data_BSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   140.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BSeBr2
_chemical_formula_sum   'B1 Se1 Br2'
_cell_volume   101.45
_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
  Se  Se3  1  0.41  0.0  0.0  1.0
  Br  Br1  1  0.41  0.89  0.56  1.0
  Br  Br2  1  0.41  0.11  0.56  1.0

data_BSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.83
_cell_length_c   7.16
_cell_angle_alpha   109.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BSeBr2
_chemical_formula_sum   'B1 Se1 Br2'
_cell_volume   101.45
_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
  Se  Se1  1  0.0  0.0  0.41  1.0
  Br  Br2  1  0.56  0.11  0.52  1.0
  Br  Br3  1  0.56  0.89  0.3  1.0

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