data_BCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   7.55
_cell_length_c   28.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BCl2
_chemical_formula_sum   'B4 Cl8'
_cell_volume   1355.31
_cell_formula_units_Z   4
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  0.62  0.94  0.22  1.0
  B  B1  1  0.88  0.44  0.22  1.0
  B  B2  1  0.12  0.56  0.23  1.0
  B  B3  1  0.38  0.06  0.23  1.0
  Cl  Cl4  1  0.77  0.45  0.16  1.0
  Cl  Cl5  1  0.73  0.95  0.16  1.0
  Cl  Cl6  1  0.26  0.18  0.18  1.0
  Cl  Cl7  1  0.24  0.68  0.18  1.0
  Cl  Cl8  1  0.76  0.32  0.26  1.0
  Cl  Cl9  1  0.74  0.82  0.26  1.0
  Cl  Cl10  1  0.23  0.55  0.28  1.0
  Cl  Cl11  1  0.27  0.05  0.28  1.0

B B B B Cl Cl Cl Cl Cl Cl Cl Cl 0 3 o + o 0 9 o o o 0 5 o o o 1 8 o o o 1 4 o o o 1 2 + o o 2 10 o o o 2 7 o o o 3 11 o o o 3 6 o o o 
data_BCl2
_symmetry_space_group_name_H-M   P2_1/c
_cell_length_a   28.78
_cell_length_b   6.24
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   14
_chemical_formula_structural   BCl2
_chemical_formula_sum   'B4 Cl8'
_cell_volume   1355.31
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z+1/2'
  4  'x, -y+1/2, z+1/2'
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  4  0.01  0.12  0.56  1.0
  Cl  Cl1  4  0.04  0.74  0.82  1.0
  Cl  Cl2  4  0.06  0.23  0.55  1.0
