data_[Ba16Cd4Au2]
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 [C2/m]
_cell_length_a [21.4827]
_cell_length_b [6.0160]
_cell_length_c [8.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Cd2Au]
_chemical_formula_sum '[Ba16 Cd4 Au2]'
_cell_volume [1021.9125]
_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  0.0306  0.0000  0.8008  1.0
  Ba  Ba1  4  0.0913  0.5000  0.4260  1.0
  Ba  Ba2  4  0.1584  0.5000  0.9688  1.0
  Ba  Ba3  4  0.2109  0.0000  0.3134  1.0
  Cd  Cd4  4  0.1849  0.0000  0.7199  1.0
  Au  Au5  2  0.0000  0.5000  0.0000  1.0
]