The material structure described by Li4Fe2C4SO16 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 Fe(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-81°. 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 Fe(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-81°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 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 distorted trigonal non-coplanar geometry to one Li(1), one Fe(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 Fe(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 Fe(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li4Fe2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.730
_cell_length_b   9.647
_cell_length_c   9.314
_cell_angle_alpha   61.719
_cell_angle_beta   60.823
_cell_angle_gamma   57.458
_symmetry_Int_Tables_number   1
_cell_volume   616.249
_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  0.952  0.548  0.952  1.0
  Li  Li1  1  0.546  0.954  0.954  1.0
  Li  Li2  1  0.296  0.704  0.704  1.0
  Li  Li3  1  0.702  0.298  0.702  1.0
  Li  Li4  1  0.548  0.952  0.548  1.0
  Li  Li5  1  0.954  0.546  0.546  1.0
  Li  Li6  1  0.704  0.296  0.296  1.0
  Li  Li7  1  0.298  0.702  0.298  1.0
  Fe  Fe8  1  0.125  0.125  0.125  1.0
  Fe  Fe9  1  0.125  0.125  0.625  1.0
  Fe  Fe10  1  0.125  0.625  0.125  1.0
  Fe  Fe11  1  0.625  0.125  0.125  1.0
  C  C12  1  0.917  0.910  0.894  1.0
  C  C13  1  0.340  0.333  0.972  1.0
  C  C14  1  0.894  0.278  0.917  1.0
  C  C15  1  0.278  0.894  0.910  1.0
  C  C16  1  0.972  0.356  0.340  1.0
  C  C17  1  0.356  0.972  0.333  1.0
  C  C18  1  0.910  0.917  0.278  1.0
  C  C19  1  0.333  0.340  0.356  1.0
  S  S20  1  0.500  0.500  0.500  1.0
  S  S21  1  0.750  0.750  0.750  1.0
  O  O22  1  0.937  0.766  0.014  1.0
  O  O23  1  0.308  0.578  0.558  1.0
  O  O24  1  0.044  0.929  0.758  1.0
  O  O25  1  0.321  0.206  0.981  1.0
  O  O26  1  0.758  0.269  0.044  1.0
  O  O27  1  0.213  0.483  0.966  1.0
  O  O28  1  0.558  0.556  0.308  1.0
  O  O29  1  0.578  0.308  0.556  1.0
  O  O30  1  0.338  0.966  0.483  1.0
  O  O31  1  0.269  0.758  0.929  1.0
  O  O32  1  0.484  0.313  0.967  1.0
  O  O33  1  0.556  0.558  0.578  1.0
  O  O34  1  0.014  0.283  0.937  1.0
  O  O35  1  0.283  0.014  0.766  1.0
  O  O36  1  0.767  0.037  0.912  1.0
  O  O37  1  0.966  0.338  0.213  1.0
  O  O38  1  0.284  0.912  0.037  1.0
  O  O39  1  0.483  0.213  0.338  1.0
  O  O40  1  0.967  0.236  0.484  1.0
  O  O41  1  0.236  0.967  0.313  1.0
  O  O42  1  0.694  0.692  0.672  1.0
  O  O43  1  0.766  0.937  0.283  1.0
  O  O44  1  0.981  0.492  0.321  1.0
  O  O45  1  0.912  0.284  0.767  1.0
  O  O46  1  0.672  0.942  0.694  1.0
  O  O47  1  0.692  0.694  0.942  1.0
  O  O48  1  0.037  0.767  0.284  1.0
  O  O49  1  0.492  0.981  0.206  1.0
  O  O50  1  0.929  0.044  0.269  1.0
  O  O51  1  0.206  0.321  0.492  1.0
  O  O52  1  0.942  0.672  0.692  1.0
  O  O53  1  0.313  0.484  0.236  1.0
[/CIF]
.
The material structure described by Li4Fe2C4SO16 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 Fe(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-81°. 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 Fe(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-81°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 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 distorted trigonal non-coplanar geometry to one Li(1), one Fe(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 Fe(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 Fe(1), and one C(1) atom. is represented by the CIF card [CIF]
data_Li4Fe2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.730
_cell_length_b   9.647
_cell_length_c   9.314
_cell_angle_alpha   61.719
_cell_angle_beta   60.823
_cell_angle_gamma   57.458
_symmetry_Int_Tables_number   1
_cell_volume   616.249
_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  0.952  0.548  0.952  1.0
  Li  Li1  1  0.546  0.954  0.954  1.0
  Li  Li2  1  0.296  0.704  0.704  1.0
  Li  Li3  1  0.702  0.298  0.702  1.0
  Li  Li4  1  0.548  0.952  0.548  1.0
  Li  Li5  1  0.954  0.546  0.546  1.0
  Li  Li6  1  0.704  0.296  0.296  1.0
  Li  Li7  1  0.298  0.702  0.298  1.0
  Fe  Fe8  1  0.125  0.125  0.125  1.0
  Fe  Fe9  1  0.125  0.125  0.625  1.0
  Fe  Fe10  1  0.125  0.625  0.125  1.0
  Fe  Fe11  1  0.625  0.125  0.125  1.0
  C  C12  1  0.917  0.910  0.894  1.0
  C  C13  1  0.340  0.333  0.972  1.0
  C  C14  1  0.894  0.278  0.917  1.0
  C  C15  1  0.278  0.894  0.910  1.0
  C  C16  1  0.972  0.356  0.340  1.0
  C  C17  1  0.356  0.972  0.333  1.0
  C  C18  1  0.910  0.917  0.278  1.0
  C  C19  1  0.333  0.340  0.356  1.0
  S  S20  1  0.500  0.500  0.500  1.0
  S  S21  1  0.750  0.750  0.750  1.0
  O  O22  1  0.937  0.766  0.014  1.0
  O  O23  1  0.308  0.578  0.558  1.0
  O  O24  1  0.044  0.929  0.758  1.0
  O  O25  1  0.321  0.206  0.981  1.0
  O  O26  1  0.758  0.269  0.044  1.0
  O  O27  1  0.213  0.483  0.966  1.0
  O  O28  1  0.558  0.556  0.308  1.0
  O  O29  1  0.578  0.308  0.556  1.0
  O  O30  1  0.338  0.966  0.483  1.0
  O  O31  1  0.269  0.758  0.929  1.0
  O  O32  1  0.484  0.313  0.967  1.0
  O  O33  1  0.556  0.558  0.578  1.0
  O  O34  1  0.014  0.283  0.937  1.0
  O  O35  1  0.283  0.014  0.766  1.0
  O  O36  1  0.767  0.037  0.912  1.0
  O  O37  1  0.966  0.338  0.213  1.0
  O  O38  1  0.284  0.912  0.037  1.0
  O  O39  1  0.483  0.213  0.338  1.0
  O  O40  1  0.967  0.236  0.484  1.0
  O  O41  1  0.236  0.967  0.313  1.0
  O  O42  1  0.694  0.692  0.672  1.0
  O  O43  1  0.766  0.937  0.283  1.0
  O  O44  1  0.981  0.492  0.321  1.0
  O  O45  1  0.912  0.284  0.767  1.0
  O  O46  1  0.672  0.942  0.694  1.0
  O  O47  1  0.692  0.694  0.942  1.0
  O  O48  1  0.037  0.767  0.284  1.0
  O  O49  1  0.492  0.981  0.206  1.0
  O  O50  1  0.929  0.044  0.269  1.0
  O  O51  1  0.206  0.321  0.492  1.0
  O  O52  1  0.942  0.672  0.692  1.0
  O  O53  1  0.313  0.484  0.236  1.0
[/CIF]
.