data_[Ba12Tl3Hg6Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [R-3m]
_cell_length_a [5.9494]
_cell_length_b [5.9494]
_cell_length_c [28.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4TlHg2Au]
_chemical_formula_sum '[Ba12 Tl3 Hg6 Au3]'
_cell_volume [882.2467]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  6  0.0000  0.0000  0.1284  1.0
  Ba  Ba1  6  0.0000  0.0000  0.3796  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  6  0.0000  0.0000  0.2550  1.0
  Au  Au4  3  -0.0000  -0.0000  0.5000  1.0
]