data_CdAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.62
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAu3
_chemical_formula_sum   'Cd1 Au3'
_cell_volume   74.31
_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  Cd3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.83  0.31  0.38  1.0
  Au  Au1  1  0.89  0.31  0.11  1.0
  Au  Au2  1  0.86  0.0  0.74  1.0

data_CdAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.62
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAu3
_chemical_formula_sum   'Cd1 Au3'
_cell_volume   74.31
_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  0.0  0.0  0.0  1.0
  Au  Au1  1  0.83  0.31  0.38  1.0
  Au  Au2  1  0.86  0.0  0.74  1.0
  Au  Au3  1  0.89  0.31  0.11  1.0

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