data_BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   7.74
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BBr
_chemical_formula_sum   'B2 Br2'
_cell_volume   130.39
_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
  B  B0  1  0.0  0.0  0.77  1.0
  B  B1  1  0.59  0.87  0.52  1.0
  Br  Br2  1  0.59  0.0  0.27  1.0
  Br  Br3  1  0.0  0.87  0.02  1.0

data_BBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.19
_cell_length_b   5.28
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BBr
_chemical_formula_sum   'B2 Br2'
_cell_volume   130.39
_cell_formula_units_Z   2
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
  B  B0  2  0.2  0.13  0.07  1.0
  Br  Br1  2  0.2  0.38  0.93  1.0

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