data_Cd3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.3
_cell_length_b   9.3
_cell_length_c   9.3
_cell_angle_alpha   153.89
_cell_angle_beta   153.89
_cell_angle_gamma   37.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Mo
_chemical_formula_sum   'Cd6 Mo2'
_cell_volume   155.4
_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  0.1  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.25  1.0
  Cd  Cd2  1  0.0  0.0  0.37  1.0
  Cd  Cd3  1  0.0  0.1  0.4  1.0
  Cd  Cd4  1  0.1  0.0  0.4  1.0
  Cd  Cd5  1  0.1  0.0  0.0  1.0
  Mo  Mo6  1  0.0  0.0  0.72  1.0
  Mo  Mo7  1  0.0  0.0  0.9  1.0

data_Cd3Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   108.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd3Mo
_chemical_formula_sum   'Cd12 Mo4'
_cell_volume   310.8
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.05  0.05  0.1  1.0
  Cd  Cd1  4  0.05  0.05  0.7  1.0
  Cd  Cd2  2  0.0  0.0  0.63  1.0
  Cd  Cd3  2  0.0  0.0  0.75  1.0
  Mo  Mo4  2  0.0  0.0  0.1  1.0
  Mo  Mo5  2  0.0  0.0  0.28  1.0

Cd Cd Cd Cd Cd Cd Mo Mo
Cd Cd Cd Cd Cd Cd Mo Mo 0 7 o o - 0 6 o o - 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 5 7 o o - 5 6 o o - 6 7 o o o 