data_[Ba3Tl6Hg3Cl18]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8173]
_cell_length_b [7.8173]
_cell_length_c [19.5916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaTl2HgCl6]
_chemical_formula_sum '[Ba3 Tl6 Hg3 Cl18]'
_cell_volume [1036.8483]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.8139  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0322  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5314  1.0
  Hg  Hg3  3  0.0000  0.0000  0.3158  1.0
  Cl  Cl4  9  0.0381  0.7484  0.4078  1.0
  Cl  Cl5  9  0.0730  0.3391  0.9153  1.0
]