data_[Li4Th6Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Th  1.3000  1.8000  1.0800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6025]
_cell_length_b [4.6025]
_cell_length_c [25.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2(ThHg2)3]
_chemical_formula_sum '[Li4 Th6 Hg12]'
_cell_volume [542.4168]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.4502  1
  Th  Th1  4  0.0000  0.0000  0.1979  1
  Th  Th2  2  0.0000  0.0000  0.0000  1
  Hg  Hg3  8  0.0000  0.5000  0.0972  1
  Hg  Hg4  4  0.0000  0.0000  0.3196  1
]