data_Cu2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PtBr
_chemical_formula_sum   'Cu2 Pt1 Br1'
_cell_volume   65.78
_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  0.61  0.61  0.2  1.0
  Cu  Cu2  1  0.0  0.0  0.53  1.0
  Pt  Pt3  1  0.61  0.61  0.79  1.0
  Br  Br0  1  0.0  0.0  0.04  1.0

data_Cu2PtBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2PtBr
_chemical_formula_sum   'Cu4 Pt2 Br2'
_cell_volume   131.56
_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  0.53  1.0
  Cu  Cu1  2  0.11  0.5  0.2  1.0
  Pt  Pt2  2  0.11  0.5  0.79  1.0
  Br  Br3  2  0.0  0.0  0.04  1.0

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