data_CuBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   5.9
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   105.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBrCl2
_chemical_formula_sum   'Cu1 Br1 Cl2'
_cell_volume   96.91
_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  0.98  0.0  0.04  1.0
  Br  Br0  1  0.91  0.95  0.29  1.0
  Cl  Cl1  1  0.79  0.0  0.28  1.0
  Cl  Cl2  1  0.68  0.95  0.35  1.0

data_CuBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.56
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBrCl2
_chemical_formula_sum   'Cu1 Br1 Cl2'
_cell_volume   96.91
_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  0.02  0.96  0.0  1.0
  Br  Br1  1  0.09  0.71  0.05  1.0
  Cl  Cl2  1  0.21  0.72  0.0  1.0
  Cl  Cl3  1  0.32  0.65  0.05  1.0

Cu Br Cl Cl