data_CuBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   151.61
_cell_angle_beta   118.94
_cell_angle_gamma   68.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBr2Cl
_chemical_formula_sum   'Cu1 Br2 Cl1'
_cell_volume   103.28
_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  0.55  0.0  0.64  1.0
  Br  Br0  1  0.0  0.0  0.84  1.0
  Br  Br1  1  0.0  0.2  0.67  1.0
  Cl  Cl2  1  0.0  0.0  0.27  1.0

data_CuBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   61.06
_cell_angle_beta   75.8
_cell_angle_gamma   75.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBr2Cl
_chemical_formula_sum   'Cu1 Br2 Cl1'
_cell_volume   103.28
_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  0.1  0.55  0.36  1.0
  Br  Br1  1  0.67  0.0  0.53  1.0
  Br  Br2  1  0.84  0.0  0.16  1.0
  Cl  Cl3  1  0.27  -0.0  0.73  1.0

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