data_[Na1Li1Al2I8]
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 [P-3]
_cell_length_a [7.4210]
_cell_length_b [7.4210]
_cell_length_c [10.4845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [NaLi(AlI4)2]
_chemical_formula_sum '[Na1 Li1 Al2 I8]'
_cell_volume [500.0349]
_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
[
  Na  Na0  1  0.0000  0.0000  0.0000  1.0
  Li  Li1  1  0.0000  0.0000  0.5000  1.0
  Al  Al2  2  0.3333  0.6667  0.2485  1.0
  I  I3  6  0.0119  0.6846  0.3215  1.0
  I  I4  2  0.3333  0.6667  0.0058  1.0
]