data_[Ba4Tl8Hg20]
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
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5314]
_cell_length_b [8.5314]
_cell_length_c [13.9074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaTl2Hg5]
_chemical_formula_sum '[Ba4 Tl8 Hg20]'
_cell_volume [1012.2535]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.2500  1.0
  Tl  Tl1  8  0.1608  0.6608  0.5000  1.0
  Hg  Hg2  16  0.1347  0.3653  0.6620  1.0
  Hg  Hg3  4  0.0000  0.0000  0.0000  1.0
]