data_[Li8Th4Al40]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.3601]
_cell_length_b [12.8125]
_cell_length_c [13.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Li2ThAl10]
_chemical_formula_sum '[Li8 Th4 Al40]'
_cell_volume [914.5525]
_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  8  0.2500  0.0000  0.2500  1
  Th  Th1  4  0.0000  0.0000  0.0000  1
  Al  Al2  16  0.0000  0.1091  0.3885  1
  Al  Al3  16  0.0000  0.1771  0.1769  1
  Al  Al4  8  0.2500  0.2500  0.0000  1
]