data_[K2Tl1Hg1]
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 [P4mm]
_cell_length_a [4.1972]
_cell_length_b [4.1972]
_cell_length_c [9.6749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [K2TlHg]
_chemical_formula_sum '[K2 Tl1 Hg1]'
_cell_volume [170.4395]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9269  1.0
  K  K1  1  0.5000  0.5000  0.3137  1.0
  Tl  Tl2  1  0.0000  0.0000  0.5484  1.0
  Hg  Hg3  1  0.5000  0.5000  0.7110  1.0
]