data_CdMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   145.31
_cell_angle_beta   127.39
_cell_angle_gamma   64.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdMo
_chemical_formula_sum   'Cd2 Mo2'
_cell_volume   74.73
_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
  Cd  Cd0  1  0.0  0.66  0.1  1.0
  Cd  Cd1  1  0.64  0.78  0.56  1.0
  Mo  Mo2  1  0.64  0.22  0.42  1.0
  Mo  Mo3  1  0.0  0.22  0.24  1.0

data_CdMo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.28
_cell_length_b   4.88
_cell_length_c   5.51
_cell_angle_alpha   116.31
_cell_angle_beta   107.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdMo
_chemical_formula_sum   'Cd2 Mo2'
_cell_volume   74.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cd  Cd0  2  0.41  0.17  0.35  1.0
  Mo  Mo1  2  0.27  0.59  0.77  1.0

Cd Cd Mo Mo