data_BSb3Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58
_cell_length_b   9.58
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BSb3Br5
_chemical_formula_sum   'B2 Sb6 Br10'
_cell_volume   525.44
_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  B0  1  0.0  0.0  0.3  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Sb  Sb12  1  0.55  0.24  0.95  1.0
  Sb  Sb13  1  0.34  0.06  0.95  1.0
  Sb  Sb14  1  0.9  0.0  0.95  1.0
  Sb  Sb15  1  0.66  0.06  0.65  1.0
  Sb  Sb16  1  0.45  0.24  0.65  1.0
  Sb  Sb17  1  0.68  0.0  0.65  1.0
  Br  Br2  1  0.79  0.77  0.3  1.0
  Br  Br3  1  0.0  0.53  0.0  1.0
  Br  Br4  1  0.0  0.53  0.3  1.0
  Br  Br5  1  0.79  0.77  0.0  1.0
  Br  Br6  1  0.22  0.0  0.95  1.0
  Br  Br7  1  0.89  0.92  0.95  1.0
  Br  Br8  1  0.68  0.38  0.95  1.0
  Br  Br9  1  0.37  0.0  0.65  1.0
  Br  Br10  1  0.32  0.38  0.65  1.0
  Br  Br11  1  0.11  0.92  0.65  1.0

data_BSb3Br5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.6
_cell_length_b   9.58
_cell_length_c   9.58
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BSb3Br5
_chemical_formula_sum   'B2 Sb6 Br10'
_cell_volume   525.44
_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  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.3  0.0  0.0  1.0
  Sb  Sb2  1  0.65  0.45  0.24  1.0
  Sb  Sb3  1  0.65  0.66  0.06  1.0
  Sb  Sb4  1  0.65  0.68  0.0  1.0
  Sb  Sb5  1  0.95  0.34  0.06  1.0
  Sb  Sb6  1  0.95  0.55  0.24  1.0
  Sb  Sb7  1  0.95  0.9  0.0  1.0
  Br  Br8  1  0.0  0.0  0.53  1.0
  Br  Br9  1  0.0  0.79  0.77  1.0
  Br  Br10  1  0.3  0.0  0.53  1.0
  Br  Br11  1  0.3  0.79  0.77  1.0
  Br  Br12  1  0.65  0.11  0.92  1.0
  Br  Br13  1  0.65  0.32  0.38  1.0
  Br  Br14  1  0.65  0.37  0.0  1.0
  Br  Br15  1  0.95  0.22  0.0  1.0
  Br  Br16  1  0.95  0.68  0.38  1.0
  Br  Br17  1  0.95  0.89  0.92  1.0

B B Sb Sb Sb Sb Sb Sb Br Br Br Br Br Br Br Br Br Br
B B Sb Sb Sb Sb Sb Sb Br Br Br Br Br Br Br Br Br Br 0 8 - - o 0 1 o o o 1 13 - - - 1 4 - o - 2 14 o o o 2 6 o o o 3 12 o o o 3 6 o o o 3 15 o o o 4 13 o - o 5 7 o o o 6 16 o o o 6 15 o o o 8 11 o o o 9 10 o o o 11 13 o o - 12 15 o o o 12 17 o - o 15 17 o - o 