data_[Ba4Tl12Hg8]
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 [C2/m]
_cell_length_a [18.7288]
_cell_length_b [5.2163]
_cell_length_c [8.3620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTl3Hg2]
_chemical_formula_sum '[Ba4 Tl12 Hg8]'
_cell_volume [759.2657]
_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  0.1228  0.0000  0.1907  1
  Tl  Tl1  4  0.0653  0.0000  0.6888  1
  Tl  Tl2  4  0.1180  0.5000  0.5082  1
  Tl  Tl3  4  0.2002  0.5000  0.9267  1
  Hg  Hg4  4  0.0240  0.5000  0.8486  1
  Hg  Hg5  4  0.2374  0.0000  0.6519  1
]