O
   O9         1.0     0.484704      0.142472      0.197754     Biso  1.000000 O
   O10        1.0     0.160941      0.149526      0.448103     Biso  1.000000 O
   O11        1.0     0.487049      0.342371      0.448215     Biso  1.000000 O
   O12        1.0     0.353825      0.017699      0.448723     Biso  1.000000 O
   O13        1.0     0.185423      0.010457      0.364431     Biso  1.000000 O
   O14        1.0     0.491202      0.177359      0.364345     Biso  1.000000 O
   O15        1.0     0.324202      0.319602      0.364093     Biso  1.000000 O
   O16        1.0     0.492186      0.311891      0.114200     Biso  1.000000 O
   O17        1.0     0.319626      0.004637      0.114137     Biso  1.000000 O
   O18        1.0     0.184463      0.177565      0.114296     Biso  1.000000 O
   O19        1.0     0.519147      0.172544      0.031028     Biso  1.000000 O
   O20        1.0     0.826335      0.346075      0.031050     Biso  1.000000 O
   O21        1.0     0.652604      0.479811      0.031107     Biso  1.000000 O
   O22        1.0     0.824967      0.479652      0.281728     Biso  1.000000 O
   O23        1.0     0.654326      0.166716      0.281500     Biso  1.000000 O
   O24        1.0     0.519114      0.334428      0.277991     Biso  1.000000 O
   O25        1.0     0.850248      0.338320      0.198031     Biso  1.000000 O
   O26        1.0     0.658295      0.011342      0.196969     Biso  1.000000 O
   O27        1.0     0.985919      0.146569      0.197407     Biso  1.000000 O
   O28        1.0     0.661243      0.148753      0.448390     Biso  1.000000 O
   O29        1.0     0.988020      0.342022      0.448488     Biso  1.000000 O
   O30        1.0     0.853851      0.014363      0.447997     Biso  1.000000 O
   O31        1.0     0.688111      0.007117      0.365423     Biso  1.000000 O
   O32        1.0     0.996502      0.182587      0.365101     Biso  1.000000 O
   O33        1.0     0.820121      0.310514      0.364062     Biso  1.000000 O
   O34        1.0     0.992126      0.312762      0.114444     Biso  1.000000 O
   O35        1.0     0.818709      0.005596      0.114342     Biso  1.000000 O
   O36        1.0     0.685638      0.179334      0.114268     Biso  1.000000 O
   O37        1.0     0.018764      0.672770      0.030980     Biso  1.000000 O
   O38        1.0     0.326307      0.845628      0.031064     Biso  1.000000 O
   O39        1.0     0.152964      0.979942      0.031105     Biso  1.000000 O
   O40        1.0     0.328062      0.978090      0.281458     Biso  1.000000 O
   O41        1.0     0.150909      0.672629      0.282011     Biso  1.000000 O
   O42        1.0     0.020859      0.849527      0.281200     Biso  1.000000 O
   O43        1.0     0.351130      0.836762      0.198079     Biso  1.000000 O
   O44        1.0     0.155587      0.511575      0.197349     Biso  1.000000 O
   O45        1.0     0.481994      0.640652      0.196556     Biso  1.000000 O
   O46        1.0     0.156568      0.649226      0.448353     Biso  1.000000 O
   O47        1.0     0.484453      0.841964      0.450149     Biso  1.000000 O
   O48        1.0     0.351661      0.513986      0.449059     Biso  1.000000 O
   O49        1.0     0.187453      0.508615      0.364719     Biso  1.000000 O
   O50        1.0     0.490023      0.696498      0.368424     Biso  1.000000 O
   O51        1.0     0.317448      0.818689      0.366766     Biso  1.000000 O
   O52        1.0     0.492002      0.811958      0.114466     Biso  1.000000 O
   O53        1.0     0.318017      0.504447      0.114002     Biso  1.000000 O
   O54        1.0     0.184322      0.678171      0.114062     Biso  1.000000 O
   O55        1.0     0.518565      0.672319      0.031010     Biso  1.000000 O
   O56        1.0     0.826251      0.845888      0.031033     Biso  1.000000 O
   O57        1.0     0.652856      0.979852      0.031031     Biso  1.000000 O
   O58        1.0     0.831447      0.989913      0.282594     Biso  1.000000 O
   O59        1.0     0.520163      0.840021      0.280388     Biso  1.000000 O
   O60        1.0     0.851257      0.839965      0.197435     Biso  1.000000 O
   O61        1.0     0.656760      0.507672      0.195912     Biso  1.000000 O
   O62        1.0     0.984524      0.646746      0.198191     Biso  1.000000 O
   O63        1.0     0.660202      0.649315      0.447796     Biso  1.000000 O
   O64        1.0     0.988861      0.842043      0.448531     Biso  1.000000 O
   O65        1.0     0.853172      0.514769      0.449178     Biso  1.000000 O
   O66        1.0     0.689790      0.495923      0.368798     Biso  1.000000 O
   O67        1.0     0.993210      0.681748      0.364692     Biso  1.000000 O
   O68        1.0     0.819434      0.812116      0.364437     Biso  1.000000 O
   O69        1.0     0.992746      0.812956      0.114474     Biso  1.000000 O
   O70        1.0     0.819902      0.506388      0.114171     Biso  1.000000 O
   O71        1.0     0.685656      0.679633      0.114138     Biso  1.000000 O
   O72        1.0     0.020819      0.175692      0.531552     Biso  1.000000 O
   O73        1.0     0.328225      0.348402      0.531947     Biso  1.000000 O
   O74        1.0     0.154909      0.482928      0.531987     Biso  1.000000 O
   O75        1.0     0.327169      0.480967      0.781481     Biso  1.000000 O
   O76        1.0     0.153931      0.173702      0.781429     Biso  1.000000 O
   O77        1.0     0.019754      0.346875      0.781436     Biso  1.000000 O
   O78        1.0     0.353410      0.341113      0.698180     Biso  1.000000 O
   O79        1.0     0.160933      0.014309      0.698222     Biso  1.000000 O
   O80        1.0     0.487573      0.148208      0.698298     Biso  1.000000 O
   O81        1.0     0.159945      0.146948      0.947844     Biso  1.000000 O
   O82        1.0     0.486739      0.339580      0.947792     Biso  1.000000 O
   O83        1.0     0.352537      0.012708      0.947765     Biso  1.000000 O
   O84        1.0     0.186194      0.006602      0.864604     Biso  1.000000 O
   O85        1.0     0.493610      0.179844      0.864621     Biso  1.000000 O
   O86        1.0     0.320326      0.313841      0.864635     Biso  1.000000 O
   O87        1.0     0.494707      0.315318      0.615093     Biso  1.000000 O
   O88        1.0     0.321218      0.008371      0.615097     Biso  1.000000 O
   O89        1.0     0.187005      0.181481      0.615038     Biso  1.000000 O
   O90        1.0     0.520582      0.176908      0.531631     Biso  1.000000 O
   O91        1.0     0.828075      0.348977      0.531757     Biso  1.000000 O
   O92        1.0     0.654722      0.483463      0.531829     Biso  1.000000 O
   O93        1.0     0.827243      0.480893      0.781453     Biso  1.000000 O
   O94        1.0     0.653996      0.173641      0.781452     Biso  1.000000 O
   O95        1.0     0.519749      0.346908      0.781437     Biso  1.000000 O
   O96        1.0     0.853380      0.340895      0.698150     Biso  1.000000 O
   O97        1.0     0.660685      0.013947      0.698185     Biso  1.000000 O
   O98        1.0     0.987414      0.148102      0.698232     Biso  1.000000 O
   O99        1.0     0.659938      0.147001      0.947810     Biso  1.000000 O
   O100       1.0     0.986716      0.339819      0.947775     Biso  1.000000 O
   O101       1.0     0.852510      0.012746      0.947758     Biso  1.000000 O
   O102       1.0     0.686274      0.006703      0.864606     Biso  1.000000 O
   O103       1.0     0.993614      0.179881      0.864646     Biso  1.000000 O
   O104       1.0     0.820322      0.313899      0.864635     Biso  1.000000 O
   O105       1.0     0.994282      0.315104      0.615037     Biso  1.000000 O
   O106       1.0     0.821091      0.007980      0.615012     Biso  1.000000 O
   O107       1.0     0.687012      0.181457      0.615026     Biso  1.000000 O
   O108       1.0     0.020078      0.675421      0.532267     Biso  1.000000 O
   O109       1.0     0.327422      0.849355      0.532146     Biso  1.000000 O
   O110       1.0     0.153889      0.982618      0.531895     Biso  1.000000 O
   O111       1.0     0.327234      0.980891      0.781480     Biso  1.000000 O
   O112       1.0     0.153919      0.673584      0.781447     Biso  1.000000 O
   O113       1.0     0.019809      0.846887      0.781419     Biso  1.000000 O
   O114       1.0     0.353413      0.840983      0.698189     Biso  1.000000 O
   O115       1.0     0.160804      0.513968      0.698198     Biso  1.000000 O
   O116       1.0     0.487595      0.648329      0.698303     Biso  1.000000 O
   O117       1.0     0.159924      0.647019      0.947828     Biso  1.000000 O
   O118       1.0     0.486813      0.839661      0.947744     Biso  1.000000 O
   O119       1.0     0.352320      0.512570      0.947781     Biso  1.000000 O
   O120       1.0     0.186197      0.506612      0.864600     Biso  1.000000 O
   O121       1.0     0.493625      0.679910      0.864645     Biso  1.000000 O
   O122       1.0     0.320170      0.813784      0.864644     Biso  1.000000 O
   O123       1.0     0.494216      0.815050      0.614970     Biso  1.000000 O
   O124       1.0     0.321271      0.508172      0.615066     Biso  1.000000 O
   O125       1.0     0.186853      0.681571      0.615172     Biso  1.000000 O
   O126       1.0     0.520806      0.675475      0.531542     Biso  1.000000 O
   O127       1.0     0.827830      0.848876      0.531612     Biso  1.000000 O
   O128       1.0     0.654610      0.983630      0.532123     Biso  1.000000 O
   O129       1.0     0.827329      0.980937      0.781499     Biso  1.000000 O
   O130       1.0     0.653888      0.673591      0.781486     Biso  1.000000 O
   O131       1.0     0.519823      0.846960      0.781441     Biso  1.000000 O
   O132       1.0     0.853201      0.840857      0.698258     Biso  1.000000 O
   O133       1.0     0.660651      0.514058      0.698218     Biso  1.000000 O
   O134       1.0     0.987452      0.648164      0.698279     Biso  1.000000 O
   O135       1.0     0.659769      0.646929      0.947837     Biso  1.000000 O
   O136       1.0     0.986738      0.839679      0.947787     Biso  1.000000 O
   O137       1.0     0.852298      0.512689      0.947790     Biso  1.000000 O
   O138       1.0     0.686186      0.506624      0.864601     Biso  1.000000 O
   O139       1.0     0.993529      0.679838      0.864642     Biso  1.000000 O
   O140       1.0     0.820263      0.813853      0.864652     Biso  1.000000 O
   O141       1.0     0.994119      0.815867      0.615250     Biso  1.000000 O
   O142       1.0     0.821108      0.508448      0.615021     Biso  1.000000 O
   O143       1.0     0.686986      0.681475      0.614985     Biso  1.000000 O
   O144       1.0     0.596668      0.600707      0.310988     Biso  1.000000 O
   Nb1        1.0     0.999129      0.999046      0.999571     Biso  1.000000 Nb
   Nb2        1.0     0.998380      0.001668      0.250019     Biso  1.000000 Nb
   Nb3        1.0     0.331126      0.159010      0.165334     Biso  1.000000 Nb
   Nb4        1.0     0.334098      0.169536      0.416577     Biso  1.000000 Nb
   Nb5        1.0     0.168110      0.335766      0.333079     Biso  1.000000 Nb
   Nb6        1.0     0.164945      0.330848      0.082910     Biso  1.000000 Nb
   Nb7        1.0     0.498884      0.999151      0.999651     Biso  1.000000 Nb
   Nb8        1.0     0.500789      0.996929      0.249712     Biso  1.000000 Nb
   Nb9        1.0     0.832728      0.167477      0.166150     Biso  1.000000 Nb
   Nb10       1.0     0.835056      0.169477      0.417116     Biso  1.000000 Nb
   Nb11       1.0     0.664988      0.329538      0.332862     Biso  1.000000 Nb
   Nb12       1.0     0.666045      0.333274      0.082935     Biso  1.000000 Nb
   Nb13       1.0     0.999355      0.498761      0.999496     Biso  1.000000 Nb
   Nb14       1.0     0.999043      0.500238      0.250106     Biso  1.000000 Nb
   Nb15       1.0     0.330177      0.664113      0.166055     Biso  1.000000 Nb
   Nb16       1.0     0.333250      0.668223      0.418017     Biso  1.000000 Nb
   Nb17       1.0     0.168452      0.837398      0.333850     Biso  1.000000 Nb
   Nb18       1.0     0.163250      0.830390      0.082510     Biso  1.000000 Nb
   Nb19       1.0     0.498964      0.499271      0.999599     Biso  1.000000 Nb
   Nb20       1.0     0.486424      0.483013      0.247442     Biso  1.000000 Nb
   Nb21       1.0     0.830460      0.664952      0.166630     Biso  1.000000 Nb
   Nb22       1.0     0.835039      0.668392      0.417638     Biso  1.000000 Nb
   Nb23       1.0     0.669143      0.837659      0.332939     Biso  1.000000 Nb
   Nb24       1.0     0.665492      0.833012      0.082817     Biso  1.000000 Nb
   Nb25       1.0     0.001050      0.002354      0.500187     Biso  1.000000 Nb
   Nb26       1.0     0.000316      0.000483      0.749973     Biso  1.000000 Nb
   Nb27       1.0     0.334265      0.167938      0.666797     Biso  1.000000 Nb
   Nb28       1.0     0.332909      0.166460      0.916399     Biso  1.000000 Nb
   Nb29       1.0     0.166621      0.333290      0.833224     Biso  1.000000 Nb
   Nb30       1.0     0.167543      0.335086      0.583651     Biso  1.000000 Nb
   Nb31       1.0     0.500804      0.002459      0.500771     Biso  1.000000 Nb
   Nb32       1.0     0.500239      0.000534      0.750026     Biso  1.000000 Nb
   Nb33       1.0     0.833809      0.167531      0.666817     Biso  1.000000 Nb
   Nb34       1.0     0.832608      0.166202      0.916393     Biso  1.000000 Nb
   Nb35       1.0     0.666669      0.333308      0.833217     Biso  1.000000 Nb
   Nb36       1.0     0.667881      0.334990      0.583455     Biso  1.000000 Nb
   Nb37       1.0     0.002170      0.503654      0.500462     Biso  1.000000 Nb
   Nb38       1.0     0.000260      0.500459      0.750002     Biso  1.000000 Nb
   Nb39       1.0     0.334041      0.667689      0.666873     Biso  1.000000 Nb
   Nb40       1.0     0.332969      0.666447      0.916406     Biso  1.000000 Nb
   Nb41       1.0     0.166556      0.833286      0.833215     Biso  1.000000 Nb
   Nb42       1.0     0.167009      0.835046      0.583848     Biso  1.000000 Nb
   Nb43       1.0     0.500890      0.501629      0.500362     Biso  1.000000 Nb
   Nb44       1.0     0.500123      0.500442      0.750032     Biso  1.000000 Nb
   Nb45       1.0     0.833882      0.667616      0.666878     Biso  1.000000 Nb
   Nb46       1.0     0.832718      0.666256      0.916441     Biso  1.000000 Nb
   Nb47       1.0     0.666740      0.833326      0.833197     Biso  1.000000 Nb
   Nb48       1.0     0.667458      0.834896      0.583524     Biso  1.000000 Nb
   N1         1.0     0.673480      0.682561      0.272548     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_Q6


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.999393      0.998891      0.141226     Biso  1.000000 Li
   Li2        1.0     0.000979      0.000525      0.391584     Biso  1.000000 Li
   Li3        1.0     0.329124      0.156948      0.303057     Biso  1.000000 Li
   Li4        1.0     0.332277      0.163928      0.058057     Biso  1.000000 Li
   Li5        1.0     0.167437      0.336940      0.474260     Biso  1.000000 Li
   Li6        1.0     0.166368      0.333136      0.222347     Biso  1.000000 Li
   Li7        1.0     0.497815      0.997076      0.141174     Biso  1.000000 Li
   Li8        1.0     0.500495      0.001417      0.391709     Biso  1.000000 Li
   Li9        1.0     0.822315      0.160965      0.308232     Biso  1.000000 Li
   Li10       1.0     0.833248      0.165656      0.057959     Biso  1.000000 Li
   Li11       1.0     0.667074      0.335726      0.474889     Biso  1.000000 Li
   Li12       1.0     0.662298      0.331401      0.221276     Biso  1.000000 Li
   Li13       1.0     0.000335      0.498896      0.140281     Biso  1.000000 Li
   Li14       1.0     0.993979      0.497745      0.391772     Biso  1.000000 Li
   Li15       1.0     0.334060      0.666982      0.307667     Biso  1.000000 Li
   Li16       1.0     0.332648      0.665486      0.058473     Biso  1.000000 Li
   Li17       1.0     0.168780      0.835101      0.475576     Biso  1.000000 Li
   Li18       1.0     0.170056      0.835197      0.224270     Biso  1.000000 Li
   Li19       1.0     0.499198      0.497356      0.143920     Biso  1.000000 Li
   Li20       1.0     0.523948      0.525947      0.397926     Biso  1.000000 Li
   Li21       1.0     0.836345      0.668335      0.309494     Biso  1.000000 Li
   Li22       1.0     0.833171      0.665598      0.057801     Biso  1.000000 Li
   Li23       1.0     0.667782      0.835366      0.474927     Biso  1.000000 Li
   Li24       1.0     0.663580      0.826891      0.225128     Biso  1.000000 Li
   Li25       1.0     0.000088      0.000547      0.641686     Biso  1.000000 Li
   Li26       1.0    -0.000316      0.999148      0.891482     Biso  1.000000 Li
   Li27       1.0     0.332907      0.166106      0.808140     Biso  1.000000 Li
   Li28       1.0     0.333564      0.167005      0.558656     Biso  1.000000 Li
   Li29       1.0     0.166158      0.331930      0.974801     Biso  1.000000 Li
   Li30       1.0     0.166374      0.333178      0.724978     Biso  1.000000 Li
   Li31       1.0     0.499807      0.000281      0.641726     Biso  1.000000 Li
   Li32       1.0     0.499690     -0.000827      0.891451     Biso  1.000000 Li
   Li33       1.0     0.832921      0.166195      0.808225     Biso  1.000000 Li
   Li34       1.0     0.833801      0.167162      0.558286     Biso  1.000000 Li
   Li35       1.0     0.666267      0.332301      0.974852     Biso  1.000000 Li
   Li36       1.0     0.666425      0.333270      0.724983     Biso  1.000000 Li
   Li37       1.0     0.999871      0.500668      0.641669     Biso  1.000000 Li
   Li38       1.0    -0.000139      0.499212      0.891481     Biso  1.000000 Li
   Li39       1.0     0.332845      0.666127      0.808239     Biso  1.000000 Li
   Li40       1.0     0.334036      0.667481      0.558459     Biso  1.000000 Li
   Li41       1.0     0.165971      0.832238      0.974913     Biso  1.000000 Li
   Li42       1.0     0.166446      0.833108      0.724922     Biso  1.000000 Li
   Li43       1.0     0.500013      0.500651      0.641564     Biso  1.000000 Li
   Li44       1.0     0.499787      0.499236      0.891500     Biso  1.000000 Li
   Li45       1.0     0.832831      0.666109      0.808199     Biso  1.000000 Li
   Li46       1.0     0.833492      0.667498      0.558343     Biso  1.000000 Li
   Li47       1.0     0.666247      0.832194      0.974640     Biso  1.000000 Li
   Li48       1.0     0.666393      0.833053      0.724993     Biso  1.000000 Li
   O1         1.0     0.019353      0.171725      0.031120     Biso  1.000000 O
   O2         1.0     0.326422      0.344561      0.031135     Biso  1.000000 O
   O3         1.0     0.153411      0.479301      0.031340     Biso  1.000000 O
   O4         1.0     0.312130      0.476633      0.278595     Biso  1.000000 O
   O5         1.0     0.150190      0.171669      0.280608     Biso  1.000000 O
   O6         1.0     0.007122      0.340325      0.278659     Biso  1.000000 O
   O7         1.0     0.353524      0.335790      0.198811     Biso  1.000000 O
   O8         1.0     0.159288      0.011180      0.197927     Biso  1.000000 O
   O9         1.0     0.485851      0.140348      0.196207     Biso  1.000000 O
   O10        1.0     0.161750      0.153435      0.446943     Biso  1.000000 O
   O11        1.0     0.488514      0.344062      0.446568     Biso  1.000000 O
   O12        1.0     0.353825      0.013267      0.448251     Biso  1.000000 O
   O13        1.0     0.188666      0.010538      0.363916     Biso  1.000000 O
   O14        1.0     0.491849      0.179124      0.364751     Biso  1.000000 O
   O15        1.0     0.493713      0.312835      0.114883     Biso  1.000000 O
   O16        1.0     0.319441      0.004754      0.113924     Biso  1.000000 O
   O17        1.0     0.186072      0.178131      0.114578     Biso  1.000000 O
   O18        1.0     0.519011      0.171949      0.031148     Biso  1.000000 O
   O19        1.0     0.826841      0.345584      0.031247     Biso  1.000000 O
   O20        1.0     0.653099      0.479189      0.031202     Biso  1.000000 O
   O21        1.0     0.827954      0.482546      0.281220     Biso  1.000000 O
   O22        1.0     0.652777      0.168108      0.281900     Biso  1.000000 O
   O23        1.0     0.526778      0.329662      0.272614     Biso  1.000000 O
   O24        1.0     0.849241      0.338288      0.196836     Biso  1.000000 O
   O25        1.0     0.660471      0.009522      0.197621     Biso  1.000000 O
   O26        1.0     0.986010      0.145769      0.197375     Biso  1.000000 O
   O27        1.0     0.659083      0.148697      0.448412     Biso  1.000000 O
   O28        1.0     0.986362      0.341593      0.447510     Biso  1.000000 O
   O29        1.0     0.852947      0.015713      0.448284     Biso  1.000000 O
   O30        1.0     0.685589      0.005009      0.365177     Biso  1.000000 O
   O31        1.0     0.991462      0.174991      0.365109     Biso  1.000000 O
   O32        1.0     0.813960      0.307865      0.363366     Biso  1.000000 O
   O33        1.0     0.993069      0.311604      0.114247     Biso  1.000000 O
   O34        1.0     0.819479      0.004874      0.114191     Biso  1.000000 O
   O35        1.0     0.685281      0.177557      0.114091     Biso  1.000000 O
   O36        1.0     0.019081      0.671711      0.031052     Biso  1.000000 O
   O37        1.0     0.326633      0.845079      0.031088     Biso  1.000000 O
   O38        1.0     0.153017      0.978842      0.030899     Biso  1.000000 O
   O39        1.0     0.327071      0.976850      0.279888     Biso  1.000000 O
   O40        1.0     0.152367      0.670832      0.281560     Biso  1.000000 O
   O41        1.0     0.020132      0.846075      0.281643     Biso  1.000000 O
   O42        1.0     0.352470      0.835780      0.197767     Biso  1.000000 O
   O43        1.0     0.156737      0.510494      0.196849     Biso  1.000000 O
   O44        1.0     0.482125      0.638909      0.200183     Biso  1.000000 O
   O45        1.0     0.162254      0.648575      0.448874     Biso  1.000000 O
   O46        1.0     0.486933      0.840608      0.448470     Biso  1.000000 O
   O47        1.0     0.356892      0.515595      0.447400     Biso  1.000000 O
   O48        1.0     0.183215      0.507244      0.364722     Biso  1.000000 O
   O49        1.0     0.494909      0.683826      0.365382     Biso  1.000000 O
   O50        1.0     0.324006      0.816117      0.364480     Biso  1.000000 O
   O51        1.0     0.493295      0.810427      0.115000     Biso  1.000000 O
   O52        1.0     0.320411      0.503671      0.114824     Biso  1.000000 O
   O53        1.0     0.186266      0.678095      0.114356     Biso  1.000000 O
   O54        1.0     0.518569      0.671513      0.031159     Biso  1.000000 O
   O55        1.0     0.826187      0.844853      0.031031     Biso  1.000000 O
   O56        1.0     0.652594      0.978827      0.031281     Biso  1.000000 O
   O57        1.0     0.825312      0.977869      0.281245     Biso  1.000000 O
   O58        1.0     0.651815      0.666921      0.282376     Biso  1.000000 O
   O59        1.0     0.520350      0.843315      0.280993     Biso  1.000000 O
   O60        1.0     0.851449      0.838973      0.197655     Biso  1.000000 O
   O61        1.0     0.658873      0.516072      0.198238     Biso  1.000000 O
   O62        1.0     0.986916      0.647781      0.197447     Biso  1.000000 O
   O63        1.0     0.666691      0.651297      0.449017     Biso  1.000000 O
   O64        1.0     0.995655      0.848238      0.447770     Biso  1.000000 O
   O65        1.0     0.856313      0.515705      0.449343     Biso  1.000000 O
   O66        1.0     0.713752      0.515655      0.366187     Biso  1.000000 O
   O67        1.0     0.004665      0.686525      0.366817     Biso  1.000000 O
   O68        1.0     0.821238      0.813821      0.365092     Biso  1.000000 O
   O69        1.0     0.992892      0.813166      0.114261     Biso  1.000000 O
   O70        1.0     0.819209      0.504894      0.114664     Biso  1.000000 O
   O71        1.0     0.685385      0.677970      0.114376     Biso  1.000000 O
   O72        1.0     0.021199      0.175897      0.531218     Biso  1.000000 O
   O73        1.0     0.328378      0.346760      0.531556     Biso  1.000000 O
   O74        1.0     0.155946      0.481425      0.531259     Biso  1.000000 O
   O75        1.0     0.326579      0.480207      0.781327     Biso  1.000000 O
   O76        1.0     0.153239      0.172795      0.781283     Biso  1.000000 O
   O77        1.0     0.019236      0.346281      0.781320     Biso  1.000000 O
   O78        1.0     0.352539      0.340006      0.698022     Biso  1.000000 O
   O79        1.0     0.160098      0.013062      0.698011     Biso  1.000000 O
   O80        1.0     0.486879      0.147225      0.698040     Biso  1.000000 O
   O81        1.0     0.159675      0.146160      0.947736     Biso  1.000000 O
   O82        1.0     0.486625      0.338916      0.947778     Biso  1.000000 O
   O83        1.0     0.352490      0.012128      0.947828     Biso  1.000000 O
   O84        1.0     0.185974      0.005855      0.864519     Biso  1.000000 O
   O85        1.0     0.493241      0.179043      0.864567     Biso  1.000000 O
   O86        1.0     0.319916      0.313119      0.864570     Biso  1.000000 O
   O87        1.0     0.493982      0.314489      0.614868     Biso  1.000000 O
   O88        1.0     0.320610      0.007409      0.614766     Biso  1.000000 O
   O89        1.0     0.186512      0.180463      0.614767     Biso  1.000000 O
   O90        1.0     0.519746      0.174175      0.531566     Biso  1.000000 O
   O91        1.0     0.828315      0.347045      0.531839     Biso  1.000000 O
   O92        1.0     0.654210      0.480492      0.531213     Biso  1.000000 O
   O93        1.0     0.826566      0.480129      0.781300     Biso  1.000000 O
   O94        1.0     0.653282      0.172792      0.781286     Biso  1.000000 O
   O95        1.0     0.519231      0.346267      0.781348     Biso  1.000000 O
   O96        1.0     0.852599      0.339956      0.697957     Biso  1.000000 O
   O97        1.0     0.660134      0.012897      0.698031     Biso  1.000000 O
   O98        1.0     0.986855      0.147251      0.698006     Biso  1.000000 O
   O99        1.0     0.659935      0.146448      0.947897     Biso  1.000000 O
   O100       1.0     0.986853      0.338986      0.947829     Biso  1.000000 O
   O101       1.0     0.852255      0.012061      0.947824     Biso  1.000000 O
   O102       1.0     0.685985      0.005954      0.864564     Biso  1.000000 O
   O103       1.0     0.993234      0.179130      0.864575     Biso  1.000000 O
   O104       1.0     0.819988      0.313226      0.864592     Biso  1.000000 O
   O105       1.0     0.993955      0.314576      0.614849     Biso  1.000000 O
   O106       1.0     0.820822      0.007432      0.614658     Biso  1.000000 O
   O107       1.0     0.686272      0.180075      0.614827     Biso  1.000000 O
   O108       1.0     0.020061      0.673974      0.531783     Biso  1.000000 O
   O109       1.0     0.326822      0.847278      0.531685     Biso  1.000000 O
   O110       1.0     0.153851      0.982570      0.531564     Biso  1.000000 O
   O111       1.0     0.326579      0.980069      0.781319     Biso  1.000000 O
   O112       1.0     0.153292      0.672869      0.781230     Biso  1.000000 O
   O113       1.0     0.019156      0.846126      0.781342     Biso  1.000000 O
   O114       1.0     0.352874      0.839974      0.697957     Biso  1.000000 O
   O115       1.0     0.159997      0.512981      0.697954     Biso  1.000000 O
   O116       1.0     0.486797      0.647195      0.697957     Biso  1.000000 O
   O117       1.0     0.159867      0.646277      0.947827     Biso  1.000000 O
   O118       1.0     0.486793      0.839064      0.947760     Biso  1.000000 O
   O119       1.0     0.352345      0.511967      0.947892     Biso  1.000000 O
   O120       1.0     0.186042      0.505908      0.864563     Biso  1.000000 O
   O121       1.0     0.493287      0.679090      0.864618     Biso  1.000000 O
   O122       1.0     0.319877      0.813056      0.864590     Biso  1.000000 O
   O123       1.0     0.494040      0.814483      0.614741     Biso  1.000000 O
   O124       1.0     0.320560      0.507386      0.614586     Biso  1.000000 O
   O125       1.0     0.186355      0.680912      0.614854     Biso  1.000000 O
   O126       1.0     0.520428      0.673897      0.531402     Biso  1.000000 O
   O127       1.0     0.828972      0.849008      0.531412     Biso  1.000000 O
   O128       1.0     0.653872      0.981238      0.531493     Biso  1.000000 O
   O129       1.0     0.826618      0.980172      0.781334     Biso  1.000000 O
   O130       1.0     0.653283      0.672891      0.781273     Biso  1.000000 O
   O131       1.0     0.519164      0.846114      0.781360     Biso  1.000000 O
   O132       1.0     0.852563      0.840003      0.697974     Biso  1.000000 O
   O133       1.0     0.659872      0.513065      0.697943     Biso  1.000000 O
   O134       1.0     0.986617      0.647168      0.697958     Biso  1.000000 O
   O135       1.0     0.659664      0.645968      0.947882     Biso  1.000000 O
   O136       1.0     0.986598      0.838910      0.947675     Biso  1.000000 O
   O137       1.0     0.852453      0.512071      0.947894     Biso  1.000000 O
   O138       1.0     0.685964      0.505888      0.864535     Biso  1.000000 O
   O139       1.0     0.993191      0.678966      0.864566     Biso  1.000000 O
   O140       1.0     0.819863      0.813098      0.864603     Biso  1.000000 O
   O141       1.0     0.993424      0.814580      0.614823     Biso  1.000000 O
   O142       1.0     0.820288      0.507167      0.614688     Biso  1.000000 O
   O143       1.0     0.686550      0.680519      0.614532     Biso  1.000000 O
   O144       1.0     0.455594      0.409439      0.339409     Biso  1.000000 O
   Nb1        1.0    -0.000208      0.998514      0.999767     Biso  1.000000 Nb
   Nb2        1.0     0.998666      0.997685      0.249450     Biso  1.000000 Nb
   Nb3        1.0     0.332953      0.164308      0.166271     Biso  1.000000 Nb
   Nb4        1.0     0.332993      0.166484      0.416943     Biso  1.000000 Nb
   Nb5        1.0     0.140900      0.333233      0.328977     Biso  1.000000 Nb
   Nb6        1.0     0.166859      0.331697      0.083031     Biso  1.000000 Nb
   Nb7        1.0     0.498767      0.998503      0.999735     Biso  1.000000 Nb
   Nb8        1.0     0.503468      0.998527      0.249269     Biso  1.000000 Nb
   Nb9        1.0     0.832777      0.165941      0.166239     Biso  1.000000 Nb
   Nb10       1.0     0.830634      0.168316      0.416604     Biso  1.000000 Nb
   Nb11       1.0     0.659949      0.334999      0.332216     Biso  1.000000 Nb
   Nb12       1.0     0.665862      0.331700      0.083075     Biso  1.000000 Nb
   Nb13       1.0    -0.000056      0.498559      0.999761     Biso  1.000000 Nb
   Nb14       1.0     0.997185      0.506935      0.247640     Biso  1.000000 Nb
   Nb15       1.0     0.333961      0.662974      0.167054     Biso  1.000000 Nb
   Nb16       1.0     0.333578      0.668679      0.416484     Biso  1.000000 Nb
   Nb17       1.0     0.170919      0.836748      0.333070     Biso  1.000000 Nb
   Nb18       1.0     0.165040      0.830480      0.083351     Biso  1.000000 Nb
   Nb19       1.0     0.499524      0.498656      0.999842     Biso  1.000000 Nb
   Nb20       1.0     0.492165      0.491831      0.254367     Biso  1.000000 Nb
   Nb21       1.0     0.827826      0.664785      0.165947     Biso  1.000000 Nb
   Nb22       1.0     0.841053      0.671302      0.417756     Biso  1.000000 Nb
   Nb23       1.0     0.668253      0.833958      0.333310     Biso  1.000000 Nb
   Nb24       1.0     0.666138      0.832691      0.082760     Biso  1.000000 Nb
   Nb25       1.0     0.000551      0.002204      0.499698     Biso  1.000000 Nb
   Nb26       1.0     0.999538      0.999490      0.749942     Biso  1.000000 Nb
   Nb27       1.0     0.333308      0.166831      0.666751     Biso  1.000000 Nb
   Nb28       1.0     0.332858      0.165769      0.916457     Biso  1.000000 Nb
   Nb29       1.0     0.166277      0.332554      0.833225     Biso  1.000000 Nb
   Nb30       1.0     0.166352      0.333634      0.583408     Biso  1.000000 Nb
   Nb31       1.0     0.499674      0.000482      0.500298     Biso  1.000000 Nb
   Nb32       1.0     0.499485      0.999433      0.749964     Biso  1.000000 Nb
   Nb33       1.0     0.833067      0.166554      0.666754     Biso  1.000000 Nb
   Nb34       1.0     0.832739      0.165531      0.916566     Biso  1.000000 Nb
   Nb35       1.0     0.666402      0.332523      0.833235     Biso  1.000000 Nb
   Nb36       1.0     0.666718      0.333513      0.583440     Biso  1.000000 Nb
   Nb37       1.0     0.001226      0.500857      0.500540     Biso  1.000000 Nb
   Nb38       1.0     0.999517      0.499613      0.749905     Biso  1.000000 Nb
   Nb39       1.0     0.333038      0.666483      0.666635     Biso  1.000000 Nb
   Nb40       1.0     0.332955      0.665574      0.916546     Biso  1.000000 Nb
   Nb41       1.0     0.166319      0.832484      0.833252     Biso  1.000000 Nb
   Nb42       1.0     0.166428      0.834341      0.583471     Biso  1.000000 Nb
   Nb43       1.0     0.500101      0.500188      0.500353     Biso  1.000000 Nb
   Nb44       1.0     0.499496      0.499598      0.749949     Biso  1.000000 Nb
   Nb45       1.0     0.832960      0.666692      0.666649     Biso  1.000000 Nb
   Nb46       1.0     0.832775      0.665386      0.916525     Biso  1.000000 Nb
   Nb47       1.0     0.666421      0.832605      0.833256     Biso  1.000000 Nb
   Nb48       1.0     0.666922      0.834328      0.583325     Biso  1.000000 Nb
   N1         1.0     0.324179      0.320818      0.358339     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_Q7


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.994444      0.000234      0.143179     Biso  1.000000 Li
   Li2        1.0     0.000064      0.000454      0.396532     Biso  1.000000 Li
   Li3        1.0     0.326016      0.165004      0.313249     Biso  1.000000 Li
   Li4        1.0     0.332572      0.170494      0.061799     Biso  1.000000 Li
   Li5        1.0     0.166782      0.335907      0.479800     Biso  1.000000 Li
   Li6        1.0     0.153761      0.329442      0.229705     Biso  1.000000 Li
   Li7        1.0     0.501970      0.003588      0.145749     Biso  1.000000 Li
   Li8        1.0     0.501352      0.003044      0.397222     Biso  1.000000 Li
   Li9        1.0     0.832560      0.168262      0.313354     Biso  1.000000 Li
   Li10       1.0     0.830241      0.169741      0.062632     Biso  1.000000 Li
   Li11       1.0     0.667252      0.335955      0.480000     Biso  1.000000 Li
   Li12       1.0     0.666436      0.336037      0.229173     Biso  1.000000 Li
   Li13       1.0     0.995697      0.505206      0.146505     Biso  1.000000 Li
   Li14       1.0     0.000743      0.501645      0.396561     Biso  1.000000 Li
   Li15       1.0     0.333318      0.669309      0.313302     Biso  1.000000 Li
   Li16       1.0     0.331777      0.669795      0.062690     Biso  1.000000 Li
   Li17       1.0     0.166671      0.835248      0.479887     Biso  1.000000 Li
   Li18       1.0     0.168275      0.836898      0.231070     Biso  1.000000 Li
   Li19       1.0     0.498259      0.501965      0.143991     Biso  1.000000 Li
   Li20       1.0     0.500329      0.499579      0.395684     Biso  1.000000 Li
   Li21       1.0     0.857106      0.667127      0.319330     Biso  1.000000 Li
   Li22       1.0     0.831300      0.670656      0.065255     Biso  1.000000 Li
   Li23       1.0     0.666730      0.835653      0.480341     Biso  1.000000 Li
   Li24       1.0     0.661228      0.840650      0.224581     Biso  1.000000 Li
   Li25       1.0     0.000136      0.002424      0.646406     Biso  1.000000 Li
   Li26       1.0     0.999223      0.003128      0.896234     Biso  1.000000 Li
   Li27       1.0     0.333101      0.169749      0.812957     Biso  1.000000 Li
   Li28       1.0     0.333531      0.168636      0.563328     Biso  1.000000 Li
   Li29       1.0     0.165658      0.336714      0.979351     Biso  1.000000 Li
   Li30       1.0     0.166674      0.336055      0.729626     Biso  1.000000 Li
   Li31       1.0     0.500129      0.002593      0.646368     Biso  1.000000 Li
   Li32       1.0     0.498947      0.002946      0.896282     Biso  1.000000 Li
   Li33       1.0     0.832949      0.169665      0.812958     Biso  1.000000 Li
   Li34       1.0     0.833400      0.168900      0.563299     Biso  1.000000 Li
   Li35       1.0     0.665113      0.336229      0.979935     Biso  1.000000 Li
   Li36       1.0     0.666632      0.336010      0.729622     Biso  1.000000 Li
   Li37       1.0     0.000103      0.502582      0.646413     Biso  1.000000 Li
   Li38       1.0    -0.000742      0.503316      0.896093     Biso  1.000000 Li
   Li39       1.0     0.332872      0.669692      0.812986     Biso  1.000000 Li
   Li40       1.0     0.333710      0.668842      0.563231     Biso  1.000000 Li
   Li41       1.0     0.165711      0.836743      0.979229     Biso  1.000000 Li
   Li42       1.0     0.166578      0.835942      0.729576     Biso  1.000000 Li
   Li43       1.0     0.500044      0.502446      0.646403     Biso  1.000000 Li
   Li44       1.0     0.499245      0.503540      0.896160     Biso  1.000000 Li
   Li45       1.0     0.832963      0.669631      0.812998     Biso  1.000000 Li
   Li46       1.0     0.833621      0.668864      0.563124     Biso  1.000000 Li
   Li47       1.0     0.664801      0.837400      0.979414     Biso  1.000000 Li
   Li48       1.0     0.666618      0.836034      0.729598     Biso  1.000000 Li
   O1         1.0     0.017715      0.176834      0.035543     Biso  1.000000 O
   O2         1.0     0.325401      0.350494      0.035722     Biso  1.000000 O
   O3         1.0     0.151886      0.483891      0.035749     Biso  1.000000 O
   O4         1.0     0.323248      0.484925      0.286637     Biso  1.000000 O
   O5         1.0     0.145521      0.174322      0.284969     Biso  1.000000 O
   O6         1.0     0.017901      0.349356      0.286718     Biso  1.000000 O
   O7         1.0     0.338856      0.335659      0.200259     Biso  1.000000 O
   O8         1.0     0.159643      0.014051      0.202814     Biso  1.000000 O
   O9         1.0     0.484432      0.150743      0.203082     Biso  1.000000 O
   O10        1.0     0.161250      0.150568      0.453314     Biso  1.000000 O
   O11        1.0     0.489058      0.343727      0.452755     Biso  1.000000 O
   O12        1.0     0.353104      0.015349      0.453321     Biso  1.000000 O
   O13        1.0     0.189020      0.009659      0.370812     Biso  1.000000 O
   O14        1.0     0.495045      0.182919      0.370406     Biso  1.000000 O
   O15        1.0     0.318886      0.313649      0.368985     Biso  1.000000 O
   O16        1.0     0.488970      0.315234      0.118416     Biso  1.000000 O
   O17        1.0     0.318991      0.008166      0.118990     Biso  1.000000 O
   O18        1.0     0.181572      0.180077      0.118360     Biso  1.000000 O
   O19        1.0     0.518621      0.177268      0.035810     Biso  1.000000 O
   O20        1.0     0.825650      0.351778      0.036471     Biso  1.000000 O
   O21        1.0     0.652634      0.485537      0.036264     Biso  1.000000 O
   O22        1.0     0.827381      0.480128      0.286853     Biso  1.000000 O
   O23        1.0     0.656356      0.177168      0.285952     Biso  1.000000 O
   O24        1.0     0.515545      0.345128      0.286309     Biso  1.000000 O
   O25        1.0     0.852673      0.345740      0.202483     Biso  1.000000 O
   O26        1.0     0.658720      0.018727      0.201362     Biso  1.000000 O
   O27        1.0     0.984165      0.152502      0.203373     Biso  1.000000 O
   O28        1.0     0.659706      0.149040      0.453325     Biso  1.000000 O
   O29        1.0     0.986877      0.342038      0.453019     Biso  1.000000 O
   O30        1.0     0.852595      0.014883      0.453219     Biso  1.000000 O
   O31        1.0     0.686097      0.010947      0.369941     Biso  1.000000 O
   O32        1.0     0.991351      0.179143      0.370027     Biso  1.000000 O
   O33        1.0     0.819999      0.316047      0.370026     Biso  1.000000 O
   O34        1.0     0.992503      0.319526      0.119085     Biso  1.000000 O
   O35        1.0     0.817804      0.013983      0.117760     Biso  1.000000 O
   O36        1.0     0.684486      0.185486      0.119226     Biso  1.000000 O
   O37        1.0     0.017669      0.676546      0.035859     Biso  1.000000 O
   O38        1.0     0.325287      0.849023      0.035753     Biso  1.000000 O
   O39        1.0     0.151614      0.983517      0.036163     Biso  1.000000 O
   O40        1.0     0.336323      0.986892      0.288205     Biso  1.000000 O
   O41        1.0     0.153661      0.676210      0.286596     Biso  1.000000 O
   O42        1.0     0.045040      0.865934      0.287695     Biso  1.000000 O
   O43        1.0     0.352248      0.842907      0.203167     Biso  1.000000 O
   O44        1.0     0.157393      0.516092      0.202683     Biso  1.000000 O
   O45        1.0     0.482477      0.647589      0.202301     Biso  1.000000 O
   O46        1.0     0.161754      0.649244      0.452989     Biso  1.000000 O
   O47        1.0     0.486945      0.840491      0.453135     Biso  1.000000 O
   O48        1.0     0.354091      0.514435      0.452863     Biso  1.000000 O
   O49        1.0     0.185545      0.506040      0.369911     Biso  1.000000 O
   O50        1.0     0.493784      0.677315      0.368691     Biso  1.000000 O
   O51        1.0     0.327885      0.816292      0.369394     Biso  1.000000 O
   O52        1.0     0.491412      0.816807      0.119413     Biso  1.000000 O
   O53        1.0     0.318313      0.509243      0.118896     Biso  1.000000 O
   O54        1.0     0.183694      0.681701      0.119203     Biso  1.000000 O
   O55        1.0     0.518354      0.676923      0.035961     Biso  1.000000 O
   O56        1.0     0.825989      0.849883      0.036290     Biso  1.000000 O
   O57        1.0     0.651784      0.983712      0.035406     Biso  1.000000 O
   O58        1.0     0.823632      0.982384      0.286546     Biso  1.000000 O
   O59        1.0     0.520488      0.847841      0.285846     Biso  1.000000 O
   O60        1.0     0.858465      0.864816      0.194420     Biso  1.000000 O
   O61        1.0     0.644473      0.504963      0.200311     Biso  1.000000 O
   O62        1.0     0.983396      0.653547      0.203966     Biso  1.000000 O
   O63        1.0     0.661390      0.650749      0.453096     Biso  1.000000 O
   O64        1.0     0.987465      0.843132      0.452709     Biso  1.000000 O
   O65        1.0     0.853488      0.515883      0.453029     Biso  1.000000 O
   O66        1.0     0.689772      0.510605      0.368945     Biso  1.000000 O
   O67        1.0    -0.000804      0.684475      0.370528     Biso  1.000000 O
   O68        1.0     0.820925      0.814170      0.368427     Biso  1.000000 O
   O69        1.0     0.990949      0.811921      0.119712     Biso  1.000000 O
   O70        1.0     0.814507      0.512191      0.121554     Biso  1.000000 O
   O71        1.0     0.685382      0.686262      0.120179     Biso  1.000000 O
   O72        1.0     0.019737      0.175571      0.536339     Biso  1.000000 O
   O73        1.0     0.327426      0.348599      0.536386     Biso  1.000000 O
   O74        1.0     0.154188      0.482708      0.536190     Biso  1.000000 O
   O75        1.0     0.326745      0.483375      0.786018     Biso  1.000000 O
   O76        1.0     0.153418      0.176024      0.786071     Biso  1.000000 O
   O77        1.0     0.019335      0.349155      0.785998     Biso  1.000000 O
   O78        1.0     0.352876      0.342312      0.702778     Biso  1.000000 O
   O79        1.0     0.160259      0.015695      0.702810     Biso  1.000000 O
   O80        1.0     0.487041      0.149698      0.702711     Biso  1.000000 O
   O81        1.0     0.159580      0.150423      0.952691     Biso  1.000000 O
   O82        1.0     0.486148      0.343291      0.952776     Biso  1.000000 O
   O83        1.0     0.351710      0.016497      0.952489     Biso  1.000000 O
   O84        1.0     0.185639      0.009776      0.869239     Biso  1.000000 O
   O85        1.0     0.493035      0.182955      0.869296     Biso  1.000000 O
   O86        1.0     0.319982      0.317245      0.869302     Biso  1.000000 O
   O87        1.0     0.493638      0.316237      0.619483     Biso  1.000000 O
   O88        1.0     0.320258      0.008819      0.619459     Biso  1.000000 O
   O89        1.0     0.186365      0.181992      0.619469     Biso  1.000000 O
   O90        1.0     0.519673      0.174744      0.536452     Biso  1.000000 O
   O91        1.0     0.827350      0.348751      0.536289     Biso  1.000000 O
   O92        1.0     0.653997      0.482428      0.536124     Biso  1.000000 O
   O93        1.0     0.826717      0.483377      0.786045     Biso  1.000000 O
   O94        1.0     0.653326      0.176017      0.786071     Biso  1.000000 O
   O95        1.0     0.519364      0.349246      0.786010     Biso  1.000000 O
   O96        1.0     0.852820      0.342356      0.702808     Biso  1.000000 O
   O97        1.0     0.660269      0.015723      0.702814     Biso  1.000000 O
   O98        1.0     0.987048      0.149766      0.702754     Biso  1.000000 O
   O99        1.0     0.659394      0.150705      0.952556     Biso  1.000000 O
   O100       1.0     0.985362      0.343085      0.952756     Biso  1.000000 O
   O101       1.0     0.851711      0.016266      0.952572     Biso  1.000000 O
   O102       1.0     0.685683      0.009761      0.869218     Biso  1.000000 O
   O103       1.0     0.993167      0.182925      0.869379     Biso  1.000000 O
   O104       1.0     0.819950      0.317077      0.869227     Biso  1.000000 O
   O105       1.0     0.993816      0.316442      0.619539     Biso  1.000000 O
   O106       1.0     0.820570      0.008981      0.619524     Biso  1.000000 O
   O107       1.0     0.686605      0.182183      0.619452     Biso  1.000000 O
   O108       1.0     0.019926      0.675509      0.536075     Biso  1.000000 O
   O109       1.0     0.326789      0.848084      0.536336     Biso  1.000000 O
   O110       1.0     0.153766      0.982598      0.536217     Biso  1.000000 O
   O111       1.0     0.326679      0.983458      0.786018     Biso  1.000000 O
   O112       1.0     0.153239      0.676044      0.786044     Biso  1.000000 O
   O113       1.0     0.019219      0.849163      0.785992     Biso  1.000000 O
   O114       1.0     0.352804      0.842344      0.702782     Biso  1.000000 O
   O115       1.0     0.160318      0.515708      0.702834     Biso  1.000000 O
   O116       1.0     0.487021      0.649721      0.702752     Biso  1.000000 O
   O117       1.0     0.158875      0.650454      0.952523     Biso  1.000000 O
   O118       1.0     0.485592      0.843348      0.952374     Biso  1.000000 O
   O119       1.0     0.351926      0.516666      0.952540     Biso  1.000000 O
   O120       1.0     0.185366      0.509563      0.869191     Biso  1.000000 O
   O121       1.0     0.492824      0.682962      0.869232     Biso  1.000000 O
   O122       1.0     0.319594      0.816918      0.869145     Biso  1.000000 O
   O123       1.0     0.493756      0.816252      0.619515     Biso  1.000000 O
   O124       1.0     0.320481      0.508975      0.619481     Biso  1.000000 O
   O125       1.0     0.186298      0.681939      0.619472     Biso  1.000000 O
   O126       1.0     0.520063      0.675374      0.536307     Biso  1.000000 O
   O127       1.0     0.827402      0.848761      0.536383     Biso  1.000000 O
   O128       1.0     0.653956      0.982489      0.536327     Biso  1.000000 O
   O129       1.0     0.826715      0.983429      0.786018     Biso  1.000000 O
   O130       1.0     0.653395      0.676086      0.786065     Biso  1.000000 O
   O131       1.0     0.519279      0.849190      0.785973     Biso  1.000000 O
   O132       1.0     0.852873      0.842302      0.702795     Biso  1.000000 O
   O133       1.0     0.660301      0.515671      0.702819     Biso  1.000000 O
   O134       1.0     0.987050      0.649676      0.702729     Biso  1.000000 O
   O135       1.0     0.659198      0.650940      0.952584     Biso  1.000000 O
   O136       1.0     0.985925      0.843148      0.952661     Biso  1.000000 O
   O137       1.0     0.851175      0.516104      0.952634     Biso  1.000000 O
   O138       1.0     0.685607      0.509710      0.869261     Biso  1.000000 O
   O139       1.0     0.992829      0.683050      0.869369     Biso  1.000000 O
   O140       1.0     0.819688      0.816998      0.869279     Biso  1.000000 O
   O141       1.0     0.993530      0.816047      0.619446     Biso  1.000000 O
   O142       1.0     0.820430      0.508881      0.619475     Biso  1.000000 O
   O143       1.0     0.686306      0.681872      0.619506     Biso  1.000000 O
   O144       1.0     0.784743      0.715548      0.262153     Biso  1.000000 O
   Nb1        1.0     0.998238      0.003221      0.004546     Biso  1.000000 Nb
   Nb2        1.0     0.990945      0.992979      0.254022     Biso  1.000000 Nb
   Nb3        1.0     0.328804      0.158925      0.169286     Biso  1.000000 Nb
   Nb4        1.0     0.334262      0.169577      0.422065     Biso  1.000000 Nb
   Nb5        1.0     0.162904      0.331060      0.338223     Biso  1.000000 Nb
   Nb6        1.0     0.165099      0.335906      0.087721     Biso  1.000000 Nb
   Nb7        1.0     0.497441      0.003609      0.004782     Biso  1.000000 Nb
   Nb8        1.0     0.503222      0.003259      0.254625     Biso  1.000000 Nb
   Nb9        1.0     0.835288      0.173482      0.170737     Biso  1.000000 Nb
   Nb10       1.0     0.832454      0.168304      0.421904     Biso  1.000000 Nb
   Nb11       1.0     0.666527      0.334205      0.338063     Biso  1.000000 Nb
   Nb12       1.0     0.665768      0.339674      0.088513     Biso  1.000000 Nb
   Nb13       1.0     0.998367      0.502475      0.004301     Biso  1.000000 Nb
   Nb14       1.0     0.000690      0.503067      0.254857     Biso  1.000000 Nb
   Nb15       1.0     0.330923      0.669892      0.171017     Biso  1.000000 Nb
   Nb16       1.0     0.333498      0.667482      0.421381     Biso  1.000000 Nb
   Nb17       1.0     0.173741      0.838855      0.339237     Biso  1.000000 Nb
   Nb18       1.0     0.159975      0.832113      0.087447     Biso  1.000000 Nb
   Nb19       1.0     0.499124      0.504057      0.004450     Biso  1.000000 Nb
   Nb20       1.0     0.472853      0.476397      0.250643     Biso  1.000000 Nb
   Nb21       1.0     0.824286      0.668927      0.175606     Biso  1.000000 Nb
   Nb22       1.0     0.833256      0.669129      0.421892     Biso  1.000000 Nb
   Nb23       1.0     0.665300      0.836137      0.338987     Biso  1.000000 Nb
   Nb24       1.0     0.665009      0.837378      0.087680     Biso  1.000000 Nb
   Nb25       1.0     0.000198      0.002550      0.504969     Biso  1.000000 Nb
   Nb26       1.0    -0.000172      0.003107      0.754718     Biso  1.000000 Nb
   Nb27       1.0     0.333203      0.169179      0.671443     Biso  1.000000 Nb
   Nb28       1.0     0.332582      0.170560      0.921185     Biso  1.000000 Nb
   Nb29       1.0     0.165831      0.336394      0.837981     Biso  1.000000 Nb
   Nb30       1.0     0.166752      0.335763      0.588228     Biso  1.000000 Nb
   Nb31       1.0     0.499918      0.001595      0.505039     Biso  1.000000 Nb
   Nb32       1.0     0.499767      0.003045      0.754729     Biso  1.000000 Nb
   Nb33       1.0     0.833175      0.169263      0.671463     Biso  1.000000 Nb
   Nb34       1.0     0.831582      0.169629      0.921197     Biso  1.000000 Nb
   Nb35       1.0     0.666022      0.336507      0.837972     Biso  1.000000 Nb
   Nb36       1.0     0.666740      0.335844      0.588158     Biso  1.000000 Nb
   Nb37       1.0     0.000287      0.501987      0.504911     Biso  1.000000 Nb
   Nb38       1.0    -0.000190      0.503002      0.754714     Biso  1.000000 Nb
   Nb39       1.0     0.333229      0.669261      0.671441     Biso  1.000000 Nb
   Nb40       1.0     0.332343      0.670425      0.921224     Biso  1.000000 Nb
   Nb41       1.0     0.165761      0.836511      0.837931     Biso  1.000000 Nb
   Nb42       1.0     0.166703      0.835624      0.588146     Biso  1.000000 Nb
   Nb43       1.0     0.499881      0.502071      0.504949     Biso  1.000000 Nb
   Nb44       1.0     0.499771      0.503004      0.754713     Biso  1.000000 Nb
   Nb45       1.0     0.833227      0.669191      0.671446     Biso  1.000000 Nb
   Nb46       1.0     0.832284      0.670057      0.921308     Biso  1.000000 Nb
   Nb47       1.0     0.665903      0.836269      0.837909     Biso  1.000000 Nb
   Nb48       1.0     0.666980      0.835792      0.588260     Biso  1.000000 Nb
   N1         1.0     0.653479      0.673009      0.281460     Biso  1.000000 N
#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_Q8


_pd_phase_name                         'New structure                         '
_cell_length_a                         10.27620
_cell_length_b                         10.27620
_cell_length_c                         27.82661
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_space_group_name_H-M         'P 1'
_symmetry_Int_Tables_number            1

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Li1        1.0     0.000395     -0.001046      0.141533     Biso  1.000000 Li
   Li2        1.0    -0.000625      0.001805      0.392631     Biso  1.000000 Li
   Li3        1.0     0.332570      0.168052      0.308404     Biso  1.000000 Li
   Li4        1.0     0.336045      0.168018      0.058968     Biso  1.000000 Li
   Li5        1.0     0.162783      0.330657      0.477338     Biso  1.000000 Li
   Li6        1.0     0.165051      0.333331      0.225833     Biso  1.000000 Li
   Li7        1.0     0.501256      0.001394      0.141467     Biso  1.000000 Li
   Li8        1.0     0.503582      0.006990      0.389236     Biso  1.000000 Li
   Li9        1.0     0.834572      0.167977      0.308570     Biso  1.000000 Li
   Li10       1.0     0.835445      0.165835      0.059283     Biso  1.000000 Li
   Li11       1.0     0.673180      0.334552      0.475892     Biso  1.000000 Li
   Li12       1.0     0.668387      0.334523      0.225792     Biso  1.000000 Li
   Li13       1.0     0.003091      0.500635      0.141515     Biso  1.000000 Li
   Li14       1.0     0.003340      0.504541      0.392646     Biso  1.000000 Li
   Li15       1.0     0.333614      0.670267      0.310755     Biso  1.000000 Li
   Li16       1.0     0.337116      0.665308      0.058815     Biso  1.000000 Li
   Li17       1.0     0.163052      0.831749      0.473463     Biso  1.000000 Li
   Li18       1.0     0.167958      0.833973      0.165673     Biso  1.000000 Li
   Li19       1.0     0.501907      0.500592      0.141987     Biso  1.000000 Li
   Li20       1.0     0.167710      0.835009      0.241077     Biso  1.000000 Li
   Li21       1.0     0.836510      0.668965      0.310163     Biso  1.000000 Li
   Li22       1.0     0.833335      0.664436      0.058905     Biso  1.000000 Li
   Li23       1.0     0.672583      0.836932      0.474636     Biso  1.000000 Li
   Li24       1.0     0.668477      0.835730      0.225880     Biso  1.000000 Li
   Li25       1.0     0.003715      0.994072      0.642136     Biso  1.000000 Li
   Li26       1.0     0.003905      0.996448      0.891402     Biso  1.000000 Li
   Li27       1.0     0.336734      0.162196      0.808629     Biso  1.000000 Li
   Li28       1.0     0.335722      0.164899      0.559299     Biso  1.000000 Li
   Li29       1.0     0.170692      0.331794      0.975133     Biso  1.000000 Li
   Li30       1.0     0.171430      0.328161      0.725256     Biso  1.000000 Li
   Li31       1.0     0.504540     -0.004326      0.640799     Biso  1.000000 Li
   Li32       1.0     0.502042      0.996648      0.891372     Biso  1.000000 Li
   Li33       1.0     0.836219      0.162015      0.808132     Biso  1.000000 Li
   Li34       1.0     0.853886      0.186000      0.561021     Biso  1.000000 Li
   Li35       1.0     0.669399      0.332724      0.975090     Biso  1.000000 Li
   Li36       1.0     0.670570      0.328344      0.725565     Biso  1.000000 Li
   Li37       1.0     0.005545      0.494438      0.642288     Biso  1.000000 Li
   Li38       1.0     0.003899      0.498487      0.891265     Biso  1.000000 Li
   Li39       1.0     0.337453      0.662306      0.808622     Biso  1.000000 Li
   Li40       1.0     0.336670      0.671896      0.557357     Biso  1.000000 Li
   Li41       1.0     0.169413      0.831308      0.970078     Biso  1.000000 Li
   Li42       1.0     0.171238      0.830604      0.726306     Biso  1.000000 Li
   Li43       1.0     0.498913      0.488827      0.644199     Biso  1.000000 Li
   Li44       1.0     0.503316      0.497217      0.892030     Biso  1.000000 Li
   Li45       1.0     0.837656      0.662997      0.808599     Biso  1.000000 Li
   Li46       1.0     0.838444      0.668332      0.558649     Biso  1.000000 Li
   Li47       1.0     0.668364      0.830372      0.975107     Biso  1.000000 Li
   Li48       1.0     0.670584      0.829194      0.725668     Biso  1.000000 Li
   O1         1.0     0.022109      0.172682      0.031584     Biso  1.000000 O
   O2         1.0     0.328983      0.346459      0.032165     Biso  1.000000 O
   O3         1.0     0.155468      0.480532      0.031927     Biso  1.000000 O
   O4         1.0     0.327208      0.485338      0.281044     Biso  1.000000 O
   O5         1.0     0.154471      0.175859      0.280182     Biso  1.000000 O
   O6         1.0     0.017755      0.347374      0.280017     Biso  1.000000 O
   O7         1.0     0.352953      0.340114      0.198404     Biso  1.000000 O
   O8         1.0     0.163744      0.005226      0.198140     Biso  1.000000 O
   O9         1.0     0.488055      0.147785      0.197953     Biso  1.000000 O
   O10        1.0     0.162020      0.148619      0.450448     Biso  1.000000 O
   O11        1.0     0.493180      0.340359      0.452913     Biso  1.000000 O
   O12        1.0     0.350582      0.014025      0.447912     Biso  1.000000 O
   O13        1.0     0.185079      0.007988      0.367560     Biso  1.000000 O
   O14        1.0     0.495902      0.183351      0.365048     Biso  1.000000 O
   O15        1.0     0.493862      0.310833      0.114899     Biso  1.000000 O
   O16        1.0     0.313865     -0.000508      0.115525     Biso  1.000000 O
   O17        1.0     0.187211      0.179551      0.115246     Biso  1.000000 O
   O18        1.0     0.520689      0.169823      0.031981     Biso  1.000000 O
   O19        1.0     0.828630      0.344754      0.031685     Biso  1.000000 O
   O20        1.0     0.655334      0.477910      0.031907     Biso  1.000000 O
   O21        1.0     0.826559      0.483126      0.280049     Biso  1.000000 O
   O22        1.0     0.654120      0.174086      0.281220     Biso  1.000000 O
   O23        1.0     0.519953      0.347605      0.281377     Biso  1.000000 O
   O24        1.0     0.854602      0.342456      0.197284     Biso  1.000000 O
   O25        1.0     0.659477      0.013097      0.197743     Biso  1.000000 O
   O26        1.0     0.988605      0.146346      0.197353     Biso  1.000000 O
   O27        1.0     0.654812      0.153483      0.441469     Biso  1.000000 O
   O28        1.0     0.985083      0.340091      0.448865     Biso  1.000000 O
   O29        1.0     0.854762      0.017330      0.446671     Biso  1.000000 O
   O30        1.0     0.687611      0.009172      0.363095     Biso  1.000000 O
   O31        1.0     0.992714      0.181558      0.364175     Biso  1.000000 O
   O32        1.0     0.825648      0.319297      0.363003     Biso  1.000000 O
   O33        1.0     0.994798      0.313640      0.114672     Biso  1.000000 O
   O34        1.0     0.822457      0.006921      0.114761     Biso  1.000000 O
   O35        1.0     0.687884      0.178471      0.114577     Biso  1.000000 O
   O36        1.0     0.017772      0.670665      0.029929     Biso  1.000000 O
   O37        1.0     0.330476      0.842227      0.030019     Biso  1.000000 O
   O38        1.0     0.159506      0.983922      0.029738     Biso  1.000000 O
   O39        1.0     0.329316      0.981345      0.283452     Biso  1.000000 O
   O40        1.0     0.152630      0.673662      0.283796     Biso  1.000000 O
   O41        1.0     0.021551      0.850065      0.283534     Biso  1.000000 O
   O42        1.0     0.343823      0.838557      0.198119     Biso  1.000000 O
   O43        1.0     0.161149      0.514549      0.197731     Biso  1.000000 O
   O44        1.0     0.489311      0.648984      0.198114     Biso  1.000000 O
   O45        1.0     0.161513      0.646004      0.448821     Biso  1.000000 O
   O46        1.0     0.489477      0.837131      0.451694     Biso  1.000000 O
   O47        1.0     0.348096      0.511833      0.453615     Biso  1.000000 O
   O48        1.0     0.189272      0.511740      0.366133     Biso  1.000000 O
   O49        1.0     0.492067      0.688367      0.365543     Biso  1.000000 O
   O50        1.0     0.323398      0.819185      0.367960     Biso  1.000000 O
   O51        1.0     0.496417      0.814709      0.115171     Biso  1.000000 O
   O52        1.0     0.320746      0.507935      0.114986     Biso  1.000000 O
   O53        1.0     0.189443      0.687780      0.115497     Biso  1.000000 O
   O54        1.0     0.523317      0.672238      0.031977     Biso  1.000000 O
   O55        1.0     0.831362      0.846271      0.032102     Biso  1.000000 O
   O56        1.0     0.656912      0.979182      0.031410     Biso  1.000000 O
   O57        1.0     0.827804      0.981073      0.281074     Biso  1.000000 O
   O58        1.0     0.655520      0.674638      0.281774     Biso  1.000000 O
   O59        1.0     0.519708      0.846427      0.280658     Biso  1.000000 O
   O60        1.0     0.854481      0.840474      0.197826     Biso  1.000000 O
   O61        1.0     0.661153      0.513567      0.198248     Biso  1.000000 O
   O62        1.0     0.996929      0.658890      0.197881     Biso  1.000000 O
   O63        1.0     0.661865      0.651744      0.452432     Biso  1.000000 O
   O64        1.0     0.982268      0.839563      0.449653     Biso  1.000000 O
   O65        1.0     0.852643      0.515286      0.449341     Biso  1.000000 O
   O66        1.0     0.696534      0.511843      0.364567     Biso  1.000000 O
   O67        1.0     0.995834      0.682270      0.367524     Biso  1.000000 O
   O68        1.0     0.819571      0.814847      0.366028     Biso  1.000000 O
   O69        1.0     0.002222      0.812355      0.115278     Biso  1.000000 O
   O70        1.0     0.821611      0.505040      0.115374     Biso  1.000000 O
   O71        1.0     0.690923      0.680631      0.114712     Biso  1.000000 O
   O72        1.0     0.024302      0.176260      0.532150     Biso  1.000000 O
   O73        1.0     0.330246      0.346060      0.534075     Biso  1.000000 O
   O74        1.0     0.153404      0.480587      0.533803     Biso  1.000000 O
   O75        1.0     0.330341      0.474908      0.782572     Biso  1.000000 O
   O76        1.0     0.156721      0.167909      0.782537     Biso  1.000000 O
   O77        1.0     0.022697      0.340473      0.782792     Biso  1.000000 O
   O78        1.0     0.358270      0.334996      0.699262     Biso  1.000000 O
   O79        1.0     0.163381      0.008327      0.699191     Biso  1.000000 O
   O80        1.0     0.490486      0.142114      0.699095     Biso  1.000000 O
   O81        1.0     0.163195      0.146134      0.948034     Biso  1.000000 O
   O82        1.0     0.489743      0.337598      0.948961     Biso  1.000000 O
   O83        1.0     0.357026      0.011018      0.948014     Biso  1.000000 O
   O84        1.0     0.190214      0.003040      0.865623     Biso  1.000000 O
   O85        1.0     0.497810      0.177271      0.865787     Biso  1.000000 O
   O86        1.0     0.324703      0.310590      0.865385     Biso  1.000000 O
   O87        1.0     0.495764      0.307990      0.616035     Biso  1.000000 O
   O88        1.0     0.322179      0.002140      0.615541     Biso  1.000000 O
   O89        1.0     0.188456      0.176030      0.616579     Biso  1.000000 O
   O90        1.0     0.522957      0.174851      0.531353     Biso  1.000000 O
   O91        1.0     0.828748      0.349620      0.532055     Biso  1.000000 O
   O92        1.0     0.656144      0.483257      0.534843     Biso  1.000000 O
   O93        1.0     0.831152      0.476378      0.782554     Biso  1.000000 O
   O94        1.0     0.656738      0.168781      0.782582     Biso  1.000000 O
   O95        1.0     0.522858      0.341033      0.782633     Biso  1.000000 O
   O96        1.0     0.856303      0.334753      0.699728     Biso  1.000000 O
   O97        1.0     0.663276      0.009140      0.699263     Biso  1.000000 O
   O98        1.0     0.990154      0.142575      0.699445     Biso  1.000000 O
   O99        1.0     0.663824      0.145308      0.948499     Biso  1.000000 O
   O100       1.0     0.989543      0.336891      0.948712     Biso  1.000000 O
   O101       1.0     0.855222      0.010753      0.948481     Biso  1.000000 O
   O102       1.0     0.689223      0.003173      0.865520     Biso  1.000000 O
   O103       1.0     0.997101      0.176011      0.865767     Biso  1.000000 O
   O104       1.0     0.824238      0.310736      0.865432     Biso  1.000000 O
   O105       1.0    -0.004094      0.308420      0.615977     Biso  1.000000 O
   O106       1.0     0.821936     -0.001640      0.617297     Biso  1.000000 O
   O107       1.0     0.691583      0.178791      0.615909     Biso  1.000000 O
   O108       1.0     0.016274      0.671385      0.532300     Biso  1.000000 O
   O109       1.0     0.313697      0.844943      0.529580     Biso  1.000000 O
   O110       1.0     0.147484      0.980622      0.534212     Biso  1.000000 O
   O111       1.0     0.330625      0.976571      0.782460     Biso  1.000000 O
   O112       1.0     0.157132      0.667602      0.783100     Biso  1.000000 O
   O113       1.0     0.023541      0.842322      0.782289     Biso  1.000000 O
   O114       1.0     0.354079      0.834456      0.700129     Biso  1.000000 O
   O115       1.0     0.161865      0.506088      0.699597     Biso  1.000000 O
   O116       1.0     0.488815      0.641569      0.700673     Biso  1.000000 O
   O117       1.0     0.162551      0.643641      0.948017     Biso  1.000000 O
   O118       1.0     0.490728      0.837347      0.948211     Biso  1.000000 O
   O119       1.0     0.355998      0.510536      0.948696     Biso  1.000000 O
   O120       1.0     0.189672      0.502067      0.865577     Biso  1.000000 O
   O121       1.0     0.496611      0.676235      0.865463     Biso  1.000000 O
   O122       1.0     0.323423      0.810186      0.865555     Biso  1.000000 O
   O123       1.0     0.496988      0.804398      0.619503     Biso  1.000000 O
   O124       1.0     0.321962      0.500895      0.617676     Biso  1.000000 O
   O125       1.0     0.190655      0.677883      0.616049     Biso  1.000000 O
   O126       1.0     0.521823      0.671944      0.535335     Biso  1.000000 O
   O127       1.0     0.820182      0.853319      0.533042     Biso  1.000000 O
   O128       1.0     0.603434      0.959771      0.550304     Biso  1.000000 O
   O129       1.0     0.830062      0.975944      0.782331     Biso  1.000000 O
   O130       1.0     0.657029      0.668641      0.782959     Biso  1.000000 O
   O131       1.0     0.523270      0.842386      0.782358     Biso  1.000000 O
   O132       1.0     0.856431      0.833863      0.699441     Biso  1.000000 O
   O133       1.0     0.666740      0.509502      0.700711     Biso  1.000000 O
   O134       1.0     0.994891      0.643793      0.700039     Biso  1.000000 O
   O135       1.0     0.663047      0.644864      0.948711     Biso  1.000000 O
   O136       1.0     0.988969      0.838082      0.948206     Biso  1.000000 O
   O137       1.0     0.854894      0.509560      0.947975     Biso  1.000000 O
   O138       1.0     0.689375      0.503283      0.865429     Biso  1.000000 O
   O139       1.0     0.997008      0.677598      0.865634     Biso  1.000000 O
   O140       1.0     0.823404      0.810846      0.865471     Biso  1.000000 O
   O141       1.0     0.992344      0.806355      0.615410     Biso  1.000000 O
   O142       1.0     0.824682      0.500002      0.617424     Biso  1.000000 O
   O143       1.0     0.684626      0.662635      0.618260     Biso  1.000000 O
   O144       1.0     0.702501      0.046116      0.513855     Biso  1.000000 O
   Nb1        1.0     0.999485     -0.000147      0.999220     Biso  1.000000 Nb
   Nb2        1.0     0.000682      0.000839      0.250886     Biso  1.000000 Nb
   Nb3        1.0     0.335367      0.168935      0.167159     Biso  1.000000 Nb
   Nb4        1.0     0.339020      0.191194      0.414689     Biso  1.000000 Nb
   Nb5        1.0     0.170225      0.337851      0.334033     Biso  1.000000 Nb
   Nb6        1.0     0.167757      0.332881      0.083718     Biso  1.000000 Nb
   Nb7        1.0     0.505450      0.001204      0.999220     Biso  1.000000 Nb
   Nb8        1.0     0.501084      0.001567      0.250863     Biso  1.000000 Nb
   Nb9        1.0     0.834263      0.167642      0.167430     Biso  1.000000 Nb
   Nb10       1.0     0.833508      0.170922      0.415111     Biso  1.000000 Nb
   Nb11       1.0     0.667965      0.337605      0.333906     Biso  1.000000 Nb
   Nb12       1.0     0.669209      0.333055      0.083674     Biso  1.000000 Nb
   Nb13       1.0     0.001110      0.495343      0.999286     Biso  1.000000 Nb
   Nb14       1.0     0.001621      0.502813      0.250780     Biso  1.000000 Nb
   Nb15       1.0     0.334977      0.666624      0.167056     Biso  1.000000 Nb
   Nb16       1.0     0.337851      0.661161      0.418477     Biso  1.000000 Nb
   Nb17       1.0     0.169073      0.836461      0.338386     Biso  1.000000 Nb
   Nb18       1.0     0.168820      0.833632      0.076449     Biso  1.000000 Nb
   Nb19       1.0     0.502093      0.498787      0.000326     Biso  1.000000 Nb
   Nb20       1.0     0.500281      0.502085      0.251373     Biso  1.000000 Nb
   Nb21       1.0     0.832680      0.666683      0.167054     Biso  1.000000 Nb
   Nb22       1.0     0.825247      0.663620      0.418144     Biso  1.000000 Nb
   Nb23       1.0     0.666052      0.832370      0.334250     Biso  1.000000 Nb
   Nb24       1.0     0.669020      0.834628      0.083646     Biso  1.000000 Nb
   Nb25       1.0     0.001712      0.001758      0.500089     Biso  1.000000 Nb
   Nb26       1.0     0.003289      0.995913      0.750457     Biso  1.000000 Nb
   Nb27       1.0     0.336764      0.160925      0.667310     Biso  1.000000 Nb
   Nb28       1.0     0.336688      0.165643      0.916894     Biso  1.000000 Nb
   Nb29       1.0     0.170509      0.329852      0.833702     Biso  1.000000 Nb
   Nb30       1.0     0.172791      0.330745      0.584500     Biso  1.000000 Nb
   Nb31       1.0     0.485322      0.004579      0.493745     Biso  1.000000 Nb
   Nb32       1.0     0.503838      0.996124      0.750490     Biso  1.000000 Nb
   Nb33       1.0     0.837011      0.162614      0.667423     Biso  1.000000 Nb
   Nb34       1.0     0.836668      0.165115      0.915868     Biso  1.000000 Nb
   Nb35       1.0     0.669433      0.330266      0.833593     Biso  1.000000 Nb
   Nb36       1.0     0.670560      0.331827      0.583934     Biso  1.000000 Nb
   Nb37       1.0     0.005243      0.502990      0.500221     Biso  1.000000 Nb
   Nb38       1.0     0.004530      0.494851      0.751121     Biso  1.000000 Nb
   Nb39       1.0     0.336219      0.662274      0.668460     Biso  1.000000 Nb
   Nb40       1.0     0.337121      0.664611      0.916821     Biso  1.000000 Nb
   Nb41       1.0     0.170074      0.830246      0.833625     Biso  1.000000 Nb
   Nb42       1.0     0.169984      0.828751      0.583158     Biso  1.000000 Nb
   Nb43       1.0     0.503704      0.500465      0.501406     Biso  1.000000 Nb
   Nb44       1.0     0.504763      0.496000      0.750830     Biso  1.000000 Nb
   Nb45       1.0     0.841541      0.661274      0.668402     Biso  1.000000 Nb
   Nb46       1.0     0.835648      0.664143      0.916808     Biso  1.000000 Nb
   Nb47       1.0     0.669564      0.829706      0.833691     Biso  1.000000 Nb
   Nb48       1.0     0.670304      0.817356      0.588465     Biso  1.000000 Nb
   N1         1.0     0.320145      0.313803      0.364793     Biso  1.000000 N
