data_B6Se2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   7.68
_cell_angle_alpha   121.19
_cell_angle_beta   121.19
_cell_angle_gamma   30.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6Se2Br
_chemical_formula_sum   'B6 Se2 Br1'
_cell_volume   118.38
_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  0.68  0.0  0.15  1.0
  B  B1  1  0.77  0.0  0.32  1.0
  B  B2  1  0.68  0.0  0.4  1.0
  B  B3  1  0.78  0.0  0.08  1.0
  B  B4  1  0.31  0.0  0.16  1.0
  B  B5  1  0.15  0.0  0.32  1.0
  Se  Se7  1  0.83  0.0  0.63  1.0
  Se  Se8  1  0.62  0.0  0.85  1.0
  Br  Br6  1  0.0  0.0  0.0  1.0

data_B6Se2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   6.0
_cell_length_c   6.87
_cell_angle_alpha   72.86
_cell_angle_beta   76.71
_cell_angle_gamma   74.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6Se2Br
_chemical_formula_sum   'B6 Se2 Br1'
_cell_volume   118.38
_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  0.15  0.16  1.0
  B  B1  1  0.0  0.28  0.4  1.0
  B  B2  1  0.0  0.45  0.32  1.0
  B  B3  1  0.0  0.53  0.15  1.0
  B  B4  1  0.0  0.7  0.08  1.0
  B  B5  1  0.0  0.83  0.32  1.0
  Se  Se6  1  0.0  0.2  0.63  1.0
  Se  Se7  1  0.0  0.78  0.85  1.0
  Br  Br8  1  0.0  0.0  0.0  1.0

B B B B B B Se Se Br