data_BCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   105.3
_cell_angle_beta   105.3
_cell_angle_gamma   118.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BCl4
_chemical_formula_sum   'B1 Cl4'
_cell_volume   95.98
_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
  Cl  Cl1  1  0.05  0.0  0.29  1.0
  Cl  Cl2  1  0.0  0.05  0.29  1.0
  Cl  Cl3  1  0.0  0.0  0.75  1.0
  Cl  Cl4  1  0.0  0.0  0.41  1.0

data_BCl4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   8.62
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   120.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BCl4
_chemical_formula_sum   'B2 Cl8'
_cell_volume   191.97
_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
  Cl  Cl1  4  0.48  0.48  0.71  1.0
  Cl  Cl2  2  0.0  0.0  0.25  1.0
  Cl  Cl3  2  0.0  0.0  0.59  1.0

B Cl Cl Cl Cl
B Cl Cl Cl Cl 0 2 o o o 0 3 o o - 0 1 o o o 1 2 o o o 1 4 o o o 2 4 o o o 