data_[Li16I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3910]
_cell_length_b [8.1357]
_cell_length_c [19.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li8I3]
_chemical_formula_sum '[Li16 I6]'
_cell_volume [1957.3833]
_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
[
  Li  Li0  4  0.0685  0.3200  0.4924  1
  Li  Li1  4  0.2984  0.3076  0.4330  1
  Li  Li2  2  0.2728  0.5000  0.5767  1
  Li  Li3  2  0.3660  0.0000  0.5241  1
  Li  Li4  2  0.4633  0.5000  0.5072  1
  Li  Li5  2  0.4659  0.0000  0.3780  1
  I  I6  4  0.4311  0.2553  0.6055  1
  I  I7  2  0.1691  0.0000  0.4523  1
]