data_Bi3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   116.64
_cell_angle_beta   116.64
_cell_angle_gamma   116.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Br
_chemical_formula_sum   'Bi3 Br1'
_cell_volume   122.16
_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  0.15  0.19  1.0
  Bi  Bi1  1  0.73  0.43  0.19  1.0
  Bi  Bi2  1  0.27  0.43  0.19  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

data_Bi3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   116.64
_cell_angle_beta   100.68
_cell_angle_gamma   100.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Br
_chemical_formula_sum   'Bi3 Br1'
_cell_volume   122.16
_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  0.19  0.19  0.04  1.0
  Bi  Bi1  1  0.19  0.46  0.76  1.0
  Bi  Bi2  1  0.19  0.91  0.76  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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