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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  '3D'
_cell_length_a                         32.00000
_cell_length_b                         32.00000
_cell_length_c                         40.00000
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_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_U_iso_or_equiv
   _atom_site_type_symbol
   Ca1        1.0     0.572097      0.507783      0.282770     Uiso  0.023903 Ca
   Ca2        1.0     0.448458      0.587081      0.286631     Uiso  0.023903 Ca
   Ca3        1.0     0.445966      0.433083      0.285596     Uiso  0.023903 Ca
   S1         1.0     0.539617      0.572835      0.297714     Uiso  0.023903 S
   O1         1.0     0.540862      0.547982      0.266229     Uiso  0.023903 O
   O2         1.0     0.521667      0.546842      0.325081     Uiso  0.023903 O
   O3         1.0     0.582808      0.585911      0.306892     Uiso  0.023903 O
   O4         1.0     0.513130      0.610604      0.292653     Uiso  0.023903 O
   S2         1.0     0.415216      0.511457      0.288464     Uiso  0.023903 S
   O5         1.0     0.397464      0.469147      0.294803     Uiso  0.023903 O
   O6         1.0     0.439695      0.525223      0.318175     Uiso  0.023903 O
   O7         1.0     0.443107      0.509860      0.258663     Uiso  0.023903 O
   O8         1.0     0.380596      0.541599      0.282213     Uiso  0.023903 O
   S3         1.0     0.530596      0.399285      0.287877     Uiso  0.023903 S
   O9         1.0     0.492932      0.377089      0.275055     Uiso  0.023903 O
   O10        1.0     0.519892      0.421478      0.319484     Uiso  0.023903 O
   O11        1.0     0.564474      0.368420      0.294456     Uiso  0.023903 O
   O12        1.0     0.545083      0.430154      0.262512     Uiso  0.023903 O
   O13        1.0     0.628864      0.473827      0.271681     Uiso  0.023903 O
   H1         1.0     0.637963      0.464733      0.250000     Uiso  0.023903 H
   H2         1.0     0.653192      0.476032      0.285613     Uiso  0.023903 H
   O14        1.0     0.635739      0.550436      0.282659     Uiso  0.023903 O
   H3         1.0     0.655106      0.555886      0.264857     Uiso  0.023903 H
   H4         1.0     0.649576      0.556969      0.303303     Uiso  0.023903 H
   O15        1.0     0.459663      0.652973      0.278622     Uiso  0.023903 O
   H5         1.0     0.463423      0.666520      0.257420     Uiso  0.023903 H
   H6         1.0     0.449032      0.673453      0.293959     Uiso  0.023903 H
   O16        1.0     0.385784      0.630883      0.290463     Uiso  0.023903 O
   H7         1.0     0.373354      0.648360      0.273681     Uiso  0.023903 H
   H8         1.0     0.375788      0.640303      0.311800     Uiso  0.023903 H
   O17        1.0     0.383325      0.410490      0.276360     Uiso  0.023903 O
   H9         1.0     0.370124      0.407958      0.254904     Uiso  0.023903 H
   H10        1.0     0.369813      0.391182      0.291211     Uiso  0.023903 H
   O18        1.0     0.438509      0.356926      0.288609     Uiso  0.023903 O
   H11        1.0     0.430112      0.337490      0.271607     Uiso  0.023903 H
   H12        1.0     0.435115      0.343318      0.309825     Uiso  0.023903 H
   Ca4        1.0     0.510804      0.579543      0.366130     Uiso  0.023903 Ca
   Ca5        1.0     0.395137      0.489013      0.369991     Uiso  0.023903 Ca
   Ca6        1.0     0.539679      0.435824      0.368956     Uiso  0.023903 Ca
   S4         1.0     0.438678      0.570359      0.381074     Uiso  0.023903 S
   O19        1.0     0.462548      0.563330      0.349589     Uiso  0.023903 O
   O20        1.0     0.457288      0.544834      0.408441     Uiso  0.023903 O
   O21        1.0     0.440593      0.615445      0.390252     Uiso  0.023903 O
   O22        1.0     0.394282      0.557825      0.376013     Uiso  0.023903 O
   S5         1.0     0.455547      0.432670      0.371824     Uiso  0.023903 S
   O23        1.0     0.489625      0.401946      0.378163     Uiso  0.023903 O
   O24        1.0     0.450633      0.460321      0.401535     Uiso  0.023903 O
   O25        1.0     0.466262      0.458470      0.342023     Uiso  0.023903 O
   O26        1.0     0.415666      0.409942      0.365573     Uiso  0.023903 O
   S6         1.0     0.599520      0.504551      0.371237     Uiso  0.023903 S
   O27        1.0     0.608038      0.461672      0.358415     Uiso  0.023903 O
   O28        1.0     0.575038      0.501774      0.402844     Uiso  0.023903 O
   O29        1.0     0.639839      0.526341      0.377816     Uiso  0.023903 O
   O30        1.0     0.575164      0.528417      0.345872     Uiso  0.023903 O
   O31        1.0     0.561597      0.621918      0.355041     Uiso  0.023903 O
   H13        1.0     0.573185      0.627505      0.333360     Uiso  0.023903 H
   H14        1.0     0.567547      0.645611      0.368973     Uiso  0.023903 H
   O32        1.0     0.491552      0.653698      0.366019     Uiso  0.023903 O
   H15        1.0     0.492801      0.673778      0.348217     Uiso  0.023903 H
   H16        1.0     0.489954      0.668916      0.386663     Uiso  0.023903 H
   O33        1.0     0.336637      0.521343      0.361982     Uiso  0.023903 O
   H17        1.0     0.325091      0.529364      0.340780     Uiso  0.023903 H
   H18        1.0     0.313796      0.518069      0.377319     Uiso  0.023903 H
   O34        1.0     0.333100      0.444313      0.373823     Uiso  0.023903 O
   H19        1.0     0.312500      0.438349      0.357040     Uiso  0.023903 H
   H20        1.0     0.320909      0.437988      0.395160     Uiso  0.023903 H
   O35        1.0     0.540326      0.369236      0.359720     Uiso  0.023903 O
   H21        1.0     0.538358      0.355939      0.338264     Uiso  0.023903 H
   H22        1.0     0.554091      0.350107      0.374571     Uiso  0.023903 H
   O36        1.0     0.609105      0.403644      0.371969     Uiso  0.023903 O
   H23        1.0     0.624679      0.389301      0.354966     Uiso  0.023903 H
   H24        1.0     0.620829      0.395947      0.393185     Uiso  0.023903 H
   Ca7        1.0     0.423238      0.546298      0.449490     Uiso  0.023903 Ca
   Ca8        1.0     0.470509      0.407229      0.453351     Uiso  0.023903 Ca
   Ca9        1.0     0.568433      0.526110      0.452316     Uiso  0.023903 Ca
   S7         1.0     0.408097      0.475183      0.464434     Uiso  0.023903 S
   O37        1.0     0.422612      0.495395      0.432949     Uiso  0.023903 O
   O38        1.0     0.438334      0.484324      0.491801     Uiso  0.023903 O
   O39        1.0     0.366171      0.491875      0.473612     Uiso  0.023903 O
   O40        1.0     0.405272      0.429139      0.459373     Uiso  0.023903 O
   S8         1.0     0.543636      0.445652      0.455184     Uiso  0.023903 S
   O41        1.0     0.583887      0.467678      0.461523     Uiso  0.023903 O
   O42        1.0     0.515913      0.450143      0.484895     Uiso  0.023903 O
   O43        1.0     0.522819      0.464284      0.425383     Uiso  0.023903 O
   O44        1.0     0.551924      0.400505      0.448933     Uiso  0.023903 O
   S9         1.0     0.523313      0.605284      0.454597     Uiso  0.023903 S
   O45        1.0     0.566600      0.599169      0.441775     Uiso  0.023903 O
   O46        1.0     0.517852      0.581257      0.486204     Uiso  0.023903 O
   O47        1.0     0.516054      0.650536      0.461176     Uiso  0.023903 O
   O48        1.0     0.492744      0.590172      0.429232     Uiso  0.023903 O
   O49        1.0     0.400006      0.608232      0.438401     Uiso  0.023903 O
   H25        1.0     0.398558      0.621015      0.416720     Uiso  0.023903 H
   H26        1.0     0.379606      0.621670      0.452333     Uiso  0.023903 H
   O50        1.0     0.346885      0.552606      0.449379     Uiso  0.023903 O
   H27        1.0     0.328342      0.560413      0.431577     Uiso  0.023903 H
   H28        1.0     0.331992      0.556121      0.470023     Uiso  0.023903 H
   O51        1.0     0.420679      0.362682      0.445342     Uiso  0.023903 O
   H29        1.0     0.409296      0.354431      0.424140     Uiso  0.023903 H
   H30        1.0     0.416230      0.340041      0.460679     Uiso  0.023903 H
   O52        1.0     0.492223      0.333914      0.457183     Uiso  0.023903 O
   H31        1.0     0.491052      0.312500      0.440400     Uiso  0.023903 H
   H32        1.0     0.494169      0.320318      0.478520     Uiso  0.023903 H
   O53        1.0     0.631501      0.504738      0.443080     Uiso  0.023903 O
   H33        1.0     0.643402      0.498491      0.421624     Uiso  0.023903 H
   H34        1.0     0.654101      0.511417      0.457931     Uiso  0.023903 H
   O54        1.0     0.621727      0.581020      0.455329     Uiso  0.023903 O
   H35        1.0     0.640407      0.590986      0.438326     Uiso  0.023903 H
   H36        1.0     0.632863      0.589546      0.476545     Uiso  0.023903 H
   Ca10       1.0     0.426116      0.453588      0.532850     Uiso  0.023903 Ca
   Ca11       1.0     0.572993      0.452299      0.536711     Uiso  0.023903 Ca
   Ca12       1.0     0.493104      0.583978      0.535676     Uiso  0.023903 Ca
   S10        1.0     0.488246      0.415819      0.547794     Uiso  0.023903 S
   O55        1.0     0.473959      0.436192      0.516309     Uiso  0.023903 O
   O56        1.0     0.489600      0.447378      0.575161     Uiso  0.023903 O
   O57        1.0     0.458649      0.381753      0.556972     Uiso  0.023903 O
   O58        1.0     0.530776      0.397952      0.542733     Uiso  0.023903 O
   S11        1.0     0.560865      0.534011      0.538543     Uiso  0.023903 S
   O59        1.0     0.553362      0.579276      0.544883     Uiso  0.023903 O
   O60        1.0     0.547474      0.509324      0.568255     Uiso  0.023903 O
   O61        1.0     0.536406      0.520512      0.508743     Uiso  0.023903 O
   O62        1.0     0.606218      0.526930      0.532293     Uiso  0.023903 O
   S12        1.0     0.403474      0.567524      0.537956     Uiso  0.023903 S
   O63        1.0     0.423536      0.606367      0.525135     Uiso  0.023903 O
   O64        1.0     0.424351      0.554438      0.569564     Uiso  0.023903 O
   O65        1.0     0.358363      0.575612      0.544536     Uiso  0.023903 O
   O66        1.0     0.407647      0.533681      0.512591     Uiso  0.023903 O
   O67        1.0     0.359985      0.452104      0.521761     Uiso  0.023903 O
   H37        1.0     0.347441      0.454957      0.500080     Uiso  0.023903 H
   H38        1.0     0.340566      0.437284      0.535693     Uiso  0.023903 H
   O68        1.0     0.394956      0.383597      0.532739     Uiso  0.023903 O
   H39        1.0     0.381465      0.368672      0.514936     Uiso  0.023903 H
   H40        1.0     0.386722      0.370700      0.553382     Uiso  0.023903 H
   O69        1.0     0.598594      0.390557      0.528702     Uiso  0.023903 O
   H41        1.0     0.602624      0.377089      0.507500     Uiso  0.023903 H
   H42        1.0     0.618497      0.378883      0.544039     Uiso  0.023903 H
   O70        1.0     0.649367      0.448593      0.540543     Uiso  0.023903 O
   H43        1.0     0.669194      0.440419      0.523760     Uiso  0.023903 H
   H44        1.0     0.662843      0.445942      0.561880     Uiso  0.023903 H
   O71        1.0     0.534098      0.636456      0.526440     Uiso  0.023903 O
   H45        1.0     0.543924      0.645627      0.504984     Uiso  0.023903 H
   H46        1.0     0.535254      0.659994      0.541291     Uiso  0.023903 H
   O72        1.0     0.458866      0.652412      0.538689     Uiso  0.023903 O
   H47        1.0     0.455625      0.673335      0.521686     Uiso  0.023903 H
   H48        1.0     0.454494      0.665738      0.559905     Uiso  0.023903 H
   Ca13       1.0     0.514983      0.426621      0.616210     Uiso  0.023903 Ca
   Ca14       1.0     0.564687      0.564838      0.620071     Uiso  0.023903 Ca
   Ca15       1.0     0.414017      0.532898      0.619036     Uiso  0.023903 Ca
   S13        1.0     0.571145      0.472800      0.631154     Uiso  0.023903 S
   O73        1.0     0.547197      0.466039      0.599669     Uiso  0.023903 O
   O74        1.0     0.541801      0.484496      0.658521     Uiso  0.023903 O
   O75        1.0     0.593530      0.433616      0.640332     Uiso  0.023903 O
   O76        1.0     0.602050      0.507047      0.626093     Uiso  0.023903 O
   S14        1.0     0.483552      0.580365      0.621903     Uiso  0.023903 S
   O77        1.0     0.438347      0.588226      0.628243     Uiso  0.023903 O
   O78        1.0     0.502434      0.559575      0.651615     Uiso  0.023903 O
   O79        1.0     0.488220      0.552820      0.592103     Uiso  0.023903 O
   O80        1.0     0.505208      0.620838      0.615653     Uiso  0.023903 O
   S15        1.0     0.399959      0.442861      0.621316     Uiso  0.023903 S
   O81        1.0     0.369917      0.474621      0.608495     Uiso  0.023903 O
   O82        1.0     0.419204      0.458247      0.652924     Uiso  0.023903 O
   O83        1.0     0.377433      0.402948      0.627895     Uiso  0.023903 O
   O84        1.0     0.433283      0.435628      0.595951     Uiso  0.023903 O
   O85        1.0     0.494552      0.363707      0.605121     Uiso  0.023903 O
   H49        1.0     0.487719      0.352808      0.583440     Uiso  0.023903 H
   H50        1.0     0.502131      0.340484      0.619053     Uiso  0.023903 H
   O86        1.0     0.570763      0.374103      0.616099     Uiso  0.023903 O
   H51        1.0     0.580398      0.356441      0.598296     Uiso  0.023903 H
   H52        1.0     0.580219      0.362072      0.636742     Uiso  0.023903 H
   O87        1.0     0.631418      0.568621      0.612062     Uiso  0.023903 O
   H53        1.0     0.645462      0.567980      0.590860     Uiso  0.023903 H
   H54        1.0     0.649009      0.583555      0.627399     Uiso  0.023903 H
   O88        1.0     0.593397      0.635707      0.623903     Uiso  0.023903 O
   H55        1.0     0.607659      0.651724      0.607120     Uiso  0.023903 H
   H56        1.0     0.600349      0.647553      0.645240     Uiso  0.023903 H
   O89        1.0     0.378014      0.588917      0.609800     Uiso  0.023903 O
   H57        1.0     0.372600      0.601220      0.588344     Uiso  0.023903 H
   H58        1.0     0.356177      0.597780      0.624651     Uiso  0.023903 H
   O90        1.0     0.338117      0.523171      0.622049     Uiso  0.023903 O
   H59        1.0     0.317297      0.527018      0.605046     Uiso  0.023903 H
   H60        1.0     0.324094      0.523443      0.643265     Uiso  0.023903 H
   Ca16       1.0     0.570179      0.502525      0.699570     Uiso  0.023903 Ca
   Ca17       1.0     0.456118      0.595071      0.703431     Uiso  0.023903 Ca
   Ca18       1.0     0.436529      0.442304      0.702395     Uiso  0.023903 Ca
   S16        1.0     0.545129      0.570783      0.714513     Uiso  0.023903 S
   O91        1.0     0.543605      0.545946      0.683029     Uiso  0.023903 O
   O92        1.0     0.524402      0.546946      0.741881     Uiso  0.023903 O
   O93        1.0     0.589506      0.578978      0.723692     Uiso  0.023903 O
   O94        1.0     0.523004      0.611262      0.709453     Uiso  0.023903 O
   S17        1.0     0.414678      0.523611      0.705263     Uiso  0.023903 S
   O95        1.0     0.392335      0.483535      0.711603     Uiso  0.023903 O
   O96        1.0     0.440536      0.534571      0.734975     Uiso  0.023903 O
   O97        1.0     0.442219      0.518923      0.675463     Uiso  0.023903 O
   O98        1.0     0.383623      0.557413      0.699013     Uiso  0.023903 O
   S18        1.0     0.516878      0.399311      0.704676     Uiso  0.023903 S
   O99        1.0     0.476981      0.381438      0.691855     Uiso  0.023903 O
   O100       1.0     0.508707      0.422556      0.736284     Uiso  0.023903 O
   O101       1.0     0.547117      0.364872      0.711255     Uiso  0.023903 O
   O102       1.0     0.534707      0.428379      0.679311     Uiso  0.023903 O
   O103       1.0     0.622821      0.462471      0.688481     Uiso  0.023903 O
   H61        1.0     0.630853      0.452422      0.666800     Uiso  0.023903 H
   H62        1.0     0.647244      0.461959      0.702413     Uiso  0.023903 H
   O104       1.0     0.638167      0.537841      0.699459     Uiso  0.023903 O
   H63        1.0     0.658020      0.541105      0.681656     Uiso  0.023903 H
   H64        1.0     0.652645      0.542796      0.720102     Uiso  0.023903 H
   O105       1.0     0.474577      0.659310      0.695421     Uiso  0.023903 O
   H65        1.0     0.479819      0.672355      0.674220     Uiso  0.023903 H
   H66        1.0     0.466288      0.680845      0.710759     Uiso  0.023903 H
   O106       1.0     0.398700      0.645567      0.707262     Uiso  0.023903 O
   H67        1.0     0.388290      0.664317      0.690480     Uiso  0.023903 H
   H68        1.0     0.389814      0.656040      0.728599     Uiso  0.023903 H
   O107       1.0     0.371765      0.426812      0.693160     Uiso  0.023903 O
   H69        1.0     0.358364      0.425764      0.671704     Uiso  0.023903 H
   H70        1.0     0.356191      0.409125      0.708011     Uiso  0.023903 H
   O108       1.0     0.420655      0.367448      0.705409     Uiso  0.023903 O
   H71        1.0     0.410150      0.349065      0.688406     Uiso  0.023903 H
   H72        1.0     0.415769      0.354301      0.726625     Uiso  0.023903 H
