data_[Ba2Tl12Hg2]
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 [Amm2]
_cell_length_a [5.1436]
_cell_length_b [8.8806]
_cell_length_c [11.3494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaTl6Hg]
_chemical_formula_sum '[Ba2 Tl12 Hg2]'
_cell_volume [518.4134]
_cell_formula_units_Z [2]
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  2  0.5000  0.0000  0.6460  1.0
  Tl  Tl1  4  0.0000  0.2002  0.1438  1.0
  Tl  Tl2  4  0.5000  0.2092  0.3589  1.0
  Tl  Tl3  2  0.0000  0.0000  0.4200  1.0
  Tl  Tl4  2  0.5000  0.0000  0.0643  1.0
  Hg  Hg5  2  0.0000  0.0000  0.8647  1.0
]