data_[Li1Th2I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5498]
_cell_length_b [8.8600]
_cell_length_c [11.1921]
_cell_angle_alpha [96.6708]
_cell_angle_beta [106.5403]
_cell_angle_gamma [113.5728]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li(ThI4)2]
_chemical_formula_sum '[Li1 Th2 I8]'
_cell_volume [634.8476]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Th  Th1  2  0.1757  0.0029  0.3942  1
  I  I2  2  0.0844  0.2404  0.2401  1
  I  I3  2  0.1272  0.7877  0.1410  1
  I  I4  2  0.2783  0.2585  0.6545  1
  I  I5  2  0.3399  0.7786  0.5504  1
]