data_B2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.32
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2SeBr
_chemical_formula_sum   'B2 Se1 Br1'
_cell_volume   74.66
_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  0.59  0.66  0.82  1.0
  B  B1  1  0.59  0.66  0.25  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.53  1.0

data_B2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.32
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2SeBr
_chemical_formula_sum   'B2 Se1 Br1'
_cell_volume   74.66
_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  0.59  0.66  0.25  1.0
  B  B1  1  0.59  0.66  0.82  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.53  1.0

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