data_CuPtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   140.72
_cell_angle_beta   140.72
_cell_angle_gamma   56.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPtBr
_chemical_formula_sum   'Cu1 Pt1 Br1'
_cell_volume   55.69
_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  Cu1  1  0.0  0.0  0.63  1.0
  Pt  Pt2  1  0.0  0.0  0.54  1.0
  Br  Br0  1  0.0  0.0  0.11  1.0

data_CuPtBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   118.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuPtBr
_chemical_formula_sum   'Cu2 Pt2 Br2'
_cell_volume   111.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.37  1.0
  Pt  Pt1  2  0.0  0.0  0.46  1.0
  Br  Br2  2  0.0  0.0  0.89  1.0

Cu Pt Br