data_[Li12Th4Si8]
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 [15.1567]
_cell_length_b [4.2366]
_cell_length_c [7.7371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3ThSi2]
_chemical_formula_sum '[Li12 Th4 Si8]'
_cell_volume [446.1499]
_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  0.0424  0.0000  0.3751  1
  Li  Li1  4  0.1010  0.5000  0.6898  1
  Li  Li2  4  0.1880  0.5000  0.4621  1
  Th  Th3  4  0.1449  0.0000  0.0591  1
  Si  Si4  4  0.0175  0.5000  0.1624  1
  Si  Si5  4  0.1979  0.0000  0.7170  1
]