data_[Li3Tl36Hg18]
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-3]
_cell_length_a [11.5673]
_cell_length_b [11.5673]
_cell_length_c [14.5633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li(Tl2Hg)6]
_chemical_formula_sum '[Li3 Tl36 Hg18]'
_cell_volume [1687.5238]
_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  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  18  0.0372  0.1857  0.8114  1.0
  Tl  Tl2  18  0.0676  0.8548  0.4107  1.0
  Hg  Hg3  18  0.0413  0.4476  0.7057  1.0
]