data_[Li4Th12Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0397]
_cell_length_b [4.3070]
_cell_length_c [14.2824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(ThSi)3]
_chemical_formula_sum '[Li4 Th12 Si12]'
_cell_volume [639.6997]
_cell_formula_units_Z [4]
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  0.2459  0.0000  0.4090  1
  Th  Th1  4  0.0299  0.5000  0.3784  1
  Th  Th2  4  0.1064  0.5000  0.9228  1
  Th  Th3  4  0.2475  0.5000  0.2261  1
  Si  Si4  4  0.0373  0.0000  0.2281  1
  Si  Si5  4  0.1106  0.0000  0.0773  1
  Si  Si6  4  0.1211  0.0000  0.5474  1
]