data_B3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Cl
_chemical_formula_sum   'B18 Cl6'
_cell_volume   252.16
_cell_formula_units_Z   6
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  0.97  0.78  0.06  1.0
  B  B1  1  0.79  0.19  0.06  1.0
  B  B2  1  0.16  0.19  0.06  1.0
  B  B3  1  0.0  0.37  0.18  1.0
  B  B4  1  0.19  0.96  0.18  1.0
  B  B5  1  0.81  0.96  0.18  1.0
  B  B6  1  0.97  0.44  0.88  1.0
  B  B7  1  0.48  0.86  0.88  1.0
  B  B8  1  0.46  0.86  0.88  1.0
  B  B9  1  0.97  0.44  0.24  1.0
  B  B10  1  0.48  0.86  0.24  1.0
  B  B11  1  0.46  0.86  0.24  1.0
  B  B12  1  0.0  0.71  0.36  1.0
  B  B13  1  0.49  0.29  0.36  1.0
  B  B14  1  0.51  0.29  0.36  1.0
  B  B15  1  0.0  0.71  1.0  1.0
  B  B16  1  0.49  0.29  1.0  1.0
  B  B17  1  0.51  0.29  1.0  1.0
  Cl  Cl18  1  0.0  0.0  0.06  1.0
  Cl  Cl19  1  0.0  0.0  0.18  1.0
  Cl  Cl20  1  0.97  0.72  0.57  1.0
  Cl  Cl21  1  0.97  0.72  0.78  1.0
  Cl  Cl22  1  0.0  0.43  0.45  1.0
  Cl  Cl23  1  0.0  0.43  0.67  1.0

data_B3Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   8.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Cl
_chemical_formula_sum   'B18 Cl6'
_cell_volume   252.16
_cell_formula_units_Z   6
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  0.37  0.18  1.0
  B  B1  1  -0.0  0.71  0.36  1.0
  B  B2  1  -0.0  0.71  1.0  1.0
  B  B3  1  0.16  0.19  0.06  1.0
  B  B4  1  0.19  0.96  0.18  1.0
  B  B5  1  0.46  0.86  0.24  1.0
  B  B6  1  0.46  0.86  0.88  1.0
  B  B7  1  0.48  0.86  0.24  1.0
  B  B8  1  0.48  0.86  0.88  1.0
  B  B9  1  0.49  0.29  0.36  1.0
  B  B10  1  0.49  0.29  1.0  1.0
  B  B11  1  0.51  0.29  0.36  1.0
  B  B12  1  0.51  0.29  1.0  1.0
  B  B13  1  0.79  0.19  0.06  1.0
  B  B14  1  0.81  0.96  0.18  1.0
  B  B15  1  0.97  0.44  0.24  1.0
  B  B16  1  0.97  0.44  0.88  1.0
  B  B17  1  0.97  0.78  0.06  1.0
  Cl  Cl18  1  -0.0  0.43  0.45  1.0
  Cl  Cl19  1  -0.0  0.43  0.67  1.0
  Cl  Cl20  1  0.0  0.0  0.06  1.0
  Cl  Cl21  1  0.0  0.0  0.18  1.0
  Cl  Cl22  1  0.97  0.72  0.57  1.0
  Cl  Cl23  1  0.97  0.72  0.78  1.0

B B B B B B B B B B B B B B B B B B Cl Cl Cl Cl Cl Cl
B B B B B B B B B B B B B B B B B B Cl Cl Cl Cl Cl Cl 0 15 + o - 1 5 o - o 1 3 + o o 1 6 o o - 2 18 o o o 3 9 - o o 4 19 o + o 4 12 o o o 5 19 + + o 6 21 o o o 6 15 + o o 6 23 + o o 7 8 o o o 9 12 + o o 9 22 + o o 10 11 o o o 12 20 - o o 12 22 o o o 13 14 o o o 15 21 - o o 16 17 o o o 18 19 o o o 20 22 + o o 20 23 + o o 20 21 o o o 21 23 + o o 22 23 o o o 