data_CuBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.3
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   96.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBrCl2
_chemical_formula_sum   'Cu1 Br1 Cl2'
_cell_volume   88.18
_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  0.0  0.0  0.0  1.0
  Br  Br0  1  0.46  0.0  0.56  1.0
  Cl  Cl1  1  0.95  0.65  0.82  1.0
  Cl  Cl2  1  0.97  0.65  0.31  1.0

data_CuBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.75
_cell_length_c   7.17
_cell_angle_alpha   96.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBrCl2
_chemical_formula_sum   'Cu1 Br1 Cl2'
_cell_volume   88.18
_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  0.0  0.0  1.0
  Br  Br1  1  0.0  0.54  0.44  1.0
  Cl  Cl2  1  0.35  0.03  0.69  1.0
  Cl  Cl3  1  0.35  0.05  0.18  1.0

Cu Br Cl Cl
Cu Br Cl Cl 0 2 - - - 0 3 - o o 0 3 - - o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 o + o 