The structure described by Li9(NbS2)14 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(14), one S(3), one S(5), one S(8), and two equivalent S(1) atoms to form LiS6 octahedra that share  a cornercorner with one Nb(2)S6 pentagonal pyramid,  a cornercorner with one Nb(4)S6 pentagonal pyramid,  a cornercorner with one Nb(5)S6 pentagonal pyramid,  a cornercorner with one Nb(6)S6 pentagonal pyramid, corners with two equivalent Nb(3)S6 pentagonal pyramids, corners with two equivalent Nb(7)S6 pentagonal pyramids, corners with four equivalent Nb(1)S6 pentagonal pyramids,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(4)S6 octahedra,  a faceface with one Nb(2)S6 pentagonal pyramid, and  a faceface with one Nb(4)S6 pentagonal pyramid. In the second Li site, Li(2) is bonded to one S(10), one S(2), one S(6), one S(9), and two equivalent S(4) atoms to form LiS6 octahedra that share  a cornercorner with one Nb(1)S6 pentagonal pyramid,  a cornercorner with one Nb(3)S6 pentagonal pyramid,  a cornercorner with one Nb(6)S6 pentagonal pyramid,  a cornercorner with one Nb(7)S6 pentagonal pyramid, corners with two equivalent Nb(4)S6 pentagonal pyramids, corners with two equivalent Nb(5)S6 pentagonal pyramids, corners with four equivalent Nb(2)S6 pentagonal pyramids,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(5)S6 octahedra, edges with two equivalent Li(3)S6 octahedra,  a faceface with one Nb(1)S6 pentagonal pyramid, and  a faceface with one Nb(3)S6 pentagonal pyramid. In the third Li site, Li(3) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(6) atoms to form LiS6 octahedra that share corners with two equivalent Nb(4)S6 pentagonal pyramids, corners with two equivalent Nb(5)S6 pentagonal pyramids, corners with four equivalent Nb(1)S6 pentagonal pyramids, corners with four equivalent Nb(3)S6 pentagonal pyramids, edges with four equivalent Li(2)S6 octahedra, and faces with two equivalent Nb(2)S6 pentagonal pyramids. In the fourth Li site, Li(4) is bonded to one S(14), one S(5), two equivalent S(11), and two equivalent S(7) atoms to form LiS6 octahedra that share  a cornercorner with one Nb(2)S6 pentagonal pyramid,  a cornercorner with one Nb(4)S6 pentagonal pyramid, corners with two equivalent Nb(5)S6 pentagonal pyramids, corners with two equivalent Nb(6)S6 pentagonal pyramids, corners with three equivalent Nb(3)S6 pentagonal pyramids, corners with three equivalent Nb(7)S6 pentagonal pyramids,  an edgeedge with one Li(1)S6 octahedra, edges with two equivalent Li(4)S6 octahedra,  a faceface with one Nb(5)S6 pentagonal pyramid, and  a faceface with one Nb(6)S6 pentagonal pyramid. In the fifth Li site, Li(5) is bonded to one S(10), one S(9), two equivalent S(12), and two equivalent S(13) atoms to form LiS6 octahedra that share  a cornercorner with one Nb(1)S6 pentagonal pyramid,  a cornercorner with one Nb(3)S6 pentagonal pyramid, corners with two equivalent Nb(6)S6 pentagonal pyramids, corners with two equivalent Nb(7)S6 pentagonal pyramids, corners with three equivalent Nb(4)S6 pentagonal pyramids, corners with three equivalent Nb(5)S6 pentagonal pyramids,  an edgeedge with one Li(2)S6 octahedra, edges with two equivalent Li(5)S6 octahedra,  a faceface with one Nb(6)S6 pentagonal pyramid, and  a faceface with one Nb(7)S6 pentagonal pyramid. There are seven inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), and one S(8) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(5)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with four equivalent Li(1)S6 octahedra,  an edgeedge with one Nb(3)S6 pentagonal pyramid,  an edgeedge with one Nb(7)S6 pentagonal pyramid, edges with two equivalent Nb(2)S6 pentagonal pyramids, edges with two equivalent Nb(4)S6 pentagonal pyramids, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the second Nb site, Nb(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(4)S6 octahedra, corners with four equivalent Li(2)S6 octahedra,  an edgeedge with one Nb(4)S6 pentagonal pyramid,  an edgeedge with one Nb(5)S6 pentagonal pyramid, edges with two equivalent Nb(1)S6 pentagonal pyramids, edges with two equivalent Nb(3)S6 pentagonal pyramids,  a faceface with one Li(1)S6 octahedra, and  a faceface with one Li(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. In the third Nb site, Nb(3) is bonded to one S(3), one S(4), one S(5), one S(6), one S(7), and one S(9) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(5)S6 octahedra, corners with two equivalent Li(1)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with three equivalent Li(4)S6 octahedra,  an edgeedge with one Nb(1)S6 pentagonal pyramid,  an edgeedge with one Nb(6)S6 pentagonal pyramid, edges with two equivalent Nb(2)S6 pentagonal pyramids, edges with two equivalent Nb(5)S6 pentagonal pyramids, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the fourth Nb site, Nb(4) is bonded to one S(1), one S(10), one S(13), one S(14), one S(2), and one S(8) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Li(4)S6 octahedra, corners with two equivalent Li(2)S6 octahedra, corners with three equivalent Li(5)S6 octahedra,  an edgeedge with one Nb(2)S6 pentagonal pyramid,  an edgeedge with one Nb(6)S6 pentagonal pyramid, edges with two equivalent Nb(1)S6 pentagonal pyramids, edges with two equivalent Nb(7)S6 pentagonal pyramids, and  a faceface with one Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the fifth Nb site, Nb(5) is bonded to one S(11), one S(12), one S(5), one S(6), one S(7), and one S(9) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra, corners with two equivalent Li(2)S6 octahedra, corners with two equivalent Li(4)S6 octahedra, corners with three equivalent Li(5)S6 octahedra,  an edgeedge with one Nb(2)S6 pentagonal pyramid,  an edgeedge with one Nb(7)S6 pentagonal pyramid, edges with two equivalent Nb(3)S6 pentagonal pyramids, edges with two equivalent Nb(6)S6 pentagonal pyramids, and  a faceface with one Li(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the sixth Nb site, Nb(6) is bonded to one S(11), one S(12), one S(13), one S(14), one S(7), and one S(9) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra, corners with two equivalent Li(4)S6 octahedra, corners with two equivalent Li(5)S6 octahedra,  an edgeedge with one Nb(3)S6 pentagonal pyramid,  an edgeedge with one Nb(4)S6 pentagonal pyramid, edges with two equivalent Nb(5)S6 pentagonal pyramids, edges with two equivalent Nb(7)S6 pentagonal pyramids,  a faceface with one Li(4)S6 octahedra, and  a faceface with one Li(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the seventh Nb site, Nb(7) is bonded to one S(10), one S(11), one S(12), one S(13), one S(14), and one S(8) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(2)S6 octahedra, corners with two equivalent Li(1)S6 octahedra, corners with two equivalent Li(5)S6 octahedra, corners with three equivalent Li(4)S6 octahedra,  an edgeedge with one Nb(1)S6 pentagonal pyramid,  an edgeedge with one Nb(5)S6 pentagonal pyramid, edges with two equivalent Nb(4)S6 pentagonal pyramids, edges with two equivalent Nb(6)S6 pentagonal pyramids, and  a faceface with one Li(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are fourteen inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), one Nb(1), one Nb(2), and one Nb(4) atom to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent S(4)Li3Nb3 pentagonal pyramids,  a cornercorner with one S(13)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(14)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(5)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(6)Li2Nb3 trigonal bipyramid, corners with two equivalent S(10)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(1)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(14)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(5)Li2Nb3 trigonal bipyramid, and  a faceface with one S(2)Li2Nb3 trigonal bipyramid. In the second S site, S(2) is bonded to one Li(2), one Li(3), one Nb(1), one Nb(2), and one Nb(4) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(10)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(13)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(14)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(2)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(5)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(9)Li2Nb3 trigonal bipyramid, corners with two equivalent S(6)Li2Nb3 trigonal bipyramids, edges with three equivalent S(4)Li3Nb3 pentagonal pyramids,  an edgeedge with one S(10)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(6)Li2Nb3 trigonal bipyramid, and  a faceface with one S(1)Li2Nb3 trigonal bipyramid. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Nb(3) atom. In the fourth S site, S(4) is bonded to one Li(3), two equivalent Li(2), one Nb(1), one Nb(2), and one Nb(3) atom to form distorted SLi3Nb3 pentagonal pyramids that share  a cornercorner with one S(4)Li3Nb3 pentagonal pyramid,  a cornercorner with one S(10)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(7)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(9)Li2Nb3 trigonal bipyramid, corners with two equivalent S(1)Li2Nb3 trigonal bipyramids, corners with two equivalent S(5)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(4)Li3Nb3 pentagonal pyramid,  an edgeedge with one S(10)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(9)Li2Nb3 trigonal bipyramid, edges with three equivalent S(2)Li2Nb3 trigonal bipyramids, and edges with three equivalent S(6)Li2Nb3 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Li(1), one Li(4), one Nb(2), one Nb(3), and one Nb(5) atom to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent S(4)Li3Nb3 pentagonal pyramids,  a cornercorner with one S(1)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(11)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(12)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(2)Li2Nb3 trigonal bipyramid, corners with two equivalent S(7)Li2Nb3 trigonal bipyramids, corners with two equivalent S(9)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(1)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(11)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(14)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(7)Li2Nb3 trigonal bipyramid, and  a faceface with one S(6)Li2Nb3 trigonal bipyramid. In the sixth S site, S(6) is bonded to one Li(2), one Li(3), one Nb(2), one Nb(3), and one Nb(5) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(1)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(10)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(11)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(12)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(6)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(9)Li2Nb3 trigonal bipyramid, corners with two equivalent S(2)Li2Nb3 trigonal bipyramids, corners with two equivalent S(7)Li2Nb3 trigonal bipyramids, edges with three equivalent S(4)Li3Nb3 pentagonal pyramids,  an edgeedge with one S(2)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(9)Li2Nb3 trigonal bipyramid, and  a faceface with one S(5)Li2Nb3 trigonal bipyramid. In the seventh S site, S(7) is bonded to two equivalent Li(4), one Nb(3), one Nb(5), and one Nb(6) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(4)Li3Nb3 pentagonal pyramid,  a cornercorner with one S(13)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(14)Li2Nb3 trigonal bipyramid, corners with two equivalent S(11)Li2Nb3 trigonal bipyramids, corners with two equivalent S(12)Li2Nb3 trigonal bipyramids, corners with two equivalent S(5)Li2Nb3 trigonal bipyramids, corners with two equivalent S(6)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(14)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(5)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(7)Li2Nb3 trigonal bipyramid, edges with two equivalent S(11)Li2Nb3 trigonal bipyramids, and  a faceface with one S(9)Li2Nb3 trigonal bipyramid. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(4), and one Nb(7) atom. In the ninth S site, S(9) is bonded to one Li(2), one Li(5), one Nb(3), one Nb(5), and one Nb(6) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(4)Li3Nb3 pentagonal pyramid,  a cornercorner with one S(13)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(14)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(2)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(6)Li2Nb3 trigonal bipyramid, corners with two equivalent S(11)Li2Nb3 trigonal bipyramids, corners with two equivalent S(12)Li2Nb3 trigonal bipyramids, corners with two equivalent S(5)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(4)Li3Nb3 pentagonal pyramid,  an edgeedge with one S(10)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(12)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(13)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(6)Li2Nb3 trigonal bipyramid, and  a faceface with one S(7)Li2Nb3 trigonal bipyramid. In the tenth S site, S(10) is bonded to one Li(2), one Li(5), one Nb(1), one Nb(4), and one Nb(7) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(4)Li3Nb3 pentagonal pyramid,  a cornercorner with one S(11)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(12)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(2)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(6)Li2Nb3 trigonal bipyramid, corners with two equivalent S(1)Li2Nb3 trigonal bipyramids, corners with two equivalent S(13)Li2Nb3 trigonal bipyramids, corners with two equivalent S(14)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(4)Li3Nb3 pentagonal pyramid,  an edgeedge with one S(12)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(13)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(2)Li2Nb3 trigonal bipyramid, and  an edgeedge with one S(9)Li2Nb3 trigonal bipyramid. In the eleventh S site, S(11) is bonded to two equivalent Li(4), one Nb(5), one Nb(6), and one Nb(7) atom to form a mixture of distorted edge, face, and corner-sharing SLi2Nb3 trigonal bipyramids. In the twelfth S site, S(12) is bonded to two equivalent Li(5), one Nb(5), one Nb(6), and one Nb(7) atom to form a mixture of distorted edge, face, and corner-sharing SLi2Nb3 trigonal bipyramids. In the thirteenth S site, S(13) is bonded to two equivalent Li(5), one Nb(4), one Nb(6), and one Nb(7) atom to form a mixture of distorted edge, face, and corner-sharing SLi2Nb3 trigonal bipyramids. In the fourteenth S site, S(14) is bonded to one Li(1), one Li(4), one Nb(4), one Nb(6), and one Nb(7) atom to form a mixture of distorted edge, face, and corner-sharing SLi2Nb3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Li9(NbS2)14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.844
_cell_length_b   12.178
_cell_length_c   13.332
_cell_angle_alpha   104.227
_cell_angle_beta   90.026
_cell_angle_gamma   103.874
_symmetry_Int_Tables_number   1
_cell_volume   891.203
_cell_formula_units_Z   1
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  0.570  0.642  1.000  1.0
  Li  Li1  1  0.075  0.648  0.500  1.0
  Li  Li2  1  0.430  0.358  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.925  0.352  0.500  1.0
  Li  Li5  1  0.287  0.072  0.000  1.0
  Li  Li6  1  0.713  0.928  1.000  1.0
  Li  Li7  1  0.785  0.070  0.500  1.0
  Li  Li8  1  0.215  0.930  0.500  1.0
  Nb  Nb9  1  0.034  0.571  0.249  1.0
  Nb  Nb10  1  0.536  0.572  0.750  1.0
  Nb  Nb11  1  0.464  0.428  0.250  1.0
  Nb  Nb12  1  0.892  0.286  0.249  1.0
  Nb  Nb13  1  0.966  0.429  0.751  1.0
  Nb  Nb14  1  0.390  0.286  0.749  1.0
  Nb  Nb15  1  0.321  0.143  0.251  1.0
  Nb  Nb16  1  0.750  1.000  0.250  1.0
  Nb  Nb17  1  0.823  0.144  0.751  1.0
  Nb  Nb18  1  0.250  0.000  0.750  1.0
  Nb  Nb19  1  0.177  0.856  0.249  1.0
  Nb  Nb20  1  0.610  0.714  0.251  1.0
  Nb  Nb21  1  0.679  0.857  0.749  1.0
  Nb  Nb22  1  0.108  0.714  0.751  1.0
  S  S23  1  0.351  0.537  0.129  1.0
  S  S24  1  0.386  0.606  0.371  1.0
  S  S25  1  0.781  0.394  0.129  1.0
  S  S26  1  0.816  0.463  0.372  1.0
  S  S27  1  0.184  0.537  0.628  1.0
  S  S28  1  0.219  0.606  0.871  1.0
  S  S29  1  0.208  0.251  0.129  1.0
  S  S30  1  0.243  0.320  0.371  1.0
  S  S31  1  0.649  0.463  0.871  1.0
  S  S32  1  0.614  0.394  0.629  1.0
  S  S33  1  0.637  0.109  0.129  1.0
  S  S34  1  0.077  0.320  0.871  1.0
  S  S35  1  0.671  0.177  0.371  1.0
  S  S36  1  0.042  0.251  0.629  1.0
  S  S37  1  0.066  0.965  0.129  1.0
  S  S38  1  0.101  0.035  0.371  1.0
  S  S39  1  0.471  0.109  0.629  1.0
  S  S40  1  0.506  0.178  0.871  1.0
  S  S41  1  0.494  0.822  0.129  1.0
  S  S42  1  0.934  0.035  0.871  1.0
  S  S43  1  0.899  0.965  0.629  1.0
  S  S44  1  0.529  0.891  0.371  1.0
  S  S45  1  0.923  0.680  0.129  1.0
  S  S46  1  0.958  0.749  0.371  1.0
  S  S47  1  0.329  0.823  0.629  1.0
  S  S48  1  0.363  0.891  0.871  1.0
  S  S49  1  0.757  0.680  0.629  1.0
  S  S50  1  0.792  0.749  0.871  1.0
[/CIF]
.
The structure described by Li9(NbS2)14 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(14), one S(3), one S(5), one S(8), and two equivalent S(1) atoms to form LiS6 octahedra that share  a cornercorner with one Nb(2)S6 pentagonal pyramid,  a cornercorner with one Nb(4)S6 pentagonal pyramid,  a cornercorner with one Nb(5)S6 pentagonal pyramid,  a cornercorner with one Nb(6)S6 pentagonal pyramid, corners with two equivalent Nb(3)S6 pentagonal pyramids, corners with two equivalent Nb(7)S6 pentagonal pyramids, corners with four equivalent Nb(1)S6 pentagonal pyramids,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(4)S6 octahedra,  a faceface with one Nb(2)S6 pentagonal pyramid, and  a faceface with one Nb(4)S6 pentagonal pyramid. In the second Li site, Li(2) is bonded to one S(10), one S(2), one S(6), one S(9), and two equivalent S(4) atoms to form LiS6 octahedra that share  a cornercorner with one Nb(1)S6 pentagonal pyramid,  a cornercorner with one Nb(3)S6 pentagonal pyramid,  a cornercorner with one Nb(6)S6 pentagonal pyramid,  a cornercorner with one Nb(7)S6 pentagonal pyramid, corners with two equivalent Nb(4)S6 pentagonal pyramids, corners with two equivalent Nb(5)S6 pentagonal pyramids, corners with four equivalent Nb(2)S6 pentagonal pyramids,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(5)S6 octahedra, edges with two equivalent Li(3)S6 octahedra,  a faceface with one Nb(1)S6 pentagonal pyramid, and  a faceface with one Nb(3)S6 pentagonal pyramid. In the third Li site, Li(3) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(6) atoms to form LiS6 octahedra that share corners with two equivalent Nb(4)S6 pentagonal pyramids, corners with two equivalent Nb(5)S6 pentagonal pyramids, corners with four equivalent Nb(1)S6 pentagonal pyramids, corners with four equivalent Nb(3)S6 pentagonal pyramids, edges with four equivalent Li(2)S6 octahedra, and faces with two equivalent Nb(2)S6 pentagonal pyramids. In the fourth Li site, Li(4) is bonded to one S(14), one S(5), two equivalent S(11), and two equivalent S(7) atoms to form LiS6 octahedra that share  a cornercorner with one Nb(2)S6 pentagonal pyramid,  a cornercorner with one Nb(4)S6 pentagonal pyramid, corners with two equivalent Nb(5)S6 pentagonal pyramids, corners with two equivalent Nb(6)S6 pentagonal pyramids, corners with three equivalent Nb(3)S6 pentagonal pyramids, corners with three equivalent Nb(7)S6 pentagonal pyramids,  an edgeedge with one Li(1)S6 octahedra, edges with two equivalent Li(4)S6 octahedra,  a faceface with one Nb(5)S6 pentagonal pyramid, and  a faceface with one Nb(6)S6 pentagonal pyramid. In the fifth Li site, Li(5) is bonded to one S(10), one S(9), two equivalent S(12), and two equivalent S(13) atoms to form LiS6 octahedra that share  a cornercorner with one Nb(1)S6 pentagonal pyramid,  a cornercorner with one Nb(3)S6 pentagonal pyramid, corners with two equivalent Nb(6)S6 pentagonal pyramids, corners with two equivalent Nb(7)S6 pentagonal pyramids, corners with three equivalent Nb(4)S6 pentagonal pyramids, corners with three equivalent Nb(5)S6 pentagonal pyramids,  an edgeedge with one Li(2)S6 octahedra, edges with two equivalent Li(5)S6 octahedra,  a faceface with one Nb(6)S6 pentagonal pyramid, and  a faceface with one Nb(7)S6 pentagonal pyramid. There are seven inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), and one S(8) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(5)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with four equivalent Li(1)S6 octahedra,  an edgeedge with one Nb(3)S6 pentagonal pyramid,  an edgeedge with one Nb(7)S6 pentagonal pyramid, edges with two equivalent Nb(2)S6 pentagonal pyramids, edges with two equivalent Nb(4)S6 pentagonal pyramids, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the second Nb site, Nb(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(4)S6 octahedra, corners with four equivalent Li(2)S6 octahedra,  an edgeedge with one Nb(4)S6 pentagonal pyramid,  an edgeedge with one Nb(5)S6 pentagonal pyramid, edges with two equivalent Nb(1)S6 pentagonal pyramids, edges with two equivalent Nb(3)S6 pentagonal pyramids,  a faceface with one Li(1)S6 octahedra, and  a faceface with one Li(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. In the third Nb site, Nb(3) is bonded to one S(3), one S(4), one S(5), one S(6), one S(7), and one S(9) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(5)S6 octahedra, corners with two equivalent Li(1)S6 octahedra, corners with two equivalent Li(3)S6 octahedra, corners with three equivalent Li(4)S6 octahedra,  an edgeedge with one Nb(1)S6 pentagonal pyramid,  an edgeedge with one Nb(6)S6 pentagonal pyramid, edges with two equivalent Nb(2)S6 pentagonal pyramids, edges with two equivalent Nb(5)S6 pentagonal pyramids, and  a faceface with one Li(2)S6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the fourth Nb site, Nb(4) is bonded to one S(1), one S(10), one S(13), one S(14), one S(2), and one S(8) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Li(4)S6 octahedra, corners with two equivalent Li(2)S6 octahedra, corners with three equivalent Li(5)S6 octahedra,  an edgeedge with one Nb(2)S6 pentagonal pyramid,  an edgeedge with one Nb(6)S6 pentagonal pyramid, edges with two equivalent Nb(1)S6 pentagonal pyramids, edges with two equivalent Nb(7)S6 pentagonal pyramids, and  a faceface with one Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the fifth Nb site, Nb(5) is bonded to one S(11), one S(12), one S(5), one S(6), one S(7), and one S(9) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra, corners with two equivalent Li(2)S6 octahedra, corners with two equivalent Li(4)S6 octahedra, corners with three equivalent Li(5)S6 octahedra,  an edgeedge with one Nb(2)S6 pentagonal pyramid,  an edgeedge with one Nb(7)S6 pentagonal pyramid, edges with two equivalent Nb(3)S6 pentagonal pyramids, edges with two equivalent Nb(6)S6 pentagonal pyramids, and  a faceface with one Li(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the sixth Nb site, Nb(6) is bonded to one S(11), one S(12), one S(13), one S(14), one S(7), and one S(9) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra, corners with two equivalent Li(4)S6 octahedra, corners with two equivalent Li(5)S6 octahedra,  an edgeedge with one Nb(3)S6 pentagonal pyramid,  an edgeedge with one Nb(4)S6 pentagonal pyramid, edges with two equivalent Nb(5)S6 pentagonal pyramids, edges with two equivalent Nb(7)S6 pentagonal pyramids,  a faceface with one Li(4)S6 octahedra, and  a faceface with one Li(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the seventh Nb site, Nb(7) is bonded to one S(10), one S(11), one S(12), one S(13), one S(14), and one S(8) atom to form distorted NbS6 pentagonal pyramids that share  a cornercorner with one Li(2)S6 octahedra, corners with two equivalent Li(1)S6 octahedra, corners with two equivalent Li(5)S6 octahedra, corners with three equivalent Li(4)S6 octahedra,  an edgeedge with one Nb(1)S6 pentagonal pyramid,  an edgeedge with one Nb(5)S6 pentagonal pyramid, edges with two equivalent Nb(4)S6 pentagonal pyramids, edges with two equivalent Nb(6)S6 pentagonal pyramids, and  a faceface with one Li(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are fourteen inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), one Nb(1), one Nb(2), and one Nb(4) atom to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent S(4)Li3Nb3 pentagonal pyramids,  a cornercorner with one S(13)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(14)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(5)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(6)Li2Nb3 trigonal bipyramid, corners with two equivalent S(10)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(1)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(14)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(5)Li2Nb3 trigonal bipyramid, and  a faceface with one S(2)Li2Nb3 trigonal bipyramid. In the second S site, S(2) is bonded to one Li(2), one Li(3), one Nb(1), one Nb(2), and one Nb(4) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(10)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(13)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(14)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(2)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(5)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(9)Li2Nb3 trigonal bipyramid, corners with two equivalent S(6)Li2Nb3 trigonal bipyramids, edges with three equivalent S(4)Li3Nb3 pentagonal pyramids,  an edgeedge with one S(10)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(6)Li2Nb3 trigonal bipyramid, and  a faceface with one S(1)Li2Nb3 trigonal bipyramid. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(2), and one Nb(3) atom. In the fourth S site, S(4) is bonded to one Li(3), two equivalent Li(2), one Nb(1), one Nb(2), and one Nb(3) atom to form distorted SLi3Nb3 pentagonal pyramids that share  a cornercorner with one S(4)Li3Nb3 pentagonal pyramid,  a cornercorner with one S(10)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(7)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(9)Li2Nb3 trigonal bipyramid, corners with two equivalent S(1)Li2Nb3 trigonal bipyramids, corners with two equivalent S(5)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(4)Li3Nb3 pentagonal pyramid,  an edgeedge with one S(10)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(9)Li2Nb3 trigonal bipyramid, edges with three equivalent S(2)Li2Nb3 trigonal bipyramids, and edges with three equivalent S(6)Li2Nb3 trigonal bipyramids. In the fifth S site, S(5) is bonded to one Li(1), one Li(4), one Nb(2), one Nb(3), and one Nb(5) atom to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent S(4)Li3Nb3 pentagonal pyramids,  a cornercorner with one S(1)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(11)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(12)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(2)Li2Nb3 trigonal bipyramid, corners with two equivalent S(7)Li2Nb3 trigonal bipyramids, corners with two equivalent S(9)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(1)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(11)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(14)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(7)Li2Nb3 trigonal bipyramid, and  a faceface with one S(6)Li2Nb3 trigonal bipyramid. In the sixth S site, S(6) is bonded to one Li(2), one Li(3), one Nb(2), one Nb(3), and one Nb(5) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(1)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(10)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(11)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(12)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(6)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(9)Li2Nb3 trigonal bipyramid, corners with two equivalent S(2)Li2Nb3 trigonal bipyramids, corners with two equivalent S(7)Li2Nb3 trigonal bipyramids, edges with three equivalent S(4)Li3Nb3 pentagonal pyramids,  an edgeedge with one S(2)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(9)Li2Nb3 trigonal bipyramid, and  a faceface with one S(5)Li2Nb3 trigonal bipyramid. In the seventh S site, S(7) is bonded to two equivalent Li(4), one Nb(3), one Nb(5), and one Nb(6) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(4)Li3Nb3 pentagonal pyramid,  a cornercorner with one S(13)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(14)Li2Nb3 trigonal bipyramid, corners with two equivalent S(11)Li2Nb3 trigonal bipyramids, corners with two equivalent S(12)Li2Nb3 trigonal bipyramids, corners with two equivalent S(5)Li2Nb3 trigonal bipyramids, corners with two equivalent S(6)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(14)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(5)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(7)Li2Nb3 trigonal bipyramid, edges with two equivalent S(11)Li2Nb3 trigonal bipyramids, and  a faceface with one S(9)Li2Nb3 trigonal bipyramid. In the eighth S site, S(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Nb(4), and one Nb(7) atom. In the ninth S site, S(9) is bonded to one Li(2), one Li(5), one Nb(3), one Nb(5), and one Nb(6) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(4)Li3Nb3 pentagonal pyramid,  a cornercorner with one S(13)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(14)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(2)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(6)Li2Nb3 trigonal bipyramid, corners with two equivalent S(11)Li2Nb3 trigonal bipyramids, corners with two equivalent S(12)Li2Nb3 trigonal bipyramids, corners with two equivalent S(5)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(4)Li3Nb3 pentagonal pyramid,  an edgeedge with one S(10)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(12)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(13)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(6)Li2Nb3 trigonal bipyramid, and  a faceface with one S(7)Li2Nb3 trigonal bipyramid. In the tenth S site, S(10) is bonded to one Li(2), one Li(5), one Nb(1), one Nb(4), and one Nb(7) atom to form distorted SLi2Nb3 trigonal bipyramids that share  a cornercorner with one S(4)Li3Nb3 pentagonal pyramid,  a cornercorner with one S(11)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(12)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(2)Li2Nb3 trigonal bipyramid,  a cornercorner with one S(6)Li2Nb3 trigonal bipyramid, corners with two equivalent S(1)Li2Nb3 trigonal bipyramids, corners with two equivalent S(13)Li2Nb3 trigonal bipyramids, corners with two equivalent S(14)Li2Nb3 trigonal bipyramids,  an edgeedge with one S(4)Li3Nb3 pentagonal pyramid,  an edgeedge with one S(12)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(13)Li2Nb3 trigonal bipyramid,  an edgeedge with one S(2)Li2Nb3 trigonal bipyramid, and  an edgeedge with one S(9)Li2Nb3 trigonal bipyramid. In the eleventh S site, S(11) is bonded to two equivalent Li(4), one Nb(5), one Nb(6), and one Nb(7) atom to form a mixture of distorted edge, face, and corner-sharing SLi2Nb3 trigonal bipyramids. In the twelfth S site, S(12) is bonded to two equivalent Li(5), one Nb(5), one Nb(6), and one Nb(7) atom to form a mixture of distorted edge, face, and corner-sharing SLi2Nb3 trigonal bipyramids. In the thirteenth S site, S(13) is bonded to two equivalent Li(5), one Nb(4), one Nb(6), and one Nb(7) atom to form a mixture of distorted edge, face, and corner-sharing SLi2Nb3 trigonal bipyramids. In the fourteenth S site, S(14) is bonded to one Li(1), one Li(4), one Nb(4), one Nb(6), and one Nb(7) atom to form a mixture of distorted edge, face, and corner-sharing SLi2Nb3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Li9(NbS2)14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.844
_cell_length_b   12.178
_cell_length_c   13.332
_cell_angle_alpha   104.227
_cell_angle_beta   90.026
_cell_angle_gamma   103.874
_symmetry_Int_Tables_number   1
_cell_volume   891.203
_cell_formula_units_Z   1
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  0.570  0.642  1.000  1.0
  Li  Li1  1  0.075  0.648  0.500  1.0
  Li  Li2  1  0.430  0.358  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.925  0.352  0.500  1.0
  Li  Li5  1  0.287  0.072  0.000  1.0
  Li  Li6  1  0.713  0.928  1.000  1.0
  Li  Li7  1  0.785  0.070  0.500  1.0
  Li  Li8  1  0.215  0.930  0.500  1.0
  Nb  Nb9  1  0.034  0.571  0.249  1.0
  Nb  Nb10  1  0.536  0.572  0.750  1.0
  Nb  Nb11  1  0.464  0.428  0.250  1.0
  Nb  Nb12  1  0.892  0.286  0.249  1.0
  Nb  Nb13  1  0.966  0.429  0.751  1.0
  Nb  Nb14  1  0.390  0.286  0.749  1.0
  Nb  Nb15  1  0.321  0.143  0.251  1.0
  Nb  Nb16  1  0.750  1.000  0.250  1.0
  Nb  Nb17  1  0.823  0.144  0.751  1.0
  Nb  Nb18  1  0.250  0.000  0.750  1.0
  Nb  Nb19  1  0.177  0.856  0.249  1.0
  Nb  Nb20  1  0.610  0.714  0.251  1.0
  Nb  Nb21  1  0.679  0.857  0.749  1.0
  Nb  Nb22  1  0.108  0.714  0.751  1.0
  S  S23  1  0.351  0.537  0.129  1.0
  S  S24  1  0.386  0.606  0.371  1.0
  S  S25  1  0.781  0.394  0.129  1.0
  S  S26  1  0.816  0.463  0.372  1.0
  S  S27  1  0.184  0.537  0.628  1.0
  S  S28  1  0.219  0.606  0.871  1.0
  S  S29  1  0.208  0.251  0.129  1.0
  S  S30  1  0.243  0.320  0.371  1.0
  S  S31  1  0.649  0.463  0.871  1.0
  S  S32  1  0.614  0.394  0.629  1.0
  S  S33  1  0.637  0.109  0.129  1.0
  S  S34  1  0.077  0.320  0.871  1.0
  S  S35  1  0.671  0.177  0.371  1.0
  S  S36  1  0.042  0.251  0.629  1.0
  S  S37  1  0.066  0.965  0.129  1.0
  S  S38  1  0.101  0.035  0.371  1.0
  S  S39  1  0.471  0.109  0.629  1.0
  S  S40  1  0.506  0.178  0.871  1.0
  S  S41  1  0.494  0.822  0.129  1.0
  S  S42  1  0.934  0.035  0.871  1.0
  S  S43  1  0.899  0.965  0.629  1.0
  S  S44  1  0.529  0.891  0.371  1.0
  S  S45  1  0.923  0.680  0.129  1.0
  S  S46  1  0.958  0.749  0.371  1.0
  S  S47  1  0.329  0.823  0.629  1.0
  S  S48  1  0.363  0.891  0.871  1.0
  S  S49  1  0.757  0.680  0.629  1.0
  S  S50  1  0.792  0.749  0.871  1.0
[/CIF]
.