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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'XCrySDen XSF file'
_cell_length_a                         12.76030
_cell_length_b                         9.52701
_cell_length_c                         15.90760
_cell_angle_alpha                      90
_cell_angle_beta                       93.42354
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'P 21/c'
_space_group_IT_number                 14

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x, y+1/2, -z+1/2'
   'x, -y+1/2, z+1/2'

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
   S1         1.0     0.984872      0.662966      0.414131     Biso  1.000000 S
   O1         1.0     0.433145      0.209859      0.671214     Biso  1.000000 O
   O5         1.0     0.436977      0.009497      0.594973     Biso  1.000000 O
   O9         1.0     0.407439      0.163550      0.444829     Biso  1.000000 O
   N1         1.0     0.210041      0.705966      0.467018     Biso  1.000000 N
   N5         1.0     0.407023      0.634077      0.727004     Biso  1.000000 N
   C1         1.0     0.089934      0.562081      0.378433     Biso  1.000000 C
   C5         1.0     0.192498      0.589923      0.412444     Biso  1.000000 C
   C9         1.0     0.155923      0.832617      0.446006     Biso  1.000000 C
   C13        1.0     0.049754      0.827167      0.416297     Biso  1.000000 C
   C17        1.0     0.994982      0.949174      0.392947     Biso  1.000000 C
   C21        1.0     0.044324      0.079349      0.400162     Biso  1.000000 C
   C25        1.0     0.149015      0.085976      0.430109     Biso  1.000000 C
   C29        1.0     0.204772      0.964323      0.452362     Biso  1.000000 C
   C33        1.0     0.071533      0.455173      0.319551     Biso  1.000000 C
   C37        1.0     0.153705      0.370341      0.295621     Biso  1.000000 C
   C41        1.0     0.254798      0.393599      0.330750     Biso  1.000000 C
   C45        1.0     0.274052      0.502291      0.388422     Biso  1.000000 C
   C49        1.0     0.308607      0.712662      0.518534     Biso  1.000000 C
   C53        1.0     0.316291      0.597333      0.586009     Biso  1.000000 C
   C57        1.0     0.423870      0.602181      0.636623     Biso  1.000000 C
   C61        1.0     0.350183      0.514172      0.765531     Biso  1.000000 C
   C65        1.0     0.247072      0.486272      0.712925     Biso  1.000000 C
   C69        1.0     0.228629      0.605358      0.648614     Biso  1.000000 C
   C73        1.0     0.233004      0.746067      0.695906     Biso  1.000000 C
   C77        1.0     0.345626      0.768093      0.733715     Biso  1.000000 C
   C81        1.0     0.425798      0.140375      0.602333     Biso  1.000000 C
   C85        1.0     0.401752      0.230414      0.523454     Biso  1.000000 C
   H1         1.0     0.402985      0.423610      0.766953     Biso  1.000000 H
   H5         1.0     0.176930      0.744602      0.745711     Biso  1.000000 H
   H9         1.0     0.476437      0.683539      0.614016     Biso  1.000000 H
   H13        1.0     0.480833      0.650971      0.763118     Biso  1.000000 H
   H17        1.0     0.337132      0.543677      0.830562     Biso  1.000000 H
   H21        1.0     0.313996      0.815594      0.548956     Biso  1.000000 H
   H25        1.0     0.251592      0.385127      0.680257     Biso  1.000000 H
   H29        1.0     0.912867      0.941469      0.370624     Biso  1.000000 H
   H33        1.0     0.319511      0.327405      0.313296     Biso  1.000000 H
   H37        1.0     0.152345      0.592736      0.613839     Biso  1.000000 H
   H41        1.0     0.181848      0.479613      0.754739     Biso  1.000000 H
   H45        1.0     0.001387      0.174902      0.383055     Biso  1.000000 H
   H49        1.0     0.287094      0.974616      0.473563     Biso  1.000000 H
   H53        1.0     0.992250      0.438833      0.292077     Biso  1.000000 H
   H57        1.0     0.347995      0.795408      0.800603     Biso  1.000000 H
   H61        1.0     0.189330      0.186550      0.434523     Biso  1.000000 H
   H65        1.0     0.463866      0.500236      0.636003     Biso  1.000000 H
   H69        1.0     0.210242      0.834014      0.654183     Biso  1.000000 H
   H73        1.0     0.308870      0.494956      0.554610     Biso  1.000000 H
   H77        1.0     0.387762      0.849669      0.700466     Biso  1.000000 H
   H81        1.0     0.353951      0.519323      0.414206     Biso  1.000000 H
   H85        1.0     0.138024      0.285857      0.250500     Biso  1.000000 H
   H89        1.0     0.377154      0.706891      0.479395     Biso  1.000000 H
   H93        1.0     0.454211      0.323141      0.529227     Biso  1.000000 H
   H97        1.0     0.321296      0.271079      0.527121     Biso  1.000000 H
   H101       1.0     0.466798      0.096071      0.445522     Biso  1.000000 H
