The structure described by Li2Mo3S4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Mo(3)S5 square pyramids, corners with two equivalent Mo(5)S5 square pyramids, corners with three equivalent Mo(1)S5 square pyramids, corners with three equivalent Mo(4)S5 square pyramids, and  an edgeedge with one Mo(2)S5 square pyramid. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(4), one S(5), one S(6), and one S(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(5), and one S(8) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and one S(8) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), one S(3), one S(4), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(2)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(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(4), one S(5), 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(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Li(1)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(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Li(1)S4 trigonal pyramid. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(3), one S(5), 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(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)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 Mo(6)S5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(4), one S(6), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)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(6)S5 square pyramid, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(4), one S(5), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)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(6)S5 square pyramid. In the sixth Mo site, Mo(6) is bonded to one S(1), one S(5), one S(6), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)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 Li(1)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)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(5)S5 square pyramid. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Mo(1), one Mo(2), one Mo(3), and one Mo(4) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mo(1), one Mo(3), and one Mo(5) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Mo(2), one Mo(3), one Mo(5), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Mo(3), one Mo(4), one Mo(5), and one Mo(6) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(1), one Mo(4), one Mo(5), and one Mo(6) atom. is represented by the CIF card [CIF]
data_Li2Mo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.711
_cell_length_b   6.672
_cell_length_c   6.684
_cell_angle_alpha   94.731
_cell_angle_beta   95.920
_cell_angle_gamma   93.718
_symmetry_Int_Tables_number   1
_cell_volume   295.812
_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  0.120  0.978  0.898  1.0
  Li  Li1  1  0.611  0.033  0.984  1.0
  Li  Li2  1  0.961  0.032  0.388  1.0
  Li  Li3  1  0.994  0.526  0.019  1.0
  Mo  Mo4  1  0.233  0.419  0.549  1.0
  Mo  Mo5  1  0.451  0.769  0.592  1.0
  Mo  Mo6  1  0.407  0.551  0.241  1.0
  Mo  Mo7  1  0.587  0.458  0.769  1.0
  Mo  Mo8  1  0.541  0.240  0.417  1.0
  Mo  Mo9  1  0.760  0.590  0.462  1.0
  S  S10  1  0.122  0.717  0.378  1.0
  S  S11  1  0.289  0.634  0.873  1.0
  S  S12  1  0.209  0.222  0.212  1.0
  S  S13  1  0.376  0.134  0.715  1.0
  S  S14  1  0.615  0.874  0.295  1.0
  S  S15  1  0.788  0.785  0.796  1.0
  S  S16  1  0.702  0.378  0.136  1.0
  S  S17  1  0.872  0.291  0.634  1.0
[/CIF]
.
The structure described by Li2Mo3S4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Mo(3)S5 square pyramids, corners with two equivalent Mo(5)S5 square pyramids, corners with three equivalent Mo(1)S5 square pyramids, corners with three equivalent Mo(4)S5 square pyramids, and  an edgeedge with one Mo(2)S5 square pyramid. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(4), one S(5), one S(6), and one S(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(5), and one S(8) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and one S(8) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), one S(3), one S(4), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(2)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(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(4), one S(5), 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(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Li(1)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(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Li(1)S4 trigonal pyramid. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(3), one S(5), 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(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)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 Mo(6)S5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(4), one S(6), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)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(6)S5 square pyramid, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(4), one S(5), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)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(6)S5 square pyramid. In the sixth Mo site, Mo(6) is bonded to one S(1), one S(5), one S(6), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)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 Li(1)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)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(5)S5 square pyramid. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Mo(1), one Mo(2), one Mo(3), and one Mo(4) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mo(1), one Mo(3), and one Mo(5) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Mo(2), one Mo(3), one Mo(5), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Mo(3), one Mo(4), one Mo(5), and one Mo(6) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(1), one Mo(4), one Mo(5), and one Mo(6) atom. is represented by the CIF card [CIF]
data_Li2Mo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.711
_cell_length_b   6.672
_cell_length_c   6.684
_cell_angle_alpha   94.731
_cell_angle_beta   95.920
_cell_angle_gamma   93.718
_symmetry_Int_Tables_number   1
_cell_volume   295.812
_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  0.120  0.978  0.898  1.0
  Li  Li1  1  0.611  0.033  0.984  1.0
  Li  Li2  1  0.961  0.032  0.388  1.0
  Li  Li3  1  0.994  0.526  0.019  1.0
  Mo  Mo4  1  0.233  0.419  0.549  1.0
  Mo  Mo5  1  0.451  0.769  0.592  1.0
  Mo  Mo6  1  0.407  0.551  0.241  1.0
  Mo  Mo7  1  0.587  0.458  0.769  1.0
  Mo  Mo8  1  0.541  0.240  0.417  1.0
  Mo  Mo9  1  0.760  0.590  0.462  1.0
  S  S10  1  0.122  0.717  0.378  1.0
  S  S11  1  0.289  0.634  0.873  1.0
  S  S12  1  0.209  0.222  0.212  1.0
  S  S13  1  0.376  0.134  0.715  1.0
  S  S14  1  0.615  0.874  0.295  1.0
  S  S15  1  0.788  0.785  0.796  1.0
  S  S16  1  0.702  0.378  0.136  1.0
  S  S17  1  0.872  0.291  0.634  1.0
[/CIF]
.