data_CdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.22
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAu
_chemical_formula_sum   'Cd2 Au2'
_cell_volume   78.52
_cell_formula_units_Z   2
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  0.0  0.0  0.86  1.0
  Cd  Cd3  1  0.56  0.11  0.11  1.0
  Au  Au0  1  0.0  0.0  0.81  1.0
  Au  Au1  1  0.56  0.11  0.16  1.0

data_CdAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.12
_cell_length_b   4.22
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdAu
_chemical_formula_sum   'Cd2 Au2'
_cell_volume   78.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.28  0.05  0.62  1.0
  Au  Au1  2  0.28  0.05  0.68  1.0

Cd Cd Au Au