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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         6.21969
_cell_length_b                         6.21969
_cell_length_c                         20.28318
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_space_group_name_H-M_alt              'P 63/m m c'
_space_group_IT_number                 194

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-y, x-y, z'
   'y, -x+y, -z'
   '-x+y, -x, z'
   'x-y, x, -z'
   '-x, -y, z+1/2'
   'x, y, -z+1/2'
   'y, -x+y, z+1/2'
   '-y, x-y, -z+1/2'
   'x-y, x, z+1/2'
   '-x+y, -x, -z+1/2'
   'y, x, -z'
   '-y, -x, z'
   'x-y, -y, -z'
   '-x+y, y, z'
   '-x, -x+y, -z'
   'x, x-y, z'
   '-y, -x, -z+1/2'
   'y, x, z+1/2'
   '-x+y, y, -z+1/2'
   'x-y, -y, z+1/2'
   'x, x-y, -z+1/2'
   '-x, -x+y, 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
   Mg1        1.0     0.835810      0.671620      0.250000     Biso  1.000000 Mg
   Mg2        1.0     0.333333      0.666667      0.625590     Biso  1.000000 Mg
   Mg3        1.0     0.500000      0.000000      0.000000     Biso  1.000000 Mg
   Ca1        1.0     0.000000      0.000000      0.594100     Biso  1.000000 Ca
   Ca2        1.0     0.333333      0.666667      0.343600     Biso  1.000000 Ca
