data_CuRePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   132.65
_cell_angle_beta   132.65
_cell_angle_gamma   69.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRePt2
_chemical_formula_sum   'Cu1 Re1 Pt2'
_cell_volume   58.03
_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
  Re  Re3  1  0.0  0.0  0.94  1.0
  Pt  Pt1  1  0.0  0.92  0.97  1.0
  Pt  Pt2  1  0.92  0.0  0.97  1.0

data_CuRePt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   124.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuRePt2
_chemical_formula_sum   'Cu2 Re2 Pt4'
_cell_volume   116.07
_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  0.0  1.0
  Re  Re1  2  0.0  0.0  0.94  1.0
  Pt  Pt2  4  0.04  0.04  0.05  1.0

Cu Re Pt Pt
Cu Re Pt Pt 0 3 - o - 0 2 o - - 0 1 o o - 