data_BiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   9.98
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   108.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBr3
_chemical_formula_sum   'Bi4 Br12'
_cell_volume   537.36
_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  0.4  0.04  0.09  1.0
  Bi  Bi1  1  0.73  0.94  0.21  1.0
  Bi  Bi2  1  0.55  0.03  0.56  1.0
  Bi  Bi3  1  0.88  0.93  0.67  1.0
  Br  Br4  1  0.94  0.4  0.49  1.0
  Br  Br5  1  0.61  0.56  0.37  1.0
  Br  Br6  1  0.75  0.07  0.18  1.0
  Br  Br7  1  0.08  0.9  0.29  1.0
  Br  Br8  1  0.7  0.45  0.48  1.0
  Br  Br9  1  0.02  0.54  0.59  1.0
  Br  Br10  1  0.25  0.44  0.17  1.0
  Br  Br11  1  0.58  0.53  0.29  1.0
  Br  Br12  1  0.53  0.91  0.59  1.0
  Br  Br13  1  0.2  0.08  0.47  1.0
  Br  Br14  1  0.34  0.57  0.28  1.0
  Br  Br15  1  0.67  0.41  0.4  1.0

data_BiBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.94
_cell_length_b   8.21
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.9
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BiBr3
_chemical_formula_sum   'Bi4 Br12'
_cell_volume   537.36
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.09  0.33  0.96  1.0
  Bi  Bi1  2  0.24  0.79  0.94  1.0
  Br  Br2  2  0.03  0.51  0.43  1.0
  Br  Br3  2  0.06  0.59  0.46  1.0
  Br  Br4  2  0.11  0.29  0.08  1.0
  Br  Br5  2  0.3  0.6  0.41  1.0
  Br  Br6  2  0.39  0.71  0.55  1.0
  Br  Br7  2  0.44  0.41  0.91  1.0

Bi Bi Bi Bi Br Br Br Br Br Br Br Br Br Br Br Br
Bi Bi Bi Bi Br Br Br Br Br Br Br Br Br Br Br Br 0 1 o - o 0 6 o o o 1 6 o + o 1 7 + o o 2 12 o - o 2 3 o - o 2 13 o o o 3 12 o o o 4 15 o o o 4 8 o o o 4 9 + o o 5 11 o o o 5 14 o o o 6 7 + - o 7 13 o + o 8 15 o o o 10 14 o o o 11 14 o o o 12 13 o + o 