data_[La20Al8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.2692]
_cell_length_b [8.4869]
_cell_length_c [8.3694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [La5(AlI)2]
_chemical_formula_sum '[La20 Al8 I8]'
_cell_volume [1155.6130]
_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
[
  La  La0  16  0.1310  0.1729  0.6684  1.0
  La  La1  4  0.0000  0.0000  0.0000  1.0
  Al  Al2  8  0.0000  0.1172  0.3840  1.0
  I  I3  8  0.2019  0.0000  0.0000  1.0
]