data_[Tl4Hg16Au2]
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 [17.5610]
_cell_length_b [5.6191]
_cell_length_c [6.5294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Hg8Au]
_chemical_formula_sum '[Tl4 Hg16 Au2]'
_cell_volume [622.2631]
_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  4  0.2011  0.0000  0.6869  1.0
  Hg  Hg1  4  0.0066  0.0000  0.7488  1.0
  Hg  Hg2  4  0.1118  0.5000  0.3979  1.0
  Hg  Hg3  4  0.1432  0.5000  0.8760  1.0
  Hg  Hg4  4  0.1735  0.0000  0.1742  1.0
  Au  Au5  2  0.0000  0.5000  0.0000  1.0
]