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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'XCrySDen XSF file'
_cell_length_a                         8.53772
_cell_length_b                         8.63958
_cell_length_c                         28.06476
_cell_angle_alpha                      87.45896
_cell_angle_beta                       87.40314
_cell_angle_gamma                      74.27330
_space_group_name_H-M_alt              'P -1'
_space_group_IT_number                 2

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-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
   S1         1.0     0.278230      0.401889      0.490082     Biso  1.000000 S
   N1         1.0     0.411254      0.310130      0.392346     Biso  1.000000 N
   N3         1.0     0.954681      0.227308      0.323674     Biso  1.000000 N
   C1         1.0     0.317548      0.206054      0.467570     Biso  1.000000 C
   C3         1.0     0.387522      0.179414      0.421214     Biso  1.000000 C
   C5         1.0     0.289177      0.457930      0.393070     Biso  1.000000 C
   C7         1.0     0.208032      0.511328      0.436744     Biso  1.000000 C
   C9         1.0     0.081006      0.652091      0.438417     Biso  1.000000 C
   C11        1.0     0.036121      0.745825      0.396907     Biso  1.000000 C
   C13        1.0     0.120063      0.698010      0.353947     Biso  1.000000 C
   C15        1.0     0.244103      0.554789      0.351683     Biso  1.000000 C
   C17        1.0     0.285317      0.079975      0.495684     Biso  1.000000 C
   C19        1.0     0.324855      0.924697      0.478561     Biso  1.000000 C
   C21        1.0     0.395327      0.896479      0.432876     Biso  1.000000 C
   C23        1.0     0.426895      0.021972      0.404522     Biso  1.000000 C
   C25        1.0     0.523739      0.275118      0.350935     Biso  1.000000 C
   C27        1.0     0.699882      0.201755      0.365549     Biso  1.000000 C
   C29        1.0     0.809107      0.164513      0.320002     Biso  1.000000 C
   C31        1.0     0.045591      0.160198      0.367647     Biso  1.000000 C
   C33        1.0     0.936487      0.215055      0.412451     Biso  1.000000 C
   C35        1.0     0.766727      0.310447      0.396643     Biso  1.000000 C
   C37        1.0     0.782571      0.460309      0.367461     Biso  1.000000 C
   C39        1.0     0.902980      0.407536      0.324770     Biso  1.000000 C
   H1         1.0     0.040426      0.192762      0.293648     Biso  1.000000 H
   H3         1.0     0.517251      0.387709      0.330608     Biso  1.000000 H
   H5         1.0     0.488411      0.195840      0.326162     Biso  1.000000 H
   H7         1.0     0.232572      0.103902      0.531568     Biso  1.000000 H
   H9         1.0     0.302532      0.825858      0.500836     Biso  1.000000 H
   H11        1.0     0.478440      0.998006      0.368581     Biso  1.000000 H
   H13        1.0     0.424417      0.776131      0.418749     Biso  1.000000 H
   H15        1.0     0.684466      0.346544      0.427802     Biso  1.000000 H
   H17        1.0     0.306315      0.521011      0.317465     Biso  1.000000 H
   H19        1.0     0.018137      0.687633      0.472465     Biso  1.000000 H
   H21        1.0     0.014021      0.446544      0.327318     Biso  1.000000 H
   H23        1.0     0.849918      0.451432      0.290317     Biso  1.000000 H
   H25        1.0     0.706738      0.088765      0.386162     Biso  1.000000 H
   H27        1.0     0.663179      0.528775      0.354807     Biso  1.000000 H
   H29        1.0     0.826518      0.539181      0.390034     Biso  1.000000 H
   H31        1.0     0.088210      0.771425      0.321363     Biso  1.000000 H
   H33        1.0     0.936628      0.855850      0.398339     Biso  1.000000 H
   H35        1.0     0.745095      0.223872      0.288352     Biso  1.000000 H
   H37        1.0     0.851119      0.036428      0.313221     Biso  1.000000 H
   H39        1.0     0.085171      0.029216      0.364943     Biso  1.000000 H
   H41        1.0     0.154604      0.203420      0.365959     Biso  1.000000 H
   H43        1.0     0.989513      0.290287      0.433803     Biso  1.000000 H
   H45        1.0     0.929586      0.110175      0.435202     Biso  1.000000 H
   O1         1.0     0.196649      0.177322      0.260204     Biso  1.000000 O
   O3         1.0     0.400248      0.047251      0.210523     Biso  1.000000 O
   O5         1.0     0.018717      0.972680      0.245442     Biso  1.000000 O
   C41        1.0     0.264222      0.064109      0.232624     Biso  1.000000 C
   C43        1.0     0.180937      0.930957      0.224930     Biso  1.000000 C
   H47        1.0     0.256865      0.818450      0.241209     Biso  1.000000 H
   H49        1.0     0.181896      0.912620      0.186302     Biso  1.000000 H
   H51        1.0     0.966017      0.887295      0.241548     Biso  1.000000 H
   O7         1.0     0.519380      0.569402      0.267577     Biso  1.000000 O
   O9         1.0     0.725371      0.636320      0.226052     Biso  1.000000 O
   O11        1.0     0.645221      0.936777      0.270591     Biso  1.000000 O
   C45        1.0     0.610504      0.660370      0.258184     Biso  1.000000 C
   C47        1.0     0.587345      0.806913      0.289816     Biso  1.000000 C
   H53        1.0     0.654413      0.762654      0.322530     Biso  1.000000 H
   H55        1.0     0.457109      0.846365      0.300592     Biso  1.000000 H
   H57        1.0     0.562698      0.993962      0.247237     Biso  1.000000 H
   S3         1.0     0.904351      0.774013      0.012120     Biso  1.000000 S
   N5         1.0     0.788578      0.877948      0.110205     Biso  1.000000 N
   N7         1.0     0.739780      0.395603      0.171614     Biso  1.000000 N
   C49        1.0     0.700505      0.807987      0.034570     Biso  1.000000 C
   C51        1.0     0.662348      0.864033      0.081173     Biso  1.000000 C
   C53        1.0     0.937467      0.757236      0.109092     Biso  1.000000 C
   C55        1.0     0.004566      0.691744      0.065122     Biso  1.000000 C
   C57        1.0     0.150472      0.570471      0.063330     Biso  1.000000 C
   C59        1.0     0.235459      0.516132      0.104901     Biso  1.000000 C
   C61        1.0     0.170803      0.579801      0.148555     Biso  1.000000 C
   C63        1.0     0.021161      0.696120      0.150784     Biso  1.000000 C
   C65        1.0     0.579152      0.785778      0.005966     Biso  1.000000 C
   C67        1.0     0.417839      0.822243      0.023020     Biso  1.000000 C
   C69        1.0     0.378955      0.878567      0.069039     Biso  1.000000 C
   C71        1.0     0.499407      0.899450      0.098110     Biso  1.000000 C
   C73        1.0     0.746365      0.982212      0.151150     Biso  1.000000 C
   C75        1.0     0.682779      0.160210      0.135754     Biso  1.000000 C
   C77        1.0     0.653931      0.266834      0.180120     Biso  1.000000 C
   C79        1.0     0.679497      0.494780      0.127677     Biso  1.000000 C
   C81        1.0     0.720155      0.390084      0.083472     Biso  1.000000 C
   C83        1.0     0.800545      0.216187      0.099915     Biso  1.000000 C
   C85        1.0     0.959921      0.211718      0.123906     Biso  1.000000 C
   C87        1.0     0.919975      0.320794      0.167194     Biso  1.000000 C
   H59        1.0     0.659394      0.945301      0.175998     Biso  1.000000 H
   H61        1.0     0.857391      0.968061      0.170764     Biso  1.000000 H
   H63        1.0     0.467060      0.940111      0.134403     Biso  1.000000 H
   H65        1.0     0.611339      0.743947      0.969847     Biso  1.000000 H
   H67        1.0     0.962627      0.731585      0.185339     Biso  1.000000 H
   H69        1.0     0.322392      0.808117      0.000486     Biso  1.000000 H
   H71        1.0     0.253476      0.904831      0.082860     Biso  1.000000 H
   H73        1.0     0.233677      0.535242      0.181446     Biso  1.000000 H
   H75        1.0     0.826746      0.137099      0.069367     Biso  1.000000 H
   H77        1.0     0.566103      0.177111      0.118412     Biso  1.000000 H
   H79        1.0     0.350182      0.422376      0.103101     Biso  1.000000 H
   H81        1.0     0.197660      0.519685      0.029067     Biso  1.000000 H
   H83        1.0     0.041915      0.253633      0.098328     Biso  1.000000 H
   H85        1.0     0.023852      0.088239      0.135091     Biso  1.000000 H
   H87        1.0     0.548616      0.548499      0.133682     Biso  1.000000 H
   H89        1.0     0.738270      0.592372      0.125962     Biso  1.000000 H
   H91        1.0     0.977634      0.419495      0.163861     Biso  1.000000 H
   H93        1.0     0.955949      0.255118      0.200984     Biso  1.000000 H
   H95        1.0     0.704498      0.197321      0.212177     Biso  1.000000 H
   H97        1.0     0.525120      0.323716      0.188252     Biso  1.000000 H
   H99        1.0     0.609256      0.397281      0.064149     Biso  1.000000 H
   H101       1.0     0.803009      0.434289      0.058738     Biso  1.000000 H
   H103       1.0     0.720730      0.484730      0.199940     Biso  1.000000 H
