data_[Li18Tl3Hg36]
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 [R-3m]
_cell_length_a [12.9464]
_cell_length_b [12.9464]
_cell_length_c [9.2807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li6TlHg12]
_chemical_formula_sum '[Li18 Tl3 Hg36]'
_cell_volume [1347.1177]
_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
[
  Li  Li0  18  0.0547  0.5273  0.2432  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  18  0.0000  0.3824  0.5000  1.0
  Hg  Hg3  18  0.0827  0.1654  0.3110  1.0
]