data_CaMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   132.04
_cell_angle_beta   132.04
_cell_angle_gamma   70.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg
_chemical_formula_sum   'Ca2 Mg2'
_cell_volume   126.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.5  0.0  0.52  1.0
  Ca  Ca1  1  0.0  0.0  0.04  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.5  0.52  1.0

data_CaMg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   6.16
_cell_angle_alpha   113.98
_cell_angle_beta   113.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg
_chemical_formula_sum   'Ca2 Mg2'
_cell_volume   126.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.48  0.0  0.98  1.0
  Ca  Ca1  1  0.96  0.0  0.96  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.98  0.5  0.98  1.0

Ca Ca Mg Mg
Ca Ca Mg Mg 0 2 o o o 0 2 + o + 0 1 o o o 0 1 + o + 1 2 o o o 1 3 o - - 1 3 o o o 2 3 o - - 2 3 o o o 