data_CdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   4.97
_cell_angle_alpha   105.15
_cell_angle_beta   105.15
_cell_angle_gamma   34.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAu
_chemical_formula_sum   'Cd2 Au2'
_cell_volume   78.4
_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  0.73  0.0  0.78  1.0
  Cd  Cd3  1  0.23  0.0  0.99  1.0
  Au  Au0  1  0.89  0.0  0.64  1.0
  Au  Au1  1  0.07  0.0  0.14  1.0

data_CdAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.18
_cell_length_b   4.97
_cell_length_c   5.4
_cell_angle_alpha   105.15
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdAu
_chemical_formula_sum   'Cd2 Au2'
_cell_volume   78.4
_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  0.0  0.4  0.25  1.0
  Au  Au1  2  0.0  0.25  0.41  1.0

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