data_CdBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBrCl2
_chemical_formula_sum   'Cd1 Br1 Cl2'
_cell_volume   93.44
_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  0.3  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.65  0.22  0.99  1.0
  Cl  Cl3  1  0.65  0.78  0.99  1.0

data_CdBrCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.86
_cell_length_b   3.98
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   94.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CdBrCl2
_chemical_formula_sum   'Cd1 Br1 Cl2'
_cell_volume   93.44
_cell_formula_units_Z   1
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  1  0.3  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.65  0.0  0.78  1.0
  Cl  Cl3  1  0.65  0.0  0.22  1.0

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