The material described by Li3SbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent Sb(1)S4 tetrahedra, corners with seven equivalent Li(1)S5 trigonal bipyramids,  an edgeedge with one Sb(1)S4 tetrahedra, and  an edgeedge with one Li(1)S5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. Sb(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form SbS4 tetrahedra that share corners with six equivalent Li(1)S5 trigonal bipyramids and edges with two equivalent Li(1)S5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Sb(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Sb(1) atom. In the third S site, S(3) is bonded to four equivalent Li(1) and one Sb(1) atom to form edge-sharing SLi4Sb trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.203
_cell_length_b   9.250
_cell_length_c   10.066
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   670.612
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.264  0.048  0.245  1.0
  Li  Li1  1  0.264  0.452  0.245  1.0
  Li  Li2  1  0.012  0.750  0.096  1.0
  Li  Li3  1  0.488  0.250  0.596  1.0
  Li  Li4  1  0.236  0.548  0.745  1.0
  Li  Li5  1  0.236  0.952  0.745  1.0
  Li  Li6  1  0.764  0.048  0.255  1.0
  Li  Li7  1  0.764  0.452  0.255  1.0
  Li  Li8  1  0.512  0.750  0.404  1.0
  Li  Li9  1  0.988  0.250  0.904  1.0
  Li  Li10  1  0.736  0.548  0.755  1.0
  Li  Li11  1  0.736  0.952  0.755  1.0
  Sb  Sb12  1  0.075  0.750  0.494  1.0
  Sb  Sb13  1  0.425  0.250  0.994  1.0
  Sb  Sb14  1  0.575  0.750  0.006  1.0
  Sb  Sb15  1  0.925  0.250  0.506  1.0
  S  S16  1  0.852  0.750  0.319  1.0
  S  S17  1  0.215  0.053  0.980  1.0
  S  S18  1  0.215  0.447  0.980  1.0
  S  S19  1  0.982  0.750  0.720  1.0
  S  S20  1  0.518  0.250  0.220  1.0
  S  S21  1  0.285  0.553  0.480  1.0
  S  S22  1  0.285  0.947  0.480  1.0
  S  S23  1  0.648  0.250  0.819  1.0
  S  S24  1  0.352  0.750  0.181  1.0
  S  S25  1  0.715  0.053  0.520  1.0
  S  S26  1  0.715  0.447  0.520  1.0
  S  S27  1  0.482  0.750  0.780  1.0
  S  S28  1  0.018  0.250  0.280  1.0
  S  S29  1  0.785  0.947  0.020  1.0
  S  S30  1  0.785  0.553  0.020  1.0
  S  S31  1  0.148  0.250  0.681  1.0
[/CIF]
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The material described by Li3SbS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent Sb(1)S4 tetrahedra, corners with seven equivalent Li(1)S5 trigonal bipyramids,  an edgeedge with one Sb(1)S4 tetrahedra, and  an edgeedge with one Li(1)S5 trigonal bipyramid. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. Sb(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form SbS4 tetrahedra that share corners with six equivalent Li(1)S5 trigonal bipyramids and edges with two equivalent Li(1)S5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Sb(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Sb(1) atom. In the third S site, S(3) is bonded to four equivalent Li(1) and one Sb(1) atom to form edge-sharing SLi4Sb trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.203
_cell_length_b   9.250
_cell_length_c   10.066
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   670.612
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.264  0.048  0.245  1.0
  Li  Li1  1  0.264  0.452  0.245  1.0
  Li  Li2  1  0.012  0.750  0.096  1.0
  Li  Li3  1  0.488  0.250  0.596  1.0
  Li  Li4  1  0.236  0.548  0.745  1.0
  Li  Li5  1  0.236  0.952  0.745  1.0
  Li  Li6  1  0.764  0.048  0.255  1.0
  Li  Li7  1  0.764  0.452  0.255  1.0
  Li  Li8  1  0.512  0.750  0.404  1.0
  Li  Li9  1  0.988  0.250  0.904  1.0
  Li  Li10  1  0.736  0.548  0.755  1.0
  Li  Li11  1  0.736  0.952  0.755  1.0
  Sb  Sb12  1  0.075  0.750  0.494  1.0
  Sb  Sb13  1  0.425  0.250  0.994  1.0
  Sb  Sb14  1  0.575  0.750  0.006  1.0
  Sb  Sb15  1  0.925  0.250  0.506  1.0
  S  S16  1  0.852  0.750  0.319  1.0
  S  S17  1  0.215  0.053  0.980  1.0
  S  S18  1  0.215  0.447  0.980  1.0
  S  S19  1  0.982  0.750  0.720  1.0
  S  S20  1  0.518  0.250  0.220  1.0
  S  S21  1  0.285  0.553  0.480  1.0
  S  S22  1  0.285  0.947  0.480  1.0
  S  S23  1  0.648  0.250  0.819  1.0
  S  S24  1  0.352  0.750  0.181  1.0
  S  S25  1  0.715  0.053  0.520  1.0
  S  S26  1  0.715  0.447  0.520  1.0
  S  S27  1  0.482  0.750  0.780  1.0
  S  S28  1  0.018  0.250  0.280  1.0
  S  S29  1  0.785  0.947  0.020  1.0
  S  S30  1  0.785  0.553  0.020  1.0
  S  S31  1  0.148  0.250  0.681  1.0
[/CIF]
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