The compound described by Li3Mo6S8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one S(14), one S(15), one S(3), and one S(6) atom. In the second Li site, Li(2) is bonded to one S(11), one S(3), one S(6), and one S(7) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Mo(1)S5 square pyramids, corners with two equivalent Mo(6)S5 square pyramids, corners with three equivalent Mo(7)S5 square pyramids, and  an edgeedge with one Mo(3)S5 square pyramid. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one S(4), one S(5), one S(8), and one S(9) atom. In the fourth Li site, Li(4) is bonded in a distorted see-saw-like geometry to one S(1), one S(15), one S(4), and one S(9) atom. In the fifth Li site, Li(5) is bonded to one S(12), one S(13), one S(16), and one S(4) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Mo(12)S5 square pyramids, corners with two equivalent Mo(4)S5 square pyramids, corners with two equivalent Mo(8)S5 square pyramids, and  an edgeedge with one Mo(9)S5 square pyramid. In the sixth Li site, Li(6) is bonded in a distorted see-saw-like geometry to one S(10), one S(16), one S(2), and one S(6) atom. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(15), one S(3), one S(4), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid, corners with two equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the second Mo site, Mo(2) is bonded to one S(16), one S(2), one S(5), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the third Mo site, Mo(3) is bonded to one S(1), one S(11), one S(3), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(12), one S(4), one S(5), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Li(5)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one S(10), one S(13), one S(2), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(14), one S(2), one S(3), and one S(6) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid, corners with two equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the seventh Mo site, Mo(7) is bonded to one S(11), one S(14), one S(15), one S(3), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid, corners with three equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the eighth Mo site, Mo(8) is bonded to one S(12), one S(15), one S(4), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid, corners with two equivalent Li(5)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the ninth Mo site, Mo(9) is bonded to one S(12), one S(13), one S(16), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Li(5)S4 trigonal pyramid. In the tenth Mo site, Mo(10) is bonded to one S(10), one S(14), one S(16), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the eleventh Mo site, Mo(11) is bonded to one S(1), one S(11), one S(12), one S(15), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the twelfth Mo site, Mo(12) is bonded to one S(10), one S(13), one S(14), one S(16), and one S(2) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with two equivalent Li(5)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Li(4), one Mo(1), one Mo(11), one Mo(3), and one Mo(4) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(6), one Mo(12), one Mo(2), one Mo(5), and one Mo(6) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mo(1), one Mo(3), one Mo(6), and one Mo(7) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mo(1), one Mo(4), and one Mo(8) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Li(3), one Mo(2), one Mo(4), one Mo(5), and one Mo(9) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(6), one Mo(10), one Mo(2), and one Mo(6) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Li(2), one Mo(1), one Mo(3), one Mo(7), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Li(3), one Mo(10), one Mo(2), one Mo(5), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(11), one Mo(3), one Mo(4), and one Mo(8) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Li(6), one Mo(10), one Mo(12), one Mo(5), and one Mo(6) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(2), one Mo(11), one Mo(3), and one Mo(7) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Li(5), one Mo(11), one Mo(4), one Mo(8), and one Mo(9) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Li(5), one Mo(12), one Mo(5), and one Mo(9) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Li(1), one Mo(10), one Mo(12), one Mo(6), and one Mo(7) atom. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Mo(1), one Mo(11), one Mo(7), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a 6-coordinate geometry to one Li(5), one Li(6), one Mo(10), one Mo(12), one Mo(2), and one Mo(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   6.700
_cell_length_c   13.300
_cell_angle_alpha   94.008
_cell_angle_beta   94.672
_cell_angle_gamma   95.616
_symmetry_Int_Tables_number   1
_cell_volume   586.077
_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  0.013  0.409  0.988  1.0
  Li  Li1  1  0.150  0.937  0.967  1.0
  Li  Li2  1  0.397  0.960  0.510  1.0
  Li  Li3  1  0.987  0.005  0.715  1.0
  Li  Li4  1  0.924  0.136  0.471  1.0
  Li  Li5  1  0.962  0.020  0.200  1.0
  Mo  Mo6  1  0.241  0.404  0.773  1.0
  Mo  Mo7  1  0.236  0.414  0.274  1.0
  Mo  Mo8  1  0.466  0.763  0.793  1.0
  Mo  Mo9  1  0.418  0.539  0.617  1.0
  Mo  Mo10  1  0.454  0.772  0.294  1.0
  Mo  Mo11  1  0.410  0.551  0.117  1.0
  Mo  Mo12  1  0.595  0.451  0.881  1.0
  Mo  Mo13  1  0.551  0.229  0.705  1.0
  Mo  Mo14  1  0.590  0.458  0.384  1.0
  Mo  Mo15  1  0.543  0.237  0.204  1.0
  Mo  Mo16  1  0.774  0.583  0.725  1.0
  Mo  Mo17  1  0.760  0.596  0.227  1.0
  S  S18  1  0.142  0.703  0.689  1.0
  S  S19  1  0.130  0.714  0.187  1.0
  S  S20  1  0.294  0.618  0.933  1.0
  S  S21  1  0.216  0.205  0.607  1.0
  S  S22  1  0.291  0.619  0.436  1.0
  S  S23  1  0.211  0.216  0.106  1.0
  S  S24  1  0.380  0.125  0.857  1.0
  S  S25  1  0.378  0.133  0.356  1.0
  S  S26  1  0.635  0.869  0.643  1.0
  S  S27  1  0.615  0.876  0.142  1.0
  S  S28  1  0.799  0.784  0.888  1.0
  S  S29  1  0.720  0.372  0.565  1.0
  S  S30  1  0.781  0.792  0.393  1.0
  S  S31  1  0.704  0.382  0.066  1.0
  S  S32  1  0.875  0.285  0.812  1.0
  S  S33  1  0.869  0.294  0.310  1.0
[/CIF]
.
The compound described by Li3Mo6S8 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one S(14), one S(15), one S(3), and one S(6) atom. In the second Li site, Li(2) is bonded to one S(11), one S(3), one S(6), and one S(7) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Mo(1)S5 square pyramids, corners with two equivalent Mo(6)S5 square pyramids, corners with three equivalent Mo(7)S5 square pyramids, and  an edgeedge with one Mo(3)S5 square pyramid. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one S(4), one S(5), one S(8), and one S(9) atom. In the fourth Li site, Li(4) is bonded in a distorted see-saw-like geometry to one S(1), one S(15), one S(4), and one S(9) atom. In the fifth Li site, Li(5) is bonded to one S(12), one S(13), one S(16), and one S(4) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Mo(12)S5 square pyramids, corners with two equivalent Mo(4)S5 square pyramids, corners with two equivalent Mo(8)S5 square pyramids, and  an edgeedge with one Mo(9)S5 square pyramid. In the sixth Li site, Li(6) is bonded in a distorted see-saw-like geometry to one S(10), one S(16), one S(2), and one S(6) atom. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(15), one S(3), one S(4), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid, corners with two equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the second Mo site, Mo(2) is bonded to one S(16), one S(2), one S(5), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the third Mo site, Mo(3) is bonded to one S(1), one S(11), one S(3), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(12), one S(4), one S(5), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Li(5)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one S(10), one S(13), one S(2), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(14), one S(2), one S(3), and one S(6) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid, corners with two equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the seventh Mo site, Mo(7) is bonded to one S(11), one S(14), one S(15), one S(3), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid, corners with three equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the eighth Mo site, Mo(8) is bonded to one S(12), one S(15), one S(4), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid, corners with two equivalent Li(5)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the ninth Mo site, Mo(9) is bonded to one S(12), one S(13), one S(16), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Li(5)S4 trigonal pyramid. In the tenth Mo site, Mo(10) is bonded to one S(10), one S(14), one S(16), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the eleventh Mo site, Mo(11) is bonded to one S(1), one S(11), one S(12), one S(15), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(5)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the twelfth Mo site, Mo(12) is bonded to one S(10), one S(13), one S(14), one S(16), and one S(2) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with two equivalent Li(5)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Li(4), one Mo(1), one Mo(11), one Mo(3), and one Mo(4) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(6), one Mo(12), one Mo(2), one Mo(5), and one Mo(6) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mo(1), one Mo(3), one Mo(6), and one Mo(7) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mo(1), one Mo(4), and one Mo(8) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Li(3), one Mo(2), one Mo(4), one Mo(5), and one Mo(9) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(6), one Mo(10), one Mo(2), and one Mo(6) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Li(2), one Mo(1), one Mo(3), one Mo(7), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Li(3), one Mo(10), one Mo(2), one Mo(5), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(11), one Mo(3), one Mo(4), and one Mo(8) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Li(6), one Mo(10), one Mo(12), one Mo(5), and one Mo(6) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(2), one Mo(11), one Mo(3), and one Mo(7) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Li(5), one Mo(11), one Mo(4), one Mo(8), and one Mo(9) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Li(5), one Mo(12), one Mo(5), and one Mo(9) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Li(1), one Mo(10), one Mo(12), one Mo(6), and one Mo(7) atom. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Mo(1), one Mo(11), one Mo(7), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a 6-coordinate geometry to one Li(5), one Li(6), one Mo(10), one Mo(12), one Mo(2), and one Mo(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   6.700
_cell_length_c   13.300
_cell_angle_alpha   94.008
_cell_angle_beta   94.672
_cell_angle_gamma   95.616
_symmetry_Int_Tables_number   1
_cell_volume   586.077
_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  0.013  0.409  0.988  1.0
  Li  Li1  1  0.150  0.937  0.967  1.0
  Li  Li2  1  0.397  0.960  0.510  1.0
  Li  Li3  1  0.987  0.005  0.715  1.0
  Li  Li4  1  0.924  0.136  0.471  1.0
  Li  Li5  1  0.962  0.020  0.200  1.0
  Mo  Mo6  1  0.241  0.404  0.773  1.0
  Mo  Mo7  1  0.236  0.414  0.274  1.0
  Mo  Mo8  1  0.466  0.763  0.793  1.0
  Mo  Mo9  1  0.418  0.539  0.617  1.0
  Mo  Mo10  1  0.454  0.772  0.294  1.0
  Mo  Mo11  1  0.410  0.551  0.117  1.0
  Mo  Mo12  1  0.595  0.451  0.881  1.0
  Mo  Mo13  1  0.551  0.229  0.705  1.0
  Mo  Mo14  1  0.590  0.458  0.384  1.0
  Mo  Mo15  1  0.543  0.237  0.204  1.0
  Mo  Mo16  1  0.774  0.583  0.725  1.0
  Mo  Mo17  1  0.760  0.596  0.227  1.0
  S  S18  1  0.142  0.703  0.689  1.0
  S  S19  1  0.130  0.714  0.187  1.0
  S  S20  1  0.294  0.618  0.933  1.0
  S  S21  1  0.216  0.205  0.607  1.0
  S  S22  1  0.291  0.619  0.436  1.0
  S  S23  1  0.211  0.216  0.106  1.0
  S  S24  1  0.380  0.125  0.857  1.0
  S  S25  1  0.378  0.133  0.356  1.0
  S  S26  1  0.635  0.869  0.643  1.0
  S  S27  1  0.615  0.876  0.142  1.0
  S  S28  1  0.799  0.784  0.888  1.0
  S  S29  1  0.720  0.372  0.565  1.0
  S  S30  1  0.781  0.792  0.393  1.0
  S  S31  1  0.704  0.382  0.066  1.0
  S  S32  1  0.875  0.285  0.812  1.0
  S  S33  1  0.869  0.294  0.310  1.0
[/CIF]
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