The structure described by Li4Ni2C4SO16 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-77°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-77°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Li(2)O6 octahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. S(1) is bonded to four equivalent O(2) atoms to form SO4 tetrahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Li(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li4Ni2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.663
_cell_length_b   9.590
_cell_length_c   9.279
_cell_angle_alpha   61.585
_cell_angle_beta   60.792
_cell_angle_gamma   57.623
_symmetry_Int_Tables_number   1
_cell_volume   606.365
_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  1  0.459  0.041  0.459  1.0
  Li  Li1  1  0.042  0.458  0.458  1.0
  Li  Li2  1  0.792  0.208  0.208  1.0
  Li  Li3  1  0.209  0.791  0.209  1.0
  Li  Li4  1  0.041  0.459  0.041  1.0
  Li  Li5  1  0.458  0.042  0.042  1.0
  Li  Li6  1  0.208  0.792  0.792  1.0
  Li  Li7  1  0.791  0.209  0.791  1.0
  Ni  Ni8  1  0.625  0.625  0.625  1.0
  Ni  Ni9  1  0.625  0.625  0.125  1.0
  Ni  Ni10  1  0.625  0.125  0.625  1.0
  Ni  Ni11  1  0.125  0.625  0.625  1.0
  C  C12  1  0.414  0.410  0.394  1.0
  C  C13  1  0.840  0.836  0.467  1.0
  C  C14  1  0.394  0.783  0.414  1.0
  C  C15  1  0.783  0.394  0.410  1.0
  C  C16  1  0.467  0.856  0.840  1.0
  C  C17  1  0.856  0.467  0.836  1.0
  C  C18  1  0.410  0.414  0.783  1.0
  C  C19  1  0.836  0.840  0.856  1.0
  S  S20  1  0.000  0.000  0.000  1.0
  S  S21  1  0.250  0.250  0.250  1.0
  O  O22  1  0.431  0.266  0.515  1.0
  O  O23  1  0.806  0.078  0.058  1.0
  O  O24  1  0.546  0.420  0.261  1.0
  O  O25  1  0.830  0.704  0.477  1.0
  O  O26  1  0.261  0.773  0.546  1.0
  O  O27  1  0.710  0.984  0.458  1.0
  O  O28  1  0.058  0.057  0.806  1.0
  O  O29  1  0.078  0.806  0.057  1.0
  O  O30  1  0.847  0.458  0.984  1.0
  O  O31  1  0.773  0.261  0.420  1.0
  O  O32  1  0.984  0.819  0.462  1.0
  O  O33  1  0.057  0.058  0.078  1.0
  O  O34  1  0.515  0.788  0.431  1.0
  O  O35  1  0.788  0.515  0.266  1.0
  O  O36  1  0.266  0.540  0.403  1.0
  O  O37  1  0.458  0.847  0.710  1.0
  O  O38  1  0.792  0.403  0.540  1.0
  O  O39  1  0.984  0.710  0.847  1.0
  O  O40  1  0.462  0.735  0.984  1.0
  O  O41  1  0.735  0.462  0.819  1.0
  O  O42  1  0.193  0.192  0.172  1.0
  O  O43  1  0.266  0.431  0.788  1.0
  O  O44  1  0.477  0.989  0.830  1.0
  O  O45  1  0.403  0.792  0.266  1.0
  O  O46  1  0.172  0.444  0.193  1.0
  O  O47  1  0.192  0.193  0.444  1.0
  O  O48  1  0.540  0.266  0.792  1.0
  O  O49  1  0.989  0.477  0.704  1.0
  O  O50  1  0.420  0.546  0.773  1.0
  O  O51  1  0.704  0.830  0.989  1.0
  O  O52  1  0.444  0.172  0.192  1.0
  O  O53  1  0.819  0.984  0.735  1.0
[/CIF]
.
The structure described by Li4Ni2C4SO16 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-77°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-77°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Li(2)O6 octahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. S(1) is bonded to four equivalent O(2) atoms to form SO4 tetrahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Li(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li4Ni2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.663
_cell_length_b   9.590
_cell_length_c   9.279
_cell_angle_alpha   61.585
_cell_angle_beta   60.792
_cell_angle_gamma   57.623
_symmetry_Int_Tables_number   1
_cell_volume   606.365
_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  1  0.459  0.041  0.459  1.0
  Li  Li1  1  0.042  0.458  0.458  1.0
  Li  Li2  1  0.792  0.208  0.208  1.0
  Li  Li3  1  0.209  0.791  0.209  1.0
  Li  Li4  1  0.041  0.459  0.041  1.0
  Li  Li5  1  0.458  0.042  0.042  1.0
  Li  Li6  1  0.208  0.792  0.792  1.0
  Li  Li7  1  0.791  0.209  0.791  1.0
  Ni  Ni8  1  0.625  0.625  0.625  1.0
  Ni  Ni9  1  0.625  0.625  0.125  1.0
  Ni  Ni10  1  0.625  0.125  0.625  1.0
  Ni  Ni11  1  0.125  0.625  0.625  1.0
  C  C12  1  0.414  0.410  0.394  1.0
  C  C13  1  0.840  0.836  0.467  1.0
  C  C14  1  0.394  0.783  0.414  1.0
  C  C15  1  0.783  0.394  0.410  1.0
  C  C16  1  0.467  0.856  0.840  1.0
  C  C17  1  0.856  0.467  0.836  1.0
  C  C18  1  0.410  0.414  0.783  1.0
  C  C19  1  0.836  0.840  0.856  1.0
  S  S20  1  0.000  0.000  0.000  1.0
  S  S21  1  0.250  0.250  0.250  1.0
  O  O22  1  0.431  0.266  0.515  1.0
  O  O23  1  0.806  0.078  0.058  1.0
  O  O24  1  0.546  0.420  0.261  1.0
  O  O25  1  0.830  0.704  0.477  1.0
  O  O26  1  0.261  0.773  0.546  1.0
  O  O27  1  0.710  0.984  0.458  1.0
  O  O28  1  0.058  0.057  0.806  1.0
  O  O29  1  0.078  0.806  0.057  1.0
  O  O30  1  0.847  0.458  0.984  1.0
  O  O31  1  0.773  0.261  0.420  1.0
  O  O32  1  0.984  0.819  0.462  1.0
  O  O33  1  0.057  0.058  0.078  1.0
  O  O34  1  0.515  0.788  0.431  1.0
  O  O35  1  0.788  0.515  0.266  1.0
  O  O36  1  0.266  0.540  0.403  1.0
  O  O37  1  0.458  0.847  0.710  1.0
  O  O38  1  0.792  0.403  0.540  1.0
  O  O39  1  0.984  0.710  0.847  1.0
  O  O40  1  0.462  0.735  0.984  1.0
  O  O41  1  0.735  0.462  0.819  1.0
  O  O42  1  0.193  0.192  0.172  1.0
  O  O43  1  0.266  0.431  0.788  1.0
  O  O44  1  0.477  0.989  0.830  1.0
  O  O45  1  0.403  0.792  0.266  1.0
  O  O46  1  0.172  0.444  0.193  1.0
  O  O47  1  0.192  0.193  0.444  1.0
  O  O48  1  0.540  0.266  0.792  1.0
  O  O49  1  0.989  0.477  0.704  1.0
  O  O50  1  0.420  0.546  0.773  1.0
  O  O51  1  0.704  0.830  0.989  1.0
  O  O52  1  0.444  0.172  0.192  1.0
  O  O53  1  0.819  0.984  0.735  1.0
[/CIF]
.