data_[Cd12Au20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5119]
_cell_length_b [14.9632]
_cell_length_c [7.7858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cd3Au5]
_chemical_formula_sum '[Cd12 Au20]'
_cell_volume [633.5122]
_cell_formula_units_Z [4]
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  4  0.0224  0.3318  0.5058  1.0
  Cd  Cd1  4  0.4366  0.2130  0.9113  1.0
  Cd  Cd2  2  0.2503  0.5000  0.2472  1.0
  Cd  Cd3  2  0.3362  0.0000  0.8531  1.0
  Au  Au4  4  0.0548  0.1563  0.6384  1.0
  Au  Au5  4  0.2846  0.0992  0.1743  1.0
  Au  Au6  4  0.3416  0.4049  0.9345  1.0
  Au  Au7  4  0.3473  0.2980  0.2438  1.0
  Au  Au8  2  0.2136  0.0000  0.4780  1.0
  Au  Au9  2  0.2320  0.5000  0.6120  1.0
]