data_[Tl12Hg16Au12]
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 [I-43d]
_cell_length_a [10.3523]
_cell_length_b [10.3523]
_cell_length_c [10.3523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Tl3Hg4Au3]
_chemical_formula_sum '[Tl12 Hg16 Au12]'
_cell_volume [1109.4619]
_cell_formula_units_Z [4]
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  12  0.0000  0.2500  0.3750  1.0
  Hg  Hg1  16  0.0865  0.0865  0.0865  1.0
  Au  Au2  12  0.0000  0.2500  0.8750  1.0
]