data_CuBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.5
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   97.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBCl2
_chemical_formula_sum   'Cu1 B1 Cl2'
_cell_volume   85.32
_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  0.6  0.0  0.07  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.87  0.75  0.61  1.0
  Cl  Cl2  1  0.32  0.75  0.52  1.0

data_CuBCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.98
_cell_length_c   6.18
_cell_angle_alpha   97.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBCl2
_chemical_formula_sum   'Cu1 B1 Cl2'
_cell_volume   85.32
_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  0.0  0.4  0.93  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.25  0.13  0.39  1.0
  Cl  Cl3  1  0.25  0.68  0.48  1.0

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