data_[Ba8Tl16Hg8]
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 [Immm]
_cell_length_a [5.1745]
_cell_length_b [10.8300]
_cell_length_c [19.6094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaTl2Hg]
_chemical_formula_sum '[Ba8 Tl16 Hg8]'
_cell_volume [1098.9079]
_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  4  0.0000  0.2550  0.0000  1.0
  Ba  Ba1  4  0.0000  0.5000  0.2059  1.0
  Tl  Tl2  8  0.0000  0.1448  0.8131  1.0
  Tl  Tl3  4  0.0000  0.0000  0.4272  1.0
  Tl  Tl4  4  0.0000  0.5000  0.4166  1.0
  Hg  Hg5  8  0.0000  0.2325  0.3490  1.0
]