The material structure described by Li4Ti5S12 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(11), one S(5), one S(7), and two equivalent S(8) atoms to form LiS6 octahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Ti(4)S6 octahedra,  a cornercorner with one Ti(5)S6 octahedra,  a cornercorner with one Ti(1)S4 tetrahedra,  a cornercorner with one Ti(2)S4 tetrahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra, edges with two equivalent Li(4)S6 octahedra, and edges with three equivalent Ti(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Li site, Li(2) is bonded to one S(10), one S(11), one S(12), one S(5), and two equivalent S(2) atoms to form LiS6 octahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Ti(4)S6 octahedra,  a cornercorner with one Ti(5)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Ti(5)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with three equivalent Ti(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) is bonded to one S(10), one S(12), two equivalent S(3), and two equivalent S(4) atoms to form LiS6 octahedra that share  a cornercorner with one Ti(4)S6 octahedra,  a cornercorner with one Ti(5)S6 octahedra, corners with two equivalent Ti(1)S4 tetrahedra, corners with two equivalent Ti(2)S4 tetrahedra,  an edgeedge with one Li(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, and edges with three equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the fourth Li site, Li(4) is bonded to one S(1), one S(11), one S(6), one S(7), one S(8), and one S(9) atom to form LiS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra, corners with three equivalent Ti(1)S4 tetrahedra, corners with three equivalent Ti(2)S4 tetrahedra,  an edgeedge with one Ti(4)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, and edges with two equivalent Ti(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(3), one S(6), and one S(9) atom to form TiS4 tetrahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Ti(4)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with three equivalent Li(4)S6 octahedra, and corners with two equivalent Ti(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Ti site, Ti(2) is bonded to one S(4), one S(6), one S(7), and one S(9) atom to form TiS4 tetrahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Ti(5)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with three equivalent Li(4)S6 octahedra, and corners with two equivalent Ti(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the third Ti site, Ti(3) is bonded to one S(10), one S(12), one S(2), one S(3), one S(4), and one S(5) atom to form TiS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Ti(1)S4 tetrahedra,  a cornercorner with one Ti(2)S4 tetrahedra,  an edgeedge with one Ti(5)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with two equivalent Ti(4)S6 octahedra, and edges with three equivalent Li(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the fourth Ti site, Ti(4) is bonded to one S(1), one S(10), one S(11), one S(5), and two equivalent S(2) atoms to form TiS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Ti(1)S4 tetrahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(4)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra,  an edgeedge with one Ti(5)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with three equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fifth Ti site, Ti(5) is bonded to one S(11), one S(12), one S(5), one S(7), and two equivalent S(8) atoms to form TiS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Ti(2)S4 tetrahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra,  an edgeedge with one Ti(5)S6 octahedra, edges with two equivalent Li(4)S6 octahedra, and edges with three equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(4), one Ti(1), and one Ti(4) atom to form distorted SLi2Ti2 trigonal pyramids that share  a cornercorner with one S(11)Li3Ti2 square pyramid,  a cornercorner with one S(8)Li3Ti2 square pyramid, corners with two equivalent S(2)Li2Ti3 square pyramids,  an edgeedge with one S(5)Li2Ti3 square pyramid,  an edgeedge with one S(11)Li3Ti2 square pyramid, and  an edgeedge with one S(8)Li3Ti2 square pyramid. In the second S site, S(2) is bonded to two equivalent Li(2), one Ti(3), and two equivalent Ti(4) atoms to form SLi2Ti3 square pyramids that share  a cornercorner with one S(5)Li2Ti3 square pyramid, corners with two equivalent S(11)Li3Ti2 square pyramids,  a cornercorner with one S(4)Li2Ti2 tetrahedra, corners with two equivalent S(1)Li2Ti2 trigonal pyramids,  an edgeedge with one S(11)Li3Ti2 square pyramid, edges with two equivalent S(2)Li2Ti3 square pyramids, and edges with two equivalent S(5)Li2Ti3 square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Ti(1), and one Ti(3) atom. In the fourth S site, S(4) is bonded to two equivalent Li(3), one Ti(2), and one Ti(3) atom to form distorted SLi2Ti2 tetrahedra that share  a cornercorner with one S(2)Li2Ti3 square pyramid,  a cornercorner with one S(5)Li2Ti3 square pyramid, and  an edgeedge with one S(4)Li2Ti2 tetrahedra. In the fifth S site, S(5) is bonded to one Li(1), one Li(2), one Ti(3), one Ti(4), and one Ti(5) atom to form SLi2Ti3 square pyramids that share  a cornercorner with one S(2)Li2Ti3 square pyramid, corners with two equivalent S(8)Li3Ti2 square pyramids,  a cornercorner with one S(4)Li2Ti2 tetrahedra,  an edgeedge with one S(8)Li3Ti2 square pyramid, edges with two equivalent S(2)Li2Ti3 square pyramids, edges with two equivalent S(11)Li3Ti2 square pyramids, and  an edgeedge with one S(1)Li2Ti2 trigonal pyramid. In the sixth S site, S(6) is bonded in a trigonal planar geometry to one Li(4), one Ti(1), and one Ti(2) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Ti(2), and one Ti(5) atom. In the eighth S site, S(8) is bonded to one Li(4), two equivalent Li(1), and two equivalent Ti(5) atoms to form SLi3Ti2 square pyramids that share  a cornercorner with one S(11)Li3Ti2 square pyramid, corners with two equivalent S(5)Li2Ti3 square pyramids,  a cornercorner with one S(1)Li2Ti2 trigonal pyramid,  an edgeedge with one S(5)Li2Ti3 square pyramid, edges with two equivalent S(11)Li3Ti2 square pyramids, edges with two equivalent S(8)Li3Ti2 square pyramids, and  an edgeedge with one S(1)Li2Ti2 trigonal pyramid. In the ninth S site, S(9) is bonded in a trigonal planar geometry to one Li(4), one Ti(1), and one Ti(2) atom. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ti(3), and one Ti(4) atom. In the eleventh S site, S(11) is bonded to one Li(1), one Li(2), one Li(4), one Ti(4), and one Ti(5) atom to form SLi3Ti2 square pyramids that share  a cornercorner with one S(8)Li3Ti2 square pyramid, corners with two equivalent S(2)Li2Ti3 square pyramids,  a cornercorner with one S(1)Li2Ti2 trigonal pyramid,  an edgeedge with one S(2)Li2Ti3 square pyramid, edges with two equivalent S(5)Li2Ti3 square pyramids, edges with two equivalent S(8)Li3Ti2 square pyramids, and  an edgeedge with one S(1)Li2Ti2 trigonal pyramid. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ti(3), and one Ti(5) atom. is represented by the CIF card [CIF]
data_Li4Ti5S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.493
_cell_length_b   11.661
_cell_length_c   12.016
_cell_angle_alpha   72.860
_cell_angle_beta   76.556
_cell_angle_gamma   78.381
_symmetry_Int_Tables_number   1
_cell_volume   836.889
_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  0.147  0.407  0.404  1.0
  Li  Li1  1  0.356  0.581  0.111  1.0
  Li  Li2  1  0.274  0.912  0.022  1.0
  Li  Li3  1  0.310  0.767  0.556  1.0
  Li  Li4  1  0.690  0.233  0.444  1.0
  Li  Li5  1  0.726  0.088  0.978  1.0
  Li  Li6  1  0.644  0.419  0.889  1.0
  Li  Li7  1  0.853  0.593  0.596  1.0
  Ti  Ti8  1  0.261  0.092  0.276  1.0
  Ti  Ti9  1  0.192  0.092  0.678  1.0
  Ti  Ti10  1  0.189  0.275  0.923  1.0
  Ti  Ti11  1  0.124  0.592  0.860  1.0
  Ti  Ti12  1  0.421  0.426  0.647  1.0
  Ti  Ti13  1  0.579  0.574  0.353  1.0
  Ti  Ti14  1  0.876  0.408  0.140  1.0
  Ti  Ti15  1  0.811  0.725  0.077  1.0
  Ti  Ti16  1  0.808  0.908  0.322  1.0
  Ti  Ti17  1  0.739  0.908  0.724  1.0
  S  S18  1  0.050  0.265  0.302  1.0
  S  S19  1  0.245  0.420  0.017  1.0
  S  S20  1  0.341  0.102  0.083  1.0
  S  S21  1  0.103  0.103  0.867  1.0
  S  S22  1  0.046  0.430  0.772  1.0
  S  S23  1  0.111  0.918  0.384  1.0
  S  S24  1  0.320  0.264  0.569  1.0
  S  S25  1  0.253  0.571  0.484  1.0
  S  S26  1  0.569  0.080  0.343  1.0
  S  S27  1  0.172  0.731  0.947  1.0
  S  S28  1  0.540  0.418  0.270  1.0
  S  S29  1  0.466  0.731  0.193  1.0
  S  S30  1  0.534  0.269  0.807  1.0
  S  S31  1  0.460  0.582  0.730  1.0
  S  S32  1  0.828  0.269  0.053  1.0
  S  S33  1  0.431  0.920  0.657  1.0
  S  S34  1  0.747  0.429  0.516  1.0
  S  S35  1  0.680  0.736  0.431  1.0
  S  S36  1  0.889  0.082  0.616  1.0
  S  S37  1  0.954  0.570  0.228  1.0
  S  S38  1  0.897  0.897  0.133  1.0
  S  S39  1  0.659  0.898  0.917  1.0
  S  S40  1  0.755  0.580  0.983  1.0
  S  S41  1  0.950  0.735  0.698  1.0
[/CIF]
.
The material structure described by Li4Ti5S12 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(11), one S(5), one S(7), and two equivalent S(8) atoms to form LiS6 octahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Ti(4)S6 octahedra,  a cornercorner with one Ti(5)S6 octahedra,  a cornercorner with one Ti(1)S4 tetrahedra,  a cornercorner with one Ti(2)S4 tetrahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra, edges with two equivalent Li(4)S6 octahedra, and edges with three equivalent Ti(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Li site, Li(2) is bonded to one S(10), one S(11), one S(12), one S(5), and two equivalent S(2) atoms to form LiS6 octahedra that share  a cornercorner with one Li(4)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Ti(4)S6 octahedra,  a cornercorner with one Ti(5)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Ti(5)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with three equivalent Ti(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) is bonded to one S(10), one S(12), two equivalent S(3), and two equivalent S(4) atoms to form LiS6 octahedra that share  a cornercorner with one Ti(4)S6 octahedra,  a cornercorner with one Ti(5)S6 octahedra, corners with two equivalent Ti(1)S4 tetrahedra, corners with two equivalent Ti(2)S4 tetrahedra,  an edgeedge with one Li(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, and edges with three equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the fourth Li site, Li(4) is bonded to one S(1), one S(11), one S(6), one S(7), one S(8), and one S(9) atom to form LiS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra, corners with three equivalent Ti(1)S4 tetrahedra, corners with three equivalent Ti(2)S4 tetrahedra,  an edgeedge with one Ti(4)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, and edges with two equivalent Ti(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(3), one S(6), and one S(9) atom to form TiS4 tetrahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Ti(4)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with three equivalent Li(4)S6 octahedra, and corners with two equivalent Ti(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Ti site, Ti(2) is bonded to one S(4), one S(6), one S(7), and one S(9) atom to form TiS4 tetrahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Ti(3)S6 octahedra,  a cornercorner with one Ti(5)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with three equivalent Li(4)S6 octahedra, and corners with two equivalent Ti(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the third Ti site, Ti(3) is bonded to one S(10), one S(12), one S(2), one S(3), one S(4), and one S(5) atom to form TiS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Ti(1)S4 tetrahedra,  a cornercorner with one Ti(2)S4 tetrahedra,  an edgeedge with one Ti(5)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with two equivalent Ti(4)S6 octahedra, and edges with three equivalent Li(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the fourth Ti site, Ti(4) is bonded to one S(1), one S(10), one S(11), one S(5), and two equivalent S(2) atoms to form TiS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Ti(1)S4 tetrahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(4)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra,  an edgeedge with one Ti(5)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, and edges with three equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the fifth Ti site, Ti(5) is bonded to one S(11), one S(12), one S(5), one S(7), and two equivalent S(8) atoms to form TiS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Ti(2)S4 tetrahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Ti(3)S6 octahedra,  an edgeedge with one Ti(4)S6 octahedra,  an edgeedge with one Ti(5)S6 octahedra, edges with two equivalent Li(4)S6 octahedra, and edges with three equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(4), one Ti(1), and one Ti(4) atom to form distorted SLi2Ti2 trigonal pyramids that share  a cornercorner with one S(11)Li3Ti2 square pyramid,  a cornercorner with one S(8)Li3Ti2 square pyramid, corners with two equivalent S(2)Li2Ti3 square pyramids,  an edgeedge with one S(5)Li2Ti3 square pyramid,  an edgeedge with one S(11)Li3Ti2 square pyramid, and  an edgeedge with one S(8)Li3Ti2 square pyramid. In the second S site, S(2) is bonded to two equivalent Li(2), one Ti(3), and two equivalent Ti(4) atoms to form SLi2Ti3 square pyramids that share  a cornercorner with one S(5)Li2Ti3 square pyramid, corners with two equivalent S(11)Li3Ti2 square pyramids,  a cornercorner with one S(4)Li2Ti2 tetrahedra, corners with two equivalent S(1)Li2Ti2 trigonal pyramids,  an edgeedge with one S(11)Li3Ti2 square pyramid, edges with two equivalent S(2)Li2Ti3 square pyramids, and edges with two equivalent S(5)Li2Ti3 square pyramids. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Ti(1), and one Ti(3) atom. In the fourth S site, S(4) is bonded to two equivalent Li(3), one Ti(2), and one Ti(3) atom to form distorted SLi2Ti2 tetrahedra that share  a cornercorner with one S(2)Li2Ti3 square pyramid,  a cornercorner with one S(5)Li2Ti3 square pyramid, and  an edgeedge with one S(4)Li2Ti2 tetrahedra. In the fifth S site, S(5) is bonded to one Li(1), one Li(2), one Ti(3), one Ti(4), and one Ti(5) atom to form SLi2Ti3 square pyramids that share  a cornercorner with one S(2)Li2Ti3 square pyramid, corners with two equivalent S(8)Li3Ti2 square pyramids,  a cornercorner with one S(4)Li2Ti2 tetrahedra,  an edgeedge with one S(8)Li3Ti2 square pyramid, edges with two equivalent S(2)Li2Ti3 square pyramids, edges with two equivalent S(11)Li3Ti2 square pyramids, and  an edgeedge with one S(1)Li2Ti2 trigonal pyramid. In the sixth S site, S(6) is bonded in a trigonal planar geometry to one Li(4), one Ti(1), and one Ti(2) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Ti(2), and one Ti(5) atom. In the eighth S site, S(8) is bonded to one Li(4), two equivalent Li(1), and two equivalent Ti(5) atoms to form SLi3Ti2 square pyramids that share  a cornercorner with one S(11)Li3Ti2 square pyramid, corners with two equivalent S(5)Li2Ti3 square pyramids,  a cornercorner with one S(1)Li2Ti2 trigonal pyramid,  an edgeedge with one S(5)Li2Ti3 square pyramid, edges with two equivalent S(11)Li3Ti2 square pyramids, edges with two equivalent S(8)Li3Ti2 square pyramids, and  an edgeedge with one S(1)Li2Ti2 trigonal pyramid. In the ninth S site, S(9) is bonded in a trigonal planar geometry to one Li(4), one Ti(1), and one Ti(2) atom. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ti(3), and one Ti(4) atom. In the eleventh S site, S(11) is bonded to one Li(1), one Li(2), one Li(4), one Ti(4), and one Ti(5) atom to form SLi3Ti2 square pyramids that share  a cornercorner with one S(8)Li3Ti2 square pyramid, corners with two equivalent S(2)Li2Ti3 square pyramids,  a cornercorner with one S(1)Li2Ti2 trigonal pyramid,  an edgeedge with one S(2)Li2Ti3 square pyramid, edges with two equivalent S(5)Li2Ti3 square pyramids, edges with two equivalent S(8)Li3Ti2 square pyramids, and  an edgeedge with one S(1)Li2Ti2 trigonal pyramid. In the twelfth S site, S(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Ti(3), and one Ti(5) atom. is represented by the CIF card [CIF]
data_Li4Ti5S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.493
_cell_length_b   11.661
_cell_length_c   12.016
_cell_angle_alpha   72.860
_cell_angle_beta   76.556
_cell_angle_gamma   78.381
_symmetry_Int_Tables_number   1
_cell_volume   836.889
_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  0.147  0.407  0.404  1.0
  Li  Li1  1  0.356  0.581  0.111  1.0
  Li  Li2  1  0.274  0.912  0.022  1.0
  Li  Li3  1  0.310  0.767  0.556  1.0
  Li  Li4  1  0.690  0.233  0.444  1.0
  Li  Li5  1  0.726  0.088  0.978  1.0
  Li  Li6  1  0.644  0.419  0.889  1.0
  Li  Li7  1  0.853  0.593  0.596  1.0
  Ti  Ti8  1  0.261  0.092  0.276  1.0
  Ti  Ti9  1  0.192  0.092  0.678  1.0
  Ti  Ti10  1  0.189  0.275  0.923  1.0
  Ti  Ti11  1  0.124  0.592  0.860  1.0
  Ti  Ti12  1  0.421  0.426  0.647  1.0
  Ti  Ti13  1  0.579  0.574  0.353  1.0
  Ti  Ti14  1  0.876  0.408  0.140  1.0
  Ti  Ti15  1  0.811  0.725  0.077  1.0
  Ti  Ti16  1  0.808  0.908  0.322  1.0
  Ti  Ti17  1  0.739  0.908  0.724  1.0
  S  S18  1  0.050  0.265  0.302  1.0
  S  S19  1  0.245  0.420  0.017  1.0
  S  S20  1  0.341  0.102  0.083  1.0
  S  S21  1  0.103  0.103  0.867  1.0
  S  S22  1  0.046  0.430  0.772  1.0
  S  S23  1  0.111  0.918  0.384  1.0
  S  S24  1  0.320  0.264  0.569  1.0
  S  S25  1  0.253  0.571  0.484  1.0
  S  S26  1  0.569  0.080  0.343  1.0
  S  S27  1  0.172  0.731  0.947  1.0
  S  S28  1  0.540  0.418  0.270  1.0
  S  S29  1  0.466  0.731  0.193  1.0
  S  S30  1  0.534  0.269  0.807  1.0
  S  S31  1  0.460  0.582  0.730  1.0
  S  S32  1  0.828  0.269  0.053  1.0
  S  S33  1  0.431  0.920  0.657  1.0
  S  S34  1  0.747  0.429  0.516  1.0
  S  S35  1  0.680  0.736  0.431  1.0
  S  S36  1  0.889  0.082  0.616  1.0
  S  S37  1  0.954  0.570  0.228  1.0
  S  S38  1  0.897  0.897  0.133  1.0
  S  S39  1  0.659  0.898  0.917  1.0
  S  S40  1  0.755  0.580  0.983  1.0
  S  S41  1  0.950  0.735  0.698  1.0
[/CIF]
.