data_Bi2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   133.1
_cell_angle_beta   133.1
_cell_angle_gamma   68.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2BrCl
_chemical_formula_sum   'Bi2 Br1 Cl1'
_cell_volume   110.47
_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
  Bi  Bi0  1  0.37  0.0  0.46  1.0
  Bi  Bi1  1  0.0  0.37  0.46  1.0
  Br  Br2  1  0.0  0.0  0.92  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_Bi2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   124.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Bi2BrCl
_chemical_formula_sum   'Bi4 Br2 Cl2'
_cell_volume   220.94
_cell_formula_units_Z   2
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
  Bi  Bi0  4  0.32  0.32  0.09  1.0
  Br  Br1  2  0.0  0.0  0.92  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Bi Bi Br Cl
Bi Bi Br Cl 0 3 o o o 0 2 o o - 0 1 o o o 1 3 o o o 1 2 o o - 2 3 o o + 