data_[Ba12Cd4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1104]
_cell_length_b [9.2100]
_cell_length_c [14.3485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Cd2Au]
_chemical_formula_sum '[Ba12 Cd4 Au2]'
_cell_volume [896.4645]
_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
[
  Ba  Ba0  4  0.1104  0.5306  0.7467  1.0
  Ba  Ba1  4  0.2246  0.1771  0.5631  1.0
  Ba  Ba2  4  0.3983  0.6837  0.5637  1.0
  Cd  Cd3  4  0.3080  0.6178  0.2539  1.0
  Au  Au4  2  0.5000  0.0000  0.5000  1.0
]