data_[K3Tl18Hg36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [14.1677]
_cell_length_b [14.1677]
_cell_length_c [10.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K(TlHg2)6]
_chemical_formula_sum '[K3 Tl18 Hg36]'
_cell_volume [1797.5196]
_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
[
  K  K0  3  0.0000  0.0000  0.0000  1
  Tl  Tl1  18  0.0507  0.5254  0.2278  1
  Hg  Hg2  18  0.0000  0.3919  0.5000  1
  Hg  Hg3  18  0.0785  0.1571  0.2895  1
]