data_[Tl2Hg16Au4]
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 [8.5971]
_cell_length_b [12.7335]
_cell_length_c [5.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl(Hg4Au)2]
_chemical_formula_sum '[Tl2 Hg16 Au4]'
_cell_volume [587.7152]
_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  2  0.0000  0.0000  0.5000  1
  Hg  Hg1  8  0.1962  0.1204  0.1036  1
  Hg  Hg2  4  0.0000  0.2592  0.5000  1
  Hg  Hg3  4  0.1175  0.5000  0.3162  1
  Au  Au4  4  0.0000  0.3124  0.0000  1
]