data_Cd2WBr
_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   133.38
_cell_angle_beta   133.38
_cell_angle_gamma   68.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2WBr
_chemical_formula_sum   'Cd2 W1 Br1'
_cell_volume   86.64
_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  Cd1  1  0.18  0.0  0.28  1.0
  Cd  Cd2  1  0.0  0.0  0.56  1.0
  W  W3  1  0.0  0.18  0.28  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cd2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.51
_cell_angle_alpha   113.31
_cell_angle_beta   113.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2WBr
_chemical_formula_sum   'Cd2 W1 Br1'
_cell_volume   86.64
_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  0.28  0.1  0.1  1.0
  Cd  Cd1  1  0.56  0.56  0.56  1.0
  W  W2  1  0.1  0.28  0.1  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Cd Cd W Br
Cd Cd W Br 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o + 2 3 o o o 