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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         3.25180
_cell_length_b                         3.25180
_cell_length_c                         5.19690
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_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     0.333330      0.666670      0.000000     Biso  1.000000 Zn
   Zn2        1.0     0.666660      0.333340      0.500000     Biso  1.000000 Zn
   O1         1.0     0.333330      0.666670      0.380570     Biso  1.000000 O
   O2         1.0     0.666660      0.333340      0.880570     Biso  1.000000 O
