data_Ca2CdMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   131.01
_cell_angle_beta   131.01
_cell_angle_gamma   71.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CdMo
_chemical_formula_sum   'Ca2 Cd1 Mo1'
_cell_volume   101.58
_cell_formula_units_Z   1
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  0.0  0.35  0.3  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.35  0.0  0.3  1.0
  Mo  Mo3  1  0.0  0.0  0.59  1.0

data_Ca2CdMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.67
_cell_angle_alpha   114.5
_cell_angle_beta   114.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CdMo
_chemical_formula_sum   'Ca2 Cd1 Mo1'
_cell_volume   101.58
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.05  0.35  0.05  1.0
  Cd  Cd2  1  0.7  0.0  0.05  1.0
  Mo  Mo3  1  0.41  0.0  0.41  1.0

Ca Ca Cd Mo
Ca Ca Cd Mo 0 1 o o o 0 3 o + o 1 2 o o o 1 3 o o - 2 3 + o o 