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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'XCrySDen XSF file'
_cell_length_a                         12.76466
_cell_length_b                         9.52648
_cell_length_c                         15.89984
_cell_angle_alpha                      90
_cell_angle_beta                       93.43271
_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     0.985136      0.662125      0.414314     Biso  1.000000 S
   O1         1.0     0.407157      0.163469      0.444760     Biso  1.000000 O
   O5         1.0     0.433532      0.210204      0.671204     Biso  1.000000 O
   O9         1.0     0.437305      0.009688      0.595056     Biso  1.000000 O
   N1         1.0     0.406793      0.634164      0.727000     Biso  1.000000 N
   N5         1.0     0.210378      0.705565      0.466661     Biso  1.000000 N
   C1         1.0     0.316388      0.597093      0.585845     Biso  1.000000 C
   C5         1.0     0.228609      0.605332      0.648327     Biso  1.000000 C
   C9         1.0     0.232917      0.746149      0.695535     Biso  1.000000 C
   C13        1.0     0.423818      0.601885      0.636659     Biso  1.000000 C
   C17        1.0     0.345467      0.768277      0.733411     Biso  1.000000 C
   C21        1.0     0.349805      0.514476      0.765613     Biso  1.000000 C
   C25        1.0     0.246887      0.486403      0.712799     Biso  1.000000 C
   C29        1.0     0.308894      0.712287      0.518236     Biso  1.000000 C
   C33        1.0     0.192714      0.589392      0.412179     Biso  1.000000 C
   C37        1.0     0.090099      0.561388      0.378384     Biso  1.000000 C
   C41        1.0     0.274178      0.501768      0.388019     Biso  1.000000 C
   C45        1.0     0.254781      0.392971      0.330403     Biso  1.000000 C
   C49        1.0     0.071554      0.454387      0.319559     Biso  1.000000 C
   C53        1.0     0.153628      0.369560      0.295487     Biso  1.000000 C
   C57        1.0     0.156053      0.832096      0.445796     Biso  1.000000 C
   C61        1.0     0.049855      0.826420      0.416243     Biso  1.000000 C
   C65        1.0     0.204706      0.963932      0.452139     Biso  1.000000 C
   C69        1.0     0.148768      0.085453      0.429899     Biso  1.000000 C
   C73        1.0     0.044103      0.078577      0.399968     Biso  1.000000 C
   C77        1.0     0.994929      0.948285      0.392866     Biso  1.000000 C
   C81        1.0     0.401505      0.230396      0.523409     Biso  1.000000 C
   C85        1.0     0.426005      0.140561      0.602344     Biso  1.000000 C
   H1         1.0     0.402556      0.423872      0.767345     Biso  1.000000 H
   H5         1.0     0.176836      0.744714      0.745337     Biso  1.000000 H
   H9         1.0     0.476511      0.683052      0.614030     Biso  1.000000 H
   H13        1.0     0.480548      0.651138      0.763200     Biso  1.000000 H
   H17        1.0     0.336517      0.544290      0.830580     Biso  1.000000 H
   H21        1.0     0.314346      0.815317      0.548560     Biso  1.000000 H
   H25        1.0     0.251521      0.385181      0.680214     Biso  1.000000 H
   H29        1.0     0.912833      0.940361      0.370590     Biso  1.000000 H
   H33        1.0     0.319430      0.326804      0.312832     Biso  1.000000 H
   H37        1.0     0.152421      0.592645      0.613432     Biso  1.000000 H
   H41        1.0     0.181559      0.479799      0.754500     Biso  1.000000 H
   H45        1.0     0.001046      0.173999      0.382775     Biso  1.000000 H
   H49        1.0     0.287018      0.974425      0.473282     Biso  1.000000 H
   H53        1.0     0.992221      0.437937      0.292260     Biso  1.000000 H
   H57        1.0     0.347763      0.795974      0.800269     Biso  1.000000 H
   H61        1.0     0.188923      0.186135      0.434278     Biso  1.000000 H
   H65        1.0     0.463700      0.499850      0.636268     Biso  1.000000 H
   H69        1.0     0.210163      0.834034      0.653737     Biso  1.000000 H
   H73        1.0     0.308983      0.494666      0.554483     Biso  1.000000 H
   H77        1.0     0.387649      0.849655      0.700035     Biso  1.000000 H
   H81        1.0     0.354118      0.518881      0.413650     Biso  1.000000 H
   H85        1.0     0.137808      0.284986      0.250426     Biso  1.000000 H
   H89        1.0     0.377439      0.706269      0.479127     Biso  1.000000 H
   H93        1.0     0.453703      0.323379      0.529041     Biso  1.000000 H
   H97        1.0     0.320983      0.270666      0.527202     Biso  1.000000 H
   H101       1.0     0.466524      0.096046      0.445471     Biso  1.000000 H
