data_Bi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74
_cell_length_b   7.74
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2Br
_chemical_formula_sum   'Bi8 Br4'
_cell_volume   464.2
_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  0.83  0.7  0.92  1.0
  Bi  Bi1  1  0.92  0.04  0.83  1.0
  Bi  Bi2  1  0.7  0.92  0.83  1.0
  Bi  Bi3  1  0.04  0.83  0.92  1.0
  Bi  Bi4  1  0.92  0.83  0.7  1.0
  Bi  Bi5  1  0.83  0.92  0.04  1.0
  Bi  Bi6  1  0.04  0.04  0.04  1.0
  Bi  Bi7  1  0.7  0.7  0.7  1.0
  Br  Br8  1  0.87  0.0  0.87  1.0
  Br  Br9  1  0.0  0.87  0.87  1.0
  Br  Br10  1  0.0  0.0  0.0  1.0
  Br  Br11  1  0.87  0.87  0.0  1.0

data_Bi2Br
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.95
_cell_length_b   10.95
_cell_length_c   13.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Bi2Br
_chemical_formula_sum   'Bi24 Br12'
_cell_volume   1392.59
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.01  0.9  0.81  1.0
  Bi  Bi1  9  0.12  0.01  0.93  1.0
  Bi  Bi2  3  0.0  0.0  0.04  1.0
  Bi  Bi3  3  0.0  0.0  0.7  1.0
  Br  Br4  9  0.09  0.04  0.91  1.0
  Br  Br5  3  0.0  0.0  0.0  1.0

Bi Bi Bi Bi Bi Bi Bi Bi Br Br Br Br