data_Cd3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   115.04
_cell_angle_beta   115.04
_cell_angle_gamma   115.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Br
_chemical_formula_sum   'Cd3 Br1'
_cell_volume   106.15
_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  0.43  0.6  0.3  1.0
  Cd  Cd2  1  0.0  0.8  0.3  1.0
  Cd  Cd3  1  0.57  0.6  0.3  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cd3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   115.04
_cell_angle_beta   103.07
_cell_angle_gamma   103.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Br
_chemical_formula_sum   'Cd3 Br1'
_cell_volume   106.15
_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  0.3  0.3  0.5  1.0
  Cd  Cd1  1  0.3  0.73  0.7  1.0
  Cd  Cd2  1  0.3  0.87  0.7  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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