data_B3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   31.69
_cell_angle_beta   31.69
_cell_angle_gamma   31.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Cl
_chemical_formula_sum   'B3 Cl1'
_cell_volume   39.04
_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
  B  B1  1  0.0  0.0  0.76  1.0
  B  B2  1  0.0  0.0  0.67  1.0
  Cl  Cl3  1  0.0  0.0  0.72  1.0

data_B3Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   2.96
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   108.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   B3Cl
_chemical_formula_sum   'B6 Cl2'
_cell_volume   78.07
_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  0.0  1.0
  B  B1  2  0.0  0.0  0.24  1.0
  B  B2  2  0.0  0.0  0.33  1.0
  Cl  Cl3  2  0.0  0.0  0.28  1.0

B B B Cl
B B B Cl 0 3 o o - 0 1 o o - 1 3 o o o 2 3 o o o 