data_[Na6Li8I16]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4400]
_cell_length_b [12.4948]
_cell_length_c [8.5457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Li4I8]
_chemical_formula_sum '[Na6 Li8 I16]'
_cell_volume [967.6552]
_cell_formula_units_Z [2]
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  0.2500  0.2500  0.5000  1.0
  Na  Na1  2  0.0000  0.5000  0.5000  1.0
  Li  Li2  4  0.2500  0.2500  0.0000  1.0
  Li  Li3  2  0.0000  0.0000  0.0000  1.0
  Li  Li4  2  0.0000  0.0000  0.5000  1.0
  I  I5  4  0.0000  0.2413  0.0000  1.0
  I  I6  4  0.0000  0.2437  0.5000  1.0
  I  I7  4  0.2331  0.0000  0.4838  1.0
  I  I8  4  0.2372  0.0000  0.9843  1.0
]