data_[Tl3Hg6Au1]
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 [P-3m1]
_cell_length_a [4.0762]
_cell_length_b [4.0762]
_cell_length_c [20.8212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl3Hg6Au]
_chemical_formula_sum '[Tl3 Hg6 Au1]'
_cell_volume [299.6081]
_cell_formula_units_Z [1]
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  2  0.0000  0.0000  0.3144  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.3333  0.6667  0.2051  1.0
  Hg  Hg3  2  0.3333  0.6667  0.5808  1.0
  Hg  Hg4  2  0.3333  0.6667  0.8909  1.0
  Au  Au5  1  0.0000  0.0000  0.5000  1.0
]