data_BSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BSb2Br
_chemical_formula_sum   'B1 Sb2 Br1'
_cell_volume   96.59
_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  0.56  1.0
  Sb  Sb2  1  0.0  0.0  0.06  1.0
  Sb  Sb3  1  0.84  0.0  0.83  1.0
  Br  Br1  1  0.84  0.0  0.31  1.0

data_BSb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.59
_cell_length_b   6.32
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BSb2Br
_chemical_formula_sum   'B2 Sb4 Br2'
_cell_volume   193.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.56  1.0
  Sb  Sb1  2  0.0  0.0  0.06  1.0
  Sb  Sb2  2  0.34  0.5  0.83  1.0
  Br  Br3  2  0.34  0.5  0.31  1.0

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