data_CdCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.61
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   98.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuAu2
_chemical_formula_sum   'Cd1 Cu1 Au2'
_cell_volume   68.92
_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
  Cd  Cd2  1  0.85  0.31  0.53  1.0
  Cu  Cu3  1  0.21  0.0  0.03  1.0
  Au  Au0  1  0.15  0.31  0.99  1.0
  Au  Au1  1  0.17  0.0  0.38  1.0

data_CdCuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.61
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   98.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuAu2
_chemical_formula_sum   'Cd1 Cu1 Au2'
_cell_volume   68.92
_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
  Cd  Cd0  1  0.85  0.31  0.53  1.0
  Cu  Cu1  1  0.21  0.0  0.03  1.0
  Au  Au2  1  0.15  0.31  0.99  1.0
  Au  Au3  1  0.17  0.0  0.38  1.0

Cd Cu Au Au
Cd Cu Au Au 0 3 + o o 1 2 o o - 1 3 o o o 