# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'zcz                                   '
_cell_length_a                         13.25774
_cell_length_b                         13.25774
_cell_length_c                         23.95607
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_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
   C1         1.0     0.202479      0.548748      0.562734     Biso  1.000000 C
   C2         1.0     0.797521      0.451252      0.562734     Biso  1.000000 C
   C3         1.0     0.548748      0.797521      0.437266     Biso  1.000000 C
   C4         1.0     0.451252      0.202479      0.437266     Biso  1.000000 C
   C5         1.0     0.297520      0.048748      0.437266     Biso  1.000000 C
   C6         1.0     0.702479      0.951252      0.437266     Biso  1.000000 C
   C7         1.0     0.951252      0.297520      0.562734     Biso  1.000000 C
   C8         1.0     0.048748      0.702479      0.562734     Biso  1.000000 C
   C9         1.0     0.284858      0.291261      0.547396     Biso  1.000000 C
   C10        1.0     0.715142      0.708739      0.547396     Biso  1.000000 C
   C11        1.0     0.291261      0.715142      0.452604     Biso  1.000000 C
   C12        1.0     0.708739      0.284858      0.452604     Biso  1.000000 C
   C13        1.0     0.215142      0.791261      0.452604     Biso  1.000000 C
   C14        1.0     0.784858      0.208739      0.452604     Biso  1.000000 C
   C15        1.0     0.208739      0.215142      0.547396     Biso  1.000000 C
   C16        1.0     0.791261      0.784858      0.547396     Biso  1.000000 C
   C17        1.0     0.247720      0.376685      0.575010     Biso  1.000000 C
   C18        1.0     0.752280      0.623315      0.575010     Biso  1.000000 C
   C19        1.0     0.376685      0.752280      0.424990     Biso  1.000000 C
   C20        1.0     0.623315      0.247720      0.424990     Biso  1.000000 C
   C21        1.0     0.252280      0.876685      0.424990     Biso  1.000000 C
   C22        1.0     0.747720      0.123315      0.424990     Biso  1.000000 C
   C23        1.0     0.123315      0.252280      0.575010     Biso  1.000000 C
   C24        1.0     0.876685      0.747720      0.575010     Biso  1.000000 C
   C25        1.0     0.419141      0.388995      0.502925     Biso  1.000000 C
   C26        1.0     0.580859      0.611005      0.502925     Biso  1.000000 C
   C27        1.0     0.388995      0.580859      0.497075     Biso  1.000000 C
   C28        1.0     0.611005      0.419141      0.497075     Biso  1.000000 C
   C29        1.0     0.080859      0.888995      0.497075     Biso  1.000000 C
   C30        1.0     0.919141      0.111005      0.497075     Biso  1.000000 C
   C31        1.0     0.111005      0.080859      0.502925     Biso  1.000000 C
   C32        1.0     0.888995      0.919141      0.502925     Biso  1.000000 C
   C33        1.0     0.279444      0.471922      0.556754     Biso  1.000000 C
   C34        1.0     0.720556      0.528078      0.556754     Biso  1.000000 C
   C35        1.0     0.471922      0.720556      0.443246     Biso  1.000000 C
   C36        1.0     0.528078      0.279444      0.443246     Biso  1.000000 C
   C37        1.0     0.220556      0.971922      0.443246     Biso  1.000000 C
   C38        1.0     0.779444      0.028078      0.443246     Biso  1.000000 C
   C39        1.0     0.028078      0.220556      0.556754     Biso  1.000000 C
   C40        1.0     0.971922      0.779444      0.556754     Biso  1.000000 C
   C41        1.0     0.371383      0.480713      0.522744     Biso  1.000000 C
   C42        1.0     0.628617      0.519287      0.522744     Biso  1.000000 C
   C43        1.0     0.480713      0.628617      0.477256     Biso  1.000000 C
   C44        1.0     0.519287      0.371383      0.477256     Biso  1.000000 C
   C45        1.0     0.128617      0.980713      0.477256     Biso  1.000000 C
   C46        1.0     0.871383      0.019287      0.477256     Biso  1.000000 C
   C47        1.0     0.019287      0.128617      0.522744     Biso  1.000000 C
   C48        1.0     0.980713      0.871383      0.522744     Biso  1.000000 C
   C49        1.0     0.360051      0.297409      0.507651     Biso  1.000000 C
   C50        1.0     0.639949      0.702591      0.507651     Biso  1.000000 C
   C51        1.0     0.297409      0.639949      0.492349     Biso  1.000000 C
   C52        1.0     0.702591      0.360051      0.492349     Biso  1.000000 C
   C53        1.0     0.139949      0.797409      0.492349     Biso  1.000000 C
   C54        1.0     0.860051      0.202591      0.492349     Biso  1.000000 C
   C55        1.0     0.202591      0.139949      0.507651     Biso  1.000000 C
   C56        1.0     0.797409      0.860051      0.507651     Biso  1.000000 C
   C57        1.0     0.288454      0.135034      0.471072     Biso  1.000000 C
   C58        1.0     0.711546      0.864966      0.471072     Biso  1.000000 C
   C59        1.0     0.135034      0.711546      0.528928     Biso  1.000000 C
   C60        1.0     0.864966      0.288454      0.528928     Biso  1.000000 C
   C61        1.0     0.211546      0.635034      0.528928     Biso  1.000000 C
   C62        1.0     0.788454      0.364966      0.528928     Biso  1.000000 C
   C63        1.0     0.364966      0.211546      0.471072     Biso  1.000000 C
   C64        1.0     0.635034      0.788454      0.471072     Biso  1.000000 C
   C65        1.0     0.104957      0.529341      0.586863     Biso  1.000000 C
   C66        1.0     0.895043      0.470659      0.586863     Biso  1.000000 C
   C67        1.0     0.529341      0.895043      0.413137     Biso  1.000000 C
   C68        1.0     0.470659      0.104957      0.413137     Biso  1.000000 C
   C69        1.0     0.395043      0.029341      0.413137     Biso  1.000000 C
   C70        1.0     0.604957      0.970659      0.413137     Biso  1.000000 C
   C71        1.0     0.970659      0.395043      0.586863     Biso  1.000000 C
   C72        1.0     0.029341      0.604957      0.586863     Biso  1.000000 C
   C73        1.0     0.073582      0.426418      0.596457     Biso  1.000000 C
   C74        1.0     0.926418      0.573582      0.596457     Biso  1.000000 C
   C75        1.0     0.426418      0.926418      0.403543     Biso  1.000000 C
   C76        1.0     0.573582      0.073582      0.403543     Biso  1.000000 C
   C77        1.0     0.146817      0.353183      0.592520     Biso  1.000000 C
   C78        1.0     0.853183      0.646817      0.592520     Biso  1.000000 C
   C79        1.0     0.353183      0.853183      0.407480     Biso  1.000000 C
   C80        1.0     0.646817      0.146817      0.407480     Biso  1.000000 C
