data_Cd2ReMo
_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   145.78
_cell_angle_beta   127.38
_cell_angle_gamma   64.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2ReMo
_chemical_formula_sum   'Cd2 Re1 Mo1'
_cell_volume   73.89
_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
  Cd  Cd0  1  0.0  0.0  0.23  1.0
  Cd  Cd1  1  0.62  0.0  0.42  1.0
  Re  Re3  1  0.0  0.44  0.09  1.0
  Mo  Mo2  1  0.0  0.0  0.93  1.0

data_Cd2ReMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.88
_cell_length_c   5.51
_cell_angle_alpha   116.31
_cell_angle_beta   107.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2ReMo
_chemical_formula_sum   'Cd2 Re1 Mo1'
_cell_volume   73.89
_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
  Cd  Cd0  1  0.0  0.23  0.23  1.0
  Cd  Cd1  1  0.0  0.42  0.8  1.0
  Re  Re2  1  0.56  0.65  0.65  1.0
  Mo  Mo3  1  0.0  0.93  0.93  1.0

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