The crystal structure described by LiO4I crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form LiO5 trigonal bipyramids that share corners with five equivalent I(1)O4 tetrahedra and  an edgeedge with one Li(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one I(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one I(1) atom. I(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form IO4 tetrahedra that share corners with five equivalent Li(1)O5 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.696
_cell_length_b   5.386
_cell_length_c   8.551
_cell_angle_alpha   67.444
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.842
_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  1  0.037  0.582  0.669  1.0
  Li  Li1  1  0.537  0.418  0.831  1.0
  Li  Li2  1  0.963  0.418  0.331  1.0
  Li  Li3  1  0.463  0.582  0.169  1.0
  I  I4  1  0.294  0.152  0.569  1.0
  I  I5  1  0.794  0.848  0.931  1.0
  I  I6  1  0.706  0.848  0.431  1.0
  I  I7  1  0.206  0.152  0.069  1.0
  O  O8  1  0.372  0.368  0.021  1.0
  O  O9  1  0.872  0.632  0.479  1.0
  O  O10  1  0.628  0.632  0.979  1.0
  O  O11  1  0.128  0.368  0.521  1.0
  O  O12  1  0.103  0.177  0.244  1.0
  O  O13  1  0.603  0.823  0.256  1.0
  O  O14  1  0.897  0.823  0.756  1.0
  O  O15  1  0.397  0.177  0.744  1.0
  O  O16  1  0.266  0.810  0.126  1.0
  O  O17  1  0.766  0.190  0.374  1.0
  O  O18  1  0.734  0.190  0.874  1.0
  O  O19  1  0.234  0.810  0.626  1.0
  O  O20  1  0.082  0.254  0.888  1.0
  O  O21  1  0.582  0.746  0.612  1.0
  O  O22  1  0.918  0.746  0.112  1.0
  O  O23  1  0.418  0.254  0.388  1.0
[/CIF]
.
The crystal structure described by LiO4I crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form LiO5 trigonal bipyramids that share corners with five equivalent I(1)O4 tetrahedra and  an edgeedge with one Li(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one I(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one I(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one I(1) atom. I(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form IO4 tetrahedra that share corners with five equivalent Li(1)O5 trigonal bipyramids. is represented by the CIF file [CIF]
data_LiIO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.696
_cell_length_b   5.386
_cell_length_c   8.551
_cell_angle_alpha   67.444
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   369.842
_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  1  0.037  0.582  0.669  1.0
  Li  Li1  1  0.537  0.418  0.831  1.0
  Li  Li2  1  0.963  0.418  0.331  1.0
  Li  Li3  1  0.463  0.582  0.169  1.0
  I  I4  1  0.294  0.152  0.569  1.0
  I  I5  1  0.794  0.848  0.931  1.0
  I  I6  1  0.706  0.848  0.431  1.0
  I  I7  1  0.206  0.152  0.069  1.0
  O  O8  1  0.372  0.368  0.021  1.0
  O  O9  1  0.872  0.632  0.479  1.0
  O  O10  1  0.628  0.632  0.979  1.0
  O  O11  1  0.128  0.368  0.521  1.0
  O  O12  1  0.103  0.177  0.244  1.0
  O  O13  1  0.603  0.823  0.256  1.0
  O  O14  1  0.897  0.823  0.756  1.0
  O  O15  1  0.397  0.177  0.744  1.0
  O  O16  1  0.266  0.810  0.126  1.0
  O  O17  1  0.766  0.190  0.374  1.0
  O  O18  1  0.734  0.190  0.874  1.0
  O  O19  1  0.234  0.810  0.626  1.0
  O  O20  1  0.082  0.254  0.888  1.0
  O  O21  1  0.582  0.746  0.612  1.0
  O  O22  1  0.918  0.746  0.112  1.0
  O  O23  1  0.418  0.254  0.388  1.0
[/CIF]
.