data_[Tl8Hg12Au2]
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 [P6_3mc]
_cell_length_a [10.4960]
_cell_length_b [10.4960]
_cell_length_c [6.9746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Tl4Hg6Au]
_chemical_formula_sum '[Tl8 Hg12 Au2]'
_cell_volume [665.4298]
_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
[
  Tl  Tl0  6  0.1852  0.3705  0.0748  1
  Tl  Tl1  2  0.3333  0.6667  0.7246  1
  Hg  Hg2  6  0.0142  0.5071  0.3589  1
  Hg  Hg3  6  0.1592  0.8408  0.5744  1
  Au  Au4  2  0.3333  0.6667  0.2778  1
]