data_[Th8Si12Au20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.1634]
_cell_length_b [12.7460]
_cell_length_c [6.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Th2Si3Au5]
_chemical_formula_sum '[Th8 Si12 Au20]'
_cell_volume [803.8802]
_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
[
  Th  Th0  8  0.2392  0.1292  0.0000  1
  Si  Si1  8  0.1385  0.3793  0.0000  1
  Si  Si2  4  0.0000  0.0000  0.2500  1
  Au  Au3  8  0.0000  0.2695  0.2500  1
  Au  Au4  8  0.1251  0.1153  0.5000  1
  Au  Au5  4  0.0000  0.5000  0.2500  1
]