data_BiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   12.43
_cell_length_c   23.45
_cell_angle_alpha   90.0
_cell_angle_beta   98.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBr3
_chemical_formula_sum   'Bi4 Br12'
_cell_volume   2069.26
_cell_formula_units_Z   4
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  0.92  0.67  0.92  1.0
  Bi  Bi1  1  0.42  0.83  0.92  1.0
  Bi  Bi2  1  0.92  0.33  0.92  1.0
  Bi  Bi3  1  0.42  0.17  0.92  1.0
  Br  Br4  1  0.72  0.83  0.85  1.0
  Br  Br5  1  0.73  0.5  0.85  1.0
  Br  Br6  1  0.63  0.67  1.0  1.0
  Br  Br7  1  0.22  0.67  0.85  1.0
  Br  Br8  1  0.13  0.83  1.0  1.0
  Br  Br9  1  0.11  0.5  1.0  1.0
  Br  Br10  1  0.61  1.0  1.0  1.0
  Br  Br11  1  0.23  0.0  0.85  1.0
  Br  Br12  1  0.72  0.17  0.85  1.0
  Br  Br13  1  0.63  0.33  1.0  1.0
  Br  Br14  1  0.22  0.33  0.85  1.0
  Br  Br15  1  0.13  0.17  1.0  1.0

Bi Bi Br Br Br Br Br Br 0 3 o o o 0 2 + o o 0 4 + o o 0 7 o + o 0 5 o o o 0 6 o o o 1 5 o o o 1 6 o o o 1 3 o - o 1 2 o o o 1 4 o o o 1 7 o o o 
data_BiBr3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.17
_cell_length_b   12.43
_cell_length_c   23.45
_cell_angle_alpha   90.0
_cell_angle_beta   98.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   BiBr3
_chemical_formula_sum   'Bi4 Br12'
_cell_volume   2069.26
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.0  0.17  0.5  1.0
  Br  Br1  8  0.2  0.33  0.57  1.0
  Br  Br2  4  0.19  0.0  0.57  1.0
