data_BiSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   7.2
_cell_length_c   28.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSBr
_chemical_formula_sum   'Bi2 S2 Br2'
_cell_volume   837.52
_cell_formula_units_Z   2
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  0.75  0.73  0.15  1.0
  Bi  Bi1  1  0.25  0.27  0.15  1.0
  S  S2  1  0.25  0.58  0.09  1.0
  S  S3  1  0.75  0.42  0.2  1.0
  Br  Br4  1  0.75  0.09  0.08  1.0
  Br  Br5  1  0.25  0.91  0.21  1.0

Bi Bi S S Br Br 0 2 o o o 0 2 + o o 0 5 o o o 0 5 + o o 0 3 o o o 0 4 o + o 1 4 - o o 1 4 o o o 1 3 - o o 1 3 o o o 1 5 o - o 1 2 o o o 
data_BiSBr
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   7.2
_cell_length_b   4.09
_cell_length_c   28.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   BiSBr
_chemical_formula_sum   'Bi2 S2 Br2'
_cell_volume   837.52
_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, y+1/2, -z'
  4  'x, -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  2  0.27  0.75  0.0  1.0
  S  S1  2  0.42  0.25  0.05  1.0
  Br  Br2  2  0.09  0.25  0.94  1.0

Bi Bi S S Br Br