data_[Tl20Hg4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5076]
_cell_length_b [10.2055]
_cell_length_c [10.4489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl5HgAu3]
_chemical_formula_sum '[Tl20 Hg4 Au12]'
_cell_volume [1112.3763]
_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
[
  Tl  Tl0  8  0.0820  0.2684  0.4012  1.0
  Tl  Tl1  4  0.0000  0.2837  0.0000  1.0
  Tl  Tl2  4  0.1893  0.0000  0.6339  1.0
  Tl  Tl3  4  0.2448  0.5000  0.9869  1.0
  Hg  Hg4  4  0.2354  0.0000  0.3031  1.0
  Au  Au5  4  0.0060  0.0000  0.7211  1.0
  Au  Au6  4  0.0317  0.5000  0.2060  1.0
  Au  Au7  2  0.0000  0.0000  0.0000  1.0
  Au  Au8  2  0.0000  0.5000  0.5000  1.0
]