data_[Tl12Hg4Au12]
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 [7.5965]
_cell_length_b [13.2673]
_cell_length_c [7.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3HgAu3]
_chemical_formula_sum '[Tl12 Hg4 Au12]'
_cell_volume [746.7293]
_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  4  0.0000  0.1990  0.5000  1
  Tl  Tl1  4  0.0000  0.2698  0.0000  1
  Tl  Tl2  4  0.1068  0.5000  0.3332  1
  Hg  Hg3  4  0.2064  0.0000  0.9872  1
  Au  Au4  8  0.2130  0.3401  0.7400  1
  Au  Au5  4  0.0735  0.0000  0.3416  1
]