data_[Th2Al6Au20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0982]
_cell_length_b [8.8203]
_cell_length_c [9.7424]
_cell_angle_alpha [65.7166]
_cell_angle_beta [68.2637]
_cell_angle_gamma [66.0577]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ThAl3Au10]
_chemical_formula_sum '[Th2 Al6 Au20]'
_cell_volume [562.1824]
_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
[
  Th  Th0  2  0.2644  0.2790  0.1818  1
  Al  Al1  2  0.2097  0.8397  0.2311  1
  Al  Al2  2  0.2350  0.6512  0.8159  1
  Al  Al3  2  0.2707  0.2394  0.6755  1
  Au  Au4  2  0.0197  0.9250  0.6578  1
  Au  Au5  2  0.0385  0.3528  0.9402  1
  Au  Au6  2  0.0590  0.5995  0.3418  1
  Au  Au7  2  0.1845  0.6040  0.5842  1
  Au  Au8  2  0.3415  0.0043  0.9516  1
  Au  Au9  2  0.3441  0.6460  0.0369  1
  Au  Au10  2  0.3576  0.8850  0.4052  1
  Au  Au11  2  0.3760  0.9223  0.6824  1
  Au  Au12  2  0.4189  0.3952  0.3837  1
  Au  Au13  2  0.4261  0.3248  0.8161  1
]