data_CdAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   4.17
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAs2Au
_chemical_formula_sum   'Cd1 As2 Au1'
_cell_volume   80.96
_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  0.96  0.0  0.48  1.0
  As  As0  1  0.96  0.08  0.0  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.08  0.48  1.0

data_CdAs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.17
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAs2Au
_chemical_formula_sum   'Cd1 As2 Au1'
_cell_volume   80.96
_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  0.96  0.0  0.48  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.96  0.08  0.0  1.0
  Au  Au3  1  0.0  0.08  0.48  1.0

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