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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'MOF-5, evacuated PBEsol               '
_cell_length_a                         25.86584
_cell_length_b                         25.86584
_cell_length_c                         25.86584
_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
   Zn1        1.0     0.293367      0.293367      0.206633     Biso  1.000000 Zn
   Zn2        1.0     0.706633      0.706633      0.793367     Biso  1.000000 Zn
   Zn3        1.0     0.706633      0.706633      0.206633     Biso  1.000000 Zn
   Zn4        1.0     0.293367      0.293367      0.793367     Biso  1.000000 Zn
   Zn5        1.0     0.706633      0.293367      0.793367     Biso  1.000000 Zn
   Zn6        1.0     0.293367      0.706633      0.206633     Biso  1.000000 Zn
   Zn7        1.0     0.293367      0.706633      0.793367     Biso  1.000000 Zn
   Zn8        1.0     0.706633      0.293367      0.206633     Biso  1.000000 Zn
   Zn9        1.0     0.206633      0.293367      0.293367     Biso  1.000000 Zn
   Zn10       1.0     0.793367      0.706633      0.706633     Biso  1.000000 Zn
   Zn11       1.0     0.206633      0.706633      0.706633     Biso  1.000000 Zn
   Zn12       1.0     0.793367      0.293367      0.293367     Biso  1.000000 Zn
   Zn13       1.0     0.793367      0.706633      0.293367     Biso  1.000000 Zn
   Zn14       1.0     0.206633      0.293367      0.706633     Biso  1.000000 Zn
   Zn15       1.0     0.793367      0.293367      0.706633     Biso  1.000000 Zn
   Zn16       1.0     0.206633      0.706633      0.293367     Biso  1.000000 Zn
   Zn17       1.0     0.293367      0.206633      0.293367     Biso  1.000000 Zn
   Zn18       1.0     0.706633      0.793367      0.706633     Biso  1.000000 Zn
   Zn19       1.0     0.706633      0.206633      0.706633     Biso  1.000000 Zn
   Zn20       1.0     0.293367      0.793367      0.293367     Biso  1.000000 Zn
   Zn21       1.0     0.293367      0.793367      0.706633     Biso  1.000000 Zn
   Zn22       1.0     0.706633      0.206633      0.293367     Biso  1.000000 Zn
   Zn23       1.0     0.706633      0.793367      0.293367     Biso  1.000000 Zn
   Zn24       1.0     0.293367      0.206633      0.706633     Biso  1.000000 Zn
   Zn25       1.0     0.206633      0.793367      0.793367     Biso  1.000000 Zn
   Zn26       1.0     0.793367      0.206633      0.206633     Biso  1.000000 Zn
   Zn27       1.0     0.206633      0.206633      0.206633     Biso  1.000000 Zn
   Zn28       1.0     0.793367      0.793367      0.793367     Biso  1.000000 Zn
   Zn29       1.0     0.793367      0.206633      0.793367     Biso  1.000000 Zn
   Zn30       1.0     0.206633      0.793367      0.206633     Biso  1.000000 Zn
   Zn31       1.0     0.793367      0.793367      0.206633     Biso  1.000000 Zn
   Zn32       1.0     0.206633      0.206633      0.793367     Biso  1.000000 Zn
   O1         1.0     0.250000      0.250000      0.250000     Biso  1.000000 O
   O2         1.0     0.750000      0.750000      0.750000     Biso  1.000000 O
   O3         1.0     0.750000      0.750000      0.250000     Biso  1.000000 O
   O4         1.0     0.250000      0.250000      0.750000     Biso  1.000000 O
   O5         1.0     0.750000      0.250000      0.750000     Biso  1.000000 O
   O6         1.0     0.250000      0.750000      0.250000     Biso  1.000000 O
   O7         1.0     0.250000      0.750000      0.750000     Biso  1.000000 O
   O8         1.0     0.750000      0.250000      0.250000     Biso  1.000000 O
   O9         1.0     0.281042      0.366348      0.218958     Biso  1.000000 O
   O10        1.0     0.718958      0.633652      0.781042     Biso  1.000000 O
   O11        1.0     0.718958      0.633652      0.218958     Biso  1.000000 O
   O12        1.0     0.281042      0.366348      0.781042     Biso  1.000000 O
   O13        1.0     0.718958      0.366348      0.781042     Biso  1.000000 O
   O14        1.0     0.281042      0.633652      0.218958     Biso  1.000000 O
   O15        1.0     0.281042      0.633652      0.781042     Biso  1.000000 O
   O16        1.0     0.718958      0.366348      0.218958     Biso  1.000000 O
   O17        1.0     0.218958      0.281042      0.366348     Biso  1.000000 O
   O18        1.0     0.781042      0.718958      0.633652     Biso  1.000000 O
   O19        1.0     0.218958      0.718958      0.633652     Biso  1.000000 O
   O20        1.0     0.781042      0.281042      0.366348     Biso  1.000000 O
   O21        1.0     0.781042      0.718958      0.366348     Biso  1.000000 O
   O22        1.0     0.218958      0.281042      0.633652     Biso  1.000000 O
   O23        1.0     0.781042      0.281042      0.633652     Biso  1.000000 O
   O24        1.0     0.218958      0.718958      0.366348     Biso  1.000000 O
   O25        1.0     0.366348      0.218958      0.281042     Biso  1.000000 O
   O26        1.0     0.633652      0.781042      0.718958     Biso  1.000000 O
   O27        1.0     0.633652      0.218958      0.718958     Biso  1.000000 O
   O28        1.0     0.366348      0.781042      0.281042     Biso  1.000000 O
   O29        1.0     0.366348      0.781042      0.718958     Biso  1.000000 O
   O30        1.0     0.633652      0.218958      0.281042     Biso  1.000000 O
   O31        1.0     0.633652      0.781042      0.281042     Biso  1.000000 O
   O32        1.0     0.366348      0.218958      0.718958     Biso  1.000000 O
   O33        1.0     0.366348      0.281042      0.781042     Biso  1.000000 O
   O34        1.0     0.633652      0.718958      0.218958     Biso  1.000000 O
   O35        1.0     0.633652      0.718958      0.781042     Biso  1.000000 O
   O36        1.0     0.366348      0.281042      0.218958     Biso  1.000000 O
   O37        1.0     0.366348      0.718958      0.218958     Biso  1.000000 O
   O38        1.0     0.633652      0.281042      0.781042     Biso  1.000000 O
   O39        1.0     0.633652      0.281042      0.218958     Biso  1.000000 O
   O40        1.0     0.366348      0.718958      0.781042     Biso  1.000000 O
   O41        1.0     0.281042      0.218958      0.633652     Biso  1.000000 O
   O42        1.0     0.718958      0.781042      0.366348     Biso  1.000000 O
   O43        1.0     0.718958      0.218958      0.366348     Biso  1.000000 O
   O44        1.0     0.281042      0.781042      0.633652     Biso  1.000000 O
   O45        1.0     0.718958      0.781042      0.633652     Biso  1.000000 O
   O46        1.0     0.281042      0.218958      0.366348     Biso  1.000000 O
   O47        1.0     0.281042      0.781042      0.366348     Biso  1.000000 O
   O48        1.0     0.718958      0.218958      0.633652     Biso  1.000000 O
   O49        1.0     0.218958      0.366348      0.718958     Biso  1.000000 O
   O50        1.0     0.781042      0.633652      0.281042     Biso  1.000000 O
   O51        1.0     0.218958      0.633652      0.281042     Biso  1.000000 O
   O52        1.0     0.781042      0.366348      0.718958     Biso  1.000000 O
   O53        1.0     0.781042      0.366348      0.281042     Biso  1.000000 O
   O54        1.0     0.218958      0.633652      0.718958     Biso  1.000000 O
   O55        1.0     0.781042      0.633652      0.718958     Biso  1.000000 O
   O56        1.0     0.218958      0.366348      0.281042     Biso  1.000000 O
   O57        1.0     0.281042      0.866348      0.718958     Biso  1.000000 O
   O58        1.0     0.718958      0.133652      0.281042     Biso  1.000000 O
   O59        1.0     0.718958      0.133652      0.718958     Biso  1.000000 O
   O60        1.0     0.281042      0.866348      0.281042     Biso  1.000000 O
   O61        1.0     0.718958      0.866348      0.281042     Biso  1.000000 O
   O62        1.0     0.281042      0.133652      0.718958     Biso  1.000000 O
   O63        1.0     0.281042      0.133652      0.281042     Biso  1.000000 O
   O64        1.0     0.718958      0.866348      0.718958     Biso  1.000000 O
   O65        1.0     0.218958      0.781042      0.866348     Biso  1.000000 O
   O66        1.0     0.781042      0.218958      0.133652     Biso  1.000000 O
   O67        1.0     0.218958      0.218958      0.133652     Biso  1.000000 O
   O68        1.0     0.781042      0.781042      0.866348     Biso  1.000000 O
   O69        1.0     0.781042      0.218958      0.866348     Biso  1.000000 O
   O70        1.0     0.218958      0.781042      0.133652     Biso  1.000000 O
   O71        1.0     0.781042      0.781042      0.133652     Biso  1.000000 O
   O72        1.0     0.218958      0.218958      0.866348     Biso  1.000000 O
   O73        1.0     0.281042      0.718958      0.133652     Biso  1.000000 O
   O74        1.0     0.718958      0.281042      0.866348     Biso  1.000000 O
   O75        1.0     0.718958      0.718958      0.866348     Biso  1.000000 O
   O76        1.0     0.281042      0.281042      0.133652     Biso  1.000000 O
   O77        1.0     0.718958      0.281042      0.133652     Biso  1.000000 O
   O78        1.0     0.281042      0.718958      0.866348     Biso  1.000000 O
   O79        1.0     0.281042      0.281042      0.866348     Biso  1.000000 O
   O80        1.0     0.718958      0.718958      0.133652     Biso  1.000000 O
   O81        1.0     0.218958      0.866348      0.218958     Biso  1.000000 O
   O82        1.0     0.781042      0.133652      0.781042     Biso  1.000000 O
   O83        1.0     0.218958      0.133652      0.781042     Biso  1.000000 O
   O84        1.0     0.781042      0.866348      0.218958     Biso  1.000000 O
   O85        1.0     0.781042      0.866348      0.781042     Biso  1.000000 O
   O86        1.0     0.218958      0.133652      0.218958     Biso  1.000000 O
   O87        1.0     0.781042      0.133652      0.218958     Biso  1.000000 O
   O88        1.0     0.218958      0.866348      0.781042     Biso  1.000000 O
   O89        1.0     0.866348      0.218958      0.781042     Biso  1.000000 O
   O90        1.0     0.133652      0.781042      0.218958     Biso  1.000000 O
   O91        1.0     0.133652      0.218958      0.218958     Biso  1.000000 O
   O92        1.0     0.866348      0.781042      0.781042     Biso  1.000000 O
   O93        1.0     0.866348      0.781042      0.218958     Biso  1.000000 O
   O94        1.0     0.133652      0.218958      0.781042     Biso  1.000000 O
   O95        1.0     0.133652      0.781042      0.781042     Biso  1.000000 O
   O96        1.0     0.866348      0.218958      0.218958     Biso  1.000000 O
   O97        1.0     0.866348      0.281042      0.281042     Biso  1.000000 O
   O98        1.0     0.133652      0.718958      0.718958     Biso  1.000000 O
   O99        1.0     0.133652      0.718958      0.281042     Biso  1.000000 O
   O100       1.0     0.866348      0.281042      0.718958     Biso  1.000000 O
   O101       1.0     0.866348      0.718958      0.718958     Biso  1.000000 O
   O102       1.0     0.133652      0.281042      0.281042     Biso  1.000000 O
   O103       1.0     0.133652      0.281042      0.718958     Biso  1.000000 O
   O104       1.0     0.866348      0.718958      0.281042     Biso  1.000000 O
   C1         1.0     0.250000      0.388617      0.250000     Biso  1.000000 C
   C2         1.0     0.750000      0.611383      0.750000     Biso  1.000000 C
   C3         1.0     0.750000      0.611383      0.250000     Biso  1.000000 C
   C4         1.0     0.250000      0.388617      0.750000     Biso  1.000000 C
   C5         1.0     0.750000      0.388617      0.750000     Biso  1.000000 C
   C6         1.0     0.250000      0.611383      0.250000     Biso  1.000000 C
   C7         1.0     0.250000      0.611383      0.750000     Biso  1.000000 C
   C8         1.0     0.750000      0.388617      0.250000     Biso  1.000000 C
   C9         1.0     0.250000      0.250000      0.388617     Biso  1.000000 C
   C10        1.0     0.750000      0.750000      0.611383     Biso  1.000000 C
   C11        1.0     0.250000      0.750000      0.611383     Biso  1.000000 C
   C12        1.0     0.750000      0.250000      0.388617     Biso  1.000000 C
   C13        1.0     0.750000      0.750000      0.388617     Biso  1.000000 C
   C14        1.0     0.250000      0.250000      0.611383     Biso  1.000000 C
   C15        1.0     0.750000      0.250000      0.611383     Biso  1.000000 C
   C16        1.0     0.250000      0.750000      0.388617     Biso  1.000000 C
   C17        1.0     0.388617      0.250000      0.250000     Biso  1.000000 C
   C18        1.0     0.611383      0.750000      0.750000     Biso  1.000000 C
   C19        1.0     0.611383      0.250000      0.750000     Biso  1.000000 C
   C20        1.0     0.388617      0.750000      0.250000     Biso  1.000000 C
   C21        1.0     0.388617      0.750000      0.750000     Biso  1.000000 C
   C22        1.0     0.611383      0.250000      0.250000     Biso  1.000000 C
   C23        1.0     0.611383      0.750000      0.250000     Biso  1.000000 C
   C24        1.0     0.388617      0.250000      0.750000     Biso  1.000000 C
   C25        1.0     0.250000      0.888617      0.750000     Biso  1.000000 C
   C26        1.0     0.750000      0.111383      0.250000     Biso  1.000000 C
   C27        1.0     0.750000      0.111383      0.750000     Biso  1.000000 C
   C28        1.0     0.250000      0.888617      0.250000     Biso  1.000000 C
   C29        1.0     0.750000      0.888617      0.250000     Biso  1.000000 C
   C30        1.0     0.250000      0.111383      0.750000     Biso  1.000000 C
   C31        1.0     0.250000      0.111383      0.250000     Biso  1.000000 C
   C32        1.0     0.750000      0.888617      0.750000     Biso  1.000000 C
   C33        1.0     0.250000      0.750000      0.888617     Biso  1.000000 C
   C34        1.0     0.750000      0.250000      0.111383     Biso  1.000000 C
   C35        1.0     0.250000      0.250000      0.111383     Biso  1.000000 C
   C36        1.0     0.750000      0.750000      0.888617     Biso  1.000000 C
   C37        1.0     0.750000      0.250000      0.888617     Biso  1.000000 C
   C38        1.0     0.250000      0.750000      0.111383     Biso  1.000000 C
   C39        1.0     0.750000      0.750000      0.111383     Biso  1.000000 C
   C40        1.0     0.250000      0.250000      0.888617     Biso  1.000000 C
   C41        1.0     0.888617      0.250000      0.750000     Biso  1.000000 C
   C42        1.0     0.111383      0.750000      0.250000     Biso  1.000000 C
   C43        1.0     0.111383      0.250000      0.250000     Biso  1.000000 C
   C44        1.0     0.888617      0.750000      0.750000     Biso  1.000000 C
   C45        1.0     0.888617      0.750000      0.250000     Biso  1.000000 C
   C46        1.0     0.111383      0.250000      0.750000     Biso  1.000000 C
   C47        1.0     0.111383      0.750000      0.750000     Biso  1.000000 C
   C48        1.0     0.888617      0.250000      0.250000     Biso  1.000000 C
   C49        1.0     0.250000      0.446192      0.250000     Biso  1.000000 C
   C50        1.0     0.750000      0.553808      0.750000     Biso  1.000000 C
   C51        1.0     0.750000      0.553808      0.250000     Biso  1.000000 C
   C52        1.0     0.250000      0.446192      0.750000     Biso  1.000000 C
   C53        1.0     0.750000      0.446192      0.750000     Biso  1.000000 C
   C54        1.0     0.250000      0.553808      0.250000     Biso  1.000000 C
   C55        1.0     0.250000      0.553808      0.750000     Biso  1.000000 C
   C56        1.0     0.750000      0.446192      0.250000     Biso  1.000000 C
   C57        1.0     0.250000      0.250000      0.446192     Biso  1.000000 C
   C58        1.0     0.750000      0.750000      0.553808     Biso  1.000000 C
   C59        1.0     0.250000      0.750000      0.553808     Biso  1.000000 C
   C60        1.0     0.750000      0.250000      0.446192     Biso  1.000000 C
   C61        1.0     0.750000      0.750000      0.446192     Biso  1.000000 C
   C62        1.0     0.250000      0.250000      0.553808     Biso  1.000000 C
   C63        1.0     0.750000      0.250000      0.553808     Biso  1.000000 C
   C64        1.0     0.250000      0.750000      0.446192     Biso  1.000000 C
   C65        1.0     0.446192      0.250000      0.250000     Biso  1.000000 C
   C66        1.0     0.553808      0.750000      0.750000     Biso  1.000000 C
   C67        1.0     0.553808      0.250000      0.750000     Biso  1.000000 C
   C68        1.0     0.446192      0.750000      0.250000     Biso  1.000000 C
   C69        1.0     0.446192      0.750000      0.750000     Biso  1.000000 C
   C70        1.0     0.553808      0.250000      0.250000     Biso  1.000000 C
   C71        1.0     0.553808      0.750000      0.250000     Biso  1.000000 C
   C72        1.0     0.446192      0.250000      0.750000     Biso  1.000000 C
   C73        1.0     0.250000      0.946192      0.750000     Biso  1.000000 C
   C74        1.0     0.750000      0.053808      0.250000     Biso  1.000000 C
   C75        1.0     0.750000      0.053808      0.750000     Biso  1.000000 C
   C76        1.0     0.250000      0.946192      0.250000     Biso  1.000000 C
   C77        1.0     0.750000      0.946192      0.250000     Biso  1.000000 C
   C78        1.0     0.250000      0.053808      0.750000     Biso  1.000000 C
   C79        1.0     0.250000      0.053808      0.250000     Biso  1.000000 C
   C80        1.0     0.750000      0.946192      0.750000     Biso  1.000000 C
   C81        1.0     0.250000      0.750000      0.946192     Biso  1.000000 C
   C82        1.0     0.750000      0.250000      0.053808     Biso  1.000000 C
   C83        1.0     0.250000      0.250000      0.053808     Biso  1.000000 C
   C84        1.0     0.750000      0.750000      0.946192     Biso  1.000000 C
   C85        1.0     0.750000      0.250000      0.946192     Biso  1.000000 C
   C86        1.0     0.250000      0.750000      0.053808     Biso  1.000000 C
   C87        1.0     0.750000      0.750000      0.053808     Biso  1.000000 C
   C88        1.0     0.250000      0.250000      0.946192     Biso  1.000000 C
   C89        1.0     0.946192      0.250000      0.750000     Biso  1.000000 C
   C90        1.0     0.053808      0.750000      0.250000     Biso  1.000000 C
   C91        1.0     0.053808      0.250000      0.250000     Biso  1.000000 C
   C92        1.0     0.946192      0.750000      0.750000     Biso  1.000000 C
   C93        1.0     0.946192      0.750000      0.250000     Biso  1.000000 C
   C94        1.0     0.053808      0.250000      0.750000     Biso  1.000000 C
   C95        1.0     0.053808      0.750000      0.750000     Biso  1.000000 C
   C96        1.0     0.946192      0.250000      0.250000     Biso  1.000000 C
   C97        1.0     0.283167      0.473179      0.216833     Biso  1.000000 C
   C98        1.0     0.716833      0.526821      0.783167     Biso  1.000000 C
   C99        1.0     0.716833      0.526821      0.216833     Biso  1.000000 C
   C100       1.0     0.283167      0.473179      0.783167     Biso  1.000000 C
   C101       1.0     0.716833      0.473179      0.783167     Biso  1.000000 C
   C102       1.0     0.283167      0.526821      0.216833     Biso  1.000000 C
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