data_[K6Tl6Hg45]
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 [10.3671]
_cell_length_b [10.3671]
_cell_length_c [18.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Tl2Hg15]
_chemical_formula_sum '[K6 Tl6 Hg45]'
_cell_volume [1758.8004]
_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  6  0.0000  0.0000  0.3150  1.0
  Tl  Tl1  6  0.0000  0.0000  0.0970  1.0
  Hg  Hg2  18  0.0000  0.2973  0.0000  1.0
  Hg  Hg3  18  0.0340  0.5170  0.1269  1.0
  Hg  Hg4  9  0.0000  0.5000  0.5000  1.0
]