data_[Li1Tl2Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6696]
_cell_length_b [4.9372]
_cell_length_c [8.8094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LiTl2Hg3]
_chemical_formula_sum '[Li1 Tl2 Hg3]'
_cell_volume [159.6044]
_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
[
  Li  Li0  1  0.5000  0.5000  0.3353  1.0
  Tl  Tl1  1  0.0000  0.0000  0.4904  1.0
  Tl  Tl2  1  0.0000  0.5000  0.0125  1.0
  Hg  Hg3  1  0.5000  0.0000  0.1806  1.0
  Hg  Hg4  1  0.5000  0.0000  0.8397  1.0
  Hg  Hg5  1  0.5000  0.5000  0.6415  1.0
]