data_[Na4Li4Al4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1238]
_cell_length_b [12.5619]
_cell_length_c [10.2972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaLiAlI5]
_chemical_formula_sum '[Na4 Li4 Al4 I20]'
_cell_volume [1324.8963]
_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
[
  Na  Na0  4  0.0000  0.3246  0.2500  1.0
  Li  Li1  4  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.0000  0.3482  0.7500  1.0
  I  I3  8  0.1096  0.2319  0.6226  1.0
  I  I4  8  0.1701  0.4697  0.9311  1.0
  I  I5  4  0.0000  0.0798  0.2500  1.0
]