data_[Th6Hg4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3724]
_cell_length_b [4.3724]
_cell_length_c [27.7559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Th3(HgAu3)2]
_chemical_formula_sum '[Th6 Hg4 Au12]'
_cell_volume [530.6359]
_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  4  0.0000  0.0000  0.1990  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  Hg  Hg2  4  0.0000  0.0000  0.4488  1
  Au  Au3  8  0.0000  0.5000  0.1170  1
  Au  Au4  4  0.0000  0.0000  0.3095  1
]