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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  ''
_cell_length_a                         6.08093
_cell_length_b                         10.35900
_cell_length_c                         7.87719
_cell_angle_alpha                      90
_cell_angle_beta                       105.08901
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'C 2/m'
_space_group_IT_number                 12

loop_
_space_group_symop_operation_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x, y, -z'
   'x, -y, z'
   'x+1/2, y+1/2, z'
   '-x+1/2, -y+1/2, -z'
   '-x+1/2, y+1/2, -z'
   'x+1/2, -y+1/2, 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
   Mg1        1.0     0.117100      0.163480      0.845790     Biso  1.000000 Mg
   Mg2        1.0     0.000000      0.000000      0.500000     Biso  1.000000 Mg
   Mg3        1.0     0.250000      0.250000      0.500000     Biso  1.000000 Mg
   Ca1        1.0     0.587170      0.000000      0.760250     Biso  1.000000 Ca
