The structure described by Li4TiS4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one S(3) and two equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the third Li site, Li(3) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent Ti(1)S4 tetrahedra, corners with two equivalent Li(3)S5 trigonal bipyramids, and  an edgeedge with one Ti(1)S4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(3), and two equivalent S(4) atoms. Ti(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form TiS4 tetrahedra that share corners with three equivalent Li(3)S5 trigonal bipyramids and  an edgeedge with one Li(3)S5 trigonal bipyramid. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Ti(1) atom to form corner-sharing SLi4Ti trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), two equivalent Li(2), and one Ti(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to two equivalent Li(3), two equivalent Li(4), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.226
_cell_length_b   7.235
_cell_length_c   13.045
_cell_angle_alpha   77.179
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   665.043
_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  0.482  0.001  0.636  1.0
  Li  Li1  1  0.920  0.823  0.611  1.0
  Li  Li2  1  0.018  0.001  0.136  1.0
  Li  Li3  1  0.225  0.602  0.859  1.0
  Li  Li4  1  0.316  0.581  0.612  1.0
  Li  Li5  1  0.580  0.823  0.111  1.0
  Li  Li6  1  0.816  0.419  0.888  1.0
  Li  Li7  1  0.275  0.602  0.359  1.0
  Li  Li8  1  0.725  0.398  0.641  1.0
  Li  Li9  1  0.184  0.581  0.112  1.0
  Li  Li10  1  0.420  0.177  0.889  1.0
  Li  Li11  1  0.684  0.419  0.388  1.0
  Li  Li12  1  0.775  0.398  0.141  1.0
  Li  Li13  1  0.982  0.999  0.864  1.0
  Li  Li14  1  0.080  0.177  0.389  1.0
  Li  Li15  1  0.518  0.999  0.364  1.0
  Ti  Ti16  1  0.600  0.789  0.876  1.0
  Ti  Ti17  1  0.900  0.789  0.376  1.0
  Ti  Ti18  1  0.100  0.211  0.624  1.0
  Ti  Ti19  1  0.400  0.211  0.124  1.0
  S  S20  1  0.167  0.922  0.723  1.0
  S  S21  1  0.344  0.815  0.971  1.0
  S  S22  1  0.847  0.701  0.985  1.0
  S  S23  1  0.333  0.922  0.223  1.0
  S  S24  1  0.156  0.815  0.471  1.0
  S  S25  1  0.547  0.576  0.773  1.0
  S  S26  1  0.653  0.701  0.485  1.0
  S  S27  1  0.953  0.576  0.273  1.0
  S  S28  1  0.047  0.424  0.727  1.0
  S  S29  1  0.347  0.299  0.515  1.0
  S  S30  1  0.453  0.424  0.227  1.0
  S  S31  1  0.844  0.185  0.529  1.0
  S  S32  1  0.667  0.078  0.777  1.0
  S  S33  1  0.153  0.299  0.015  1.0
  S  S34  1  0.656  0.185  0.029  1.0
  S  S35  1  0.833  0.078  0.277  1.0
[/CIF]
.
The structure described by Li4TiS4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one S(3) and two equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the third Li site, Li(3) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent Ti(1)S4 tetrahedra, corners with two equivalent Li(3)S5 trigonal bipyramids, and  an edgeedge with one Ti(1)S4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one S(2), two equivalent S(3), and two equivalent S(4) atoms. Ti(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form TiS4 tetrahedra that share corners with three equivalent Li(3)S5 trigonal bipyramids and  an edgeedge with one Li(3)S5 trigonal bipyramid. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Ti(1) atom to form corner-sharing SLi4Ti trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), two equivalent Li(2), and one Ti(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to two equivalent Li(3), two equivalent Li(4), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.226
_cell_length_b   7.235
_cell_length_c   13.045
_cell_angle_alpha   77.179
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   665.043
_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  0.482  0.001  0.636  1.0
  Li  Li1  1  0.920  0.823  0.611  1.0
  Li  Li2  1  0.018  0.001  0.136  1.0
  Li  Li3  1  0.225  0.602  0.859  1.0
  Li  Li4  1  0.316  0.581  0.612  1.0
  Li  Li5  1  0.580  0.823  0.111  1.0
  Li  Li6  1  0.816  0.419  0.888  1.0
  Li  Li7  1  0.275  0.602  0.359  1.0
  Li  Li8  1  0.725  0.398  0.641  1.0
  Li  Li9  1  0.184  0.581  0.112  1.0
  Li  Li10  1  0.420  0.177  0.889  1.0
  Li  Li11  1  0.684  0.419  0.388  1.0
  Li  Li12  1  0.775  0.398  0.141  1.0
  Li  Li13  1  0.982  0.999  0.864  1.0
  Li  Li14  1  0.080  0.177  0.389  1.0
  Li  Li15  1  0.518  0.999  0.364  1.0
  Ti  Ti16  1  0.600  0.789  0.876  1.0
  Ti  Ti17  1  0.900  0.789  0.376  1.0
  Ti  Ti18  1  0.100  0.211  0.624  1.0
  Ti  Ti19  1  0.400  0.211  0.124  1.0
  S  S20  1  0.167  0.922  0.723  1.0
  S  S21  1  0.344  0.815  0.971  1.0
  S  S22  1  0.847  0.701  0.985  1.0
  S  S23  1  0.333  0.922  0.223  1.0
  S  S24  1  0.156  0.815  0.471  1.0
  S  S25  1  0.547  0.576  0.773  1.0
  S  S26  1  0.653  0.701  0.485  1.0
  S  S27  1  0.953  0.576  0.273  1.0
  S  S28  1  0.047  0.424  0.727  1.0
  S  S29  1  0.347  0.299  0.515  1.0
  S  S30  1  0.453  0.424  0.227  1.0
  S  S31  1  0.844  0.185  0.529  1.0
  S  S32  1  0.667  0.078  0.777  1.0
  S  S33  1  0.153  0.299  0.015  1.0
  S  S34  1  0.656  0.185  0.029  1.0
  S  S35  1  0.833  0.078  0.277  1.0
[/CIF]
.