data_[Li6I2O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.5038]
_cell_length_b [5.7019]
_cell_length_c [5.5904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3IO4]
_chemical_formula_sum '[Li6 I2 O8]'
_cell_volume [207.3164]
_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  0.2392  0.6559  0.1242  1.0
  Li  Li1  2  0.0000  0.8006  0.6279  1.0
  I  I2  2  0.0000  0.1599  0.0139  1.0
  O  O3  4  0.2468  0.6621  0.4834  1.0
  O  O4  2  0.0000  0.1574  0.6746  1.0
  O  O5  2  0.0000  0.8193  0.9836  1.0
]