data_CuB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.37
_cell_length_c   3.6
_cell_angle_alpha   72.62
_cell_angle_beta   61.22
_cell_angle_gamma   46.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Cl
_chemical_formula_sum   'Cu1 B2 Cl1'
_cell_volume   47.25
_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
  Cu  Cu3  1  0.17  0.87  0.8  1.0
  B  B0  1  0.0  0.44  0.9  1.0
  B  B1  1  0.17  0.44  0.9  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_CuB2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   4.37
_cell_angle_alpha   107.38
_cell_angle_beta   107.38
_cell_angle_gamma   105.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuB2Cl
_chemical_formula_sum   'Cu1 B2 Cl1'
_cell_volume   47.25
_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
  Cu  Cu0  1  0.8  0.83  0.96  1.0
  B  B1  1  0.9  0.0  0.56  1.0
  B  B2  1  0.9  0.83  0.4  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Cu B B Cl