data_[K1Tl1Hg2]
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 [Pm]
_cell_length_a [3.5267]
_cell_length_b [5.9440]
_cell_length_c [6.3573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KTlHg2]
_chemical_formula_sum '[K1 Tl1 Hg2]'
_cell_volume [133.2470]
_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  0.5332  0.0000  0.5354  1.0
  Tl  Tl1  1  0.8916  0.5000  0.2082  1.0
  Hg  Hg2  1  0.0228  0.5000  0.7248  1.0
  Hg  Hg3  1  0.0525  0.0000  0.0316  1.0
]