data_Cd2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2CuAu
_chemical_formula_sum   'Cd2 Cu1 Au1'
_cell_volume   73.12
_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  Cd1  1  0.54  0.19  0.63  1.0
  Cd  Cd2  1  0.54  0.81  0.63  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.09  0.0  0.0  1.0

data_Cd2CuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   99.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2CuAu
_chemical_formula_sum   'Cd2 Cu1 Au1'
_cell_volume   73.12
_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  0.63  0.54  0.19  1.0
  Cd  Cd1  1  0.63  0.54  0.81  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.09  0.0  1.0

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