data_BBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   3.89
_cell_angle_alpha   95.92
_cell_angle_beta   95.92
_cell_angle_gamma   27.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BBr2Cl
_chemical_formula_sum   'B1 Br2 Cl1'
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.93  0.0  0.97  1.0
  Br  Br2  1  0.71  0.0  0.9  1.0
  Cl  Cl3  1  0.82  0.0  0.93  1.0

data_BBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.94
_cell_length_c   8.26
_cell_angle_alpha   103.78
_cell_angle_beta   95.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BBr2Cl
_chemical_formula_sum   'B1 Br2 Cl1'
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.03  0.0  0.07  1.0
  Br  Br2  1  0.1  0.0  0.29  1.0
  Cl  Cl3  1  0.07  0.0  0.18  1.0

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