data_BAs3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.03
_cell_length_b   11.03
_cell_length_c   5.97
_cell_angle_alpha   93.09
_cell_angle_beta   93.09
_cell_angle_gamma   147.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAs3Br2
_chemical_formula_sum   'B2 As6 Br4'
_cell_volume   381.02
_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  B6  1  0.78  0.22  0.46  1.0
  B  B7  1  0.2  0.78  0.39  1.0
  As  As0  1  0.78  0.45  0.46  1.0
  As  As1  1  0.2  0.55  0.39  1.0
  As  As2  1  0.77  0.52  0.72  1.0
  As  As3  1  0.79  0.52  0.21  1.0
  As  As4  1  0.21  0.48  0.14  1.0
  As  As5  1  0.19  0.48  0.65  1.0
  Br  Br8  1  0.48  0.52  0.21  1.0
  Br  Br9  1  0.92  0.52  0.57  1.0
  Br  Br10  1  0.5  0.48  0.64  1.0
  Br  Br11  1  0.06  0.48  0.29  1.0

data_BAs3Br2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.97
_cell_length_b   6.14
_cell_length_c   11.03
_cell_angle_alpha   73.85
_cell_angle_beta   86.91
_cell_angle_gamma   78.83
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BAs3Br2
_chemical_formula_sum   'B2 As6 Br4'
_cell_volume   381.02
_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  0.46  0.22  0.07  1.0
  As  As1  2  0.21  0.52  0.76  1.0
  As  As2  2  0.28  0.48  0.22  1.0
  As  As3  2  0.46  0.45  0.84  1.0
  Br  Br4  2  0.29  0.48  0.53  1.0
  Br  Br5  2  0.36  0.52  0.91  1.0

B B As As As As As As Br Br Br Br