data_BiBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   127.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBr2Cl
_chemical_formula_sum   'Bi1 Br2 Cl1'
_cell_volume   112.53
_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  0.76  0.0  0.0  1.0
  Br  Br1  1  0.38  0.22  0.83  1.0
  Br  Br2  1  0.38  0.78  0.83  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_BiBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.52
_cell_length_c   6.21
_cell_angle_alpha   116.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBr2Cl
_chemical_formula_sum   'Bi1 Br2 Cl1'
_cell_volume   112.53
_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  0.0  0.0  0.76  1.0
  Br  Br1  1  0.83  0.22  0.6  1.0
  Br  Br2  1  0.83  0.78  0.16  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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