data_[Li2I6]
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 [P-1]
_cell_length_a [4.2648]
_cell_length_b [8.9858]
_cell_length_c [20.3145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [99.0924]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiI3]
_chemical_formula_sum '[Li2 I6]'
_cell_volume [768.7198]
_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  2  0.2742  0.8980  0.3890  1
  I  I1  2  0.0914  0.2430  0.4994  1
  I  I2  2  0.1398  0.8765  0.6305  1
  I  I3  2  0.3320  0.3368  0.6308  1
]