data_BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BCl
_chemical_formula_sum   'B2 Cl2'
_cell_volume   71.64
_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  0.77  0.02  0.93  1.0
  B  B1  1  0.0  0.05  0.64  1.0
  Cl  Cl2  1  0.0  0.0  0.29  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_BCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BCl
_chemical_formula_sum   'B2 Cl2'
_cell_volume   71.64
_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  0.05  0.64  1.0
  B  B1  1  0.77  0.02  0.93  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.29  1.0

B B Cl Cl
B B Cl Cl 0 3 + o + 0 1 + o o 1 2 o o o 1 3 o o + 2 3 o o o 