data_[Tl18Hg36Au3]
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 [R-3]
_cell_length_a [12.1260]
_cell_length_b [12.1260]
_cell_length_c [12.9012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl6Hg12Au]
_chemical_formula_sum '[Tl18 Hg36 Au3]'
_cell_volume [1642.8400]
_cell_formula_units_Z [3]
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  18  0.0146  0.4176  0.7251  1
  Hg  Hg1  18  0.0379  0.1828  0.8317  1
  Hg  Hg2  18  0.0493  0.8671  0.3930  1
  Au  Au3  3  0.0000  0.0000  0.0000  1
]