data_[Li4I4O12]
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 [Pna2_1]
_cell_length_a [9.4418]
_cell_length_b [5.9191]
_cell_length_c [5.4128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiIO3]
_chemical_formula_sum '[Li4 I4 O12]'
_cell_volume [302.5076]
_cell_formula_units_Z [4]
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  0.0193  0.9094  0.5406  1.0
  I  I1  4  0.1842  0.4186  0.4931  1.0
  O  O2  4  0.0745  0.6366  0.3495  1.0
  O  O3  4  0.1297  0.1658  0.3231  1.0
  O  O4  4  0.1484  0.9740  0.8360  1.0
]