data_BiBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBrCl2
_chemical_formula_sum   'Bi1 Br1 Cl2'
_cell_volume   118.94
_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  0.1  0.0  0.73  1.0
  Br  Br1  1  0.0  0.0  0.68  1.0
  Cl  Cl2  1  0.1  0.0  0.04  1.0
  Cl  Cl3  1  0.0  0.0  0.6  1.0

data_BiBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBrCl2
_chemical_formula_sum   'Bi1 Br1 Cl2'
_cell_volume   118.94
_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  0.1  0.0  0.73  1.0
  Br  Br1  1  0.0  0.0  0.68  1.0
  Cl  Cl2  1  0.0  0.0  0.6  1.0
  Cl  Cl3  1  0.1  0.0  0.04  1.0

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