data_[Ba16Tl24Hg8]
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 [Fmmm]
_cell_length_a [8.6148]
_cell_length_b [10.7637]
_cell_length_c [18.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2Tl3Hg]
_chemical_formula_sum '[Ba16 Tl24 Hg8]'
_cell_volume [1717.3482]
_cell_formula_units_Z [8]
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  8  0.2433  0.0000  0.0000  1.0
  Ba  Ba1  8  0.2500  0.2500  0.2500  1.0
  Tl  Tl2  16  0.0000  0.2494  0.0846  1.0
  Tl  Tl3  8  0.0000  0.0000  0.3322  1.0
  Hg  Hg4  8  0.0000  0.0000  0.1671  1.0
]