The structure described by Li6Sb2S7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form LiS5 trigonal bipyramids that share corners with two equivalent Li(3)S5 square pyramids, corners with four equivalent Li(2)S5 square pyramids, corners with three equivalent Li(1)S5 trigonal bipyramids, edges with four equivalent Sb(1)S6 octahedra, edges with two equivalent Li(2)S5 square pyramids, and edges with two equivalent Li(3)S5 square pyramids. In the second Li site, Li(2) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form LiS5 square pyramids that share corners with two equivalent Li(3)S5 square pyramids, corners with three equivalent Li(2)S5 square pyramids, corners with four equivalent Li(1)S5 trigonal bipyramids, edges with four equivalent Sb(1)S6 octahedra, edges with two equivalent Li(3)S5 square pyramids, and edges with two equivalent Li(1)S5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted LiS5 square pyramids that share corners with three equivalent Sb(1)S6 octahedra, corners with two equivalent Li(2)S5 square pyramids, corners with two equivalent Li(3)S5 square pyramids, corners with two equivalent Li(1)S5 trigonal bipyramids, edges with three equivalent Sb(1)S6 octahedra,  an edgeedge with one Li(3)S5 square pyramid, edges with two equivalent Li(2)S5 square pyramids, and edges with two equivalent Li(1)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-15°. Sb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form SbS6 octahedra that share corners with three equivalent Sb(1)S6 octahedra, corners with three equivalent Li(3)S5 square pyramids,  an edgeedge with one Sb(1)S6 octahedra, edges with three equivalent Li(3)S5 square pyramids, edges with four equivalent Li(2)S5 square pyramids, and edges with four equivalent Li(1)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Sb(1) atoms to form SLi4Sb2 octahedra that share corners with six equivalent S(3)Li5Sb octahedra, edges with two equivalent S(3)Li5Sb octahedra, edges with four equivalent S(2)Li4Sb2 octahedra, and edges with four equivalent S(4)Li4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. In the second S site, S(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Sb(1) atoms to form SLi4Sb2 octahedra that share corners with six equivalent S(4)Li4Sb2 octahedra, edges with two equivalent S(1)Li4Sb2 octahedra, edges with two equivalent S(2)Li4Sb2 octahedra, edges with two equivalent S(4)Li4Sb2 octahedra, and edges with four equivalent S(3)Li5Sb octahedra. The corner-sharing octahedral tilt angles range from 1-14°. In the third S site, S(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Sb(1) atom to form SLi5Sb octahedra that share corners with three equivalent S(1)Li4Sb2 octahedra,  an edgeedge with one S(1)Li4Sb2 octahedra, edges with two equivalent S(3)Li5Sb octahedra, edges with four equivalent S(2)Li4Sb2 octahedra, and edges with four equivalent S(4)Li4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. In the fourth S site, S(4) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Sb(1) atoms to form SLi4Sb2 octahedra that share corners with six equivalent S(2)Li4Sb2 octahedra, edges with two equivalent S(1)Li4Sb2 octahedra, edges with two equivalent S(2)Li4Sb2 octahedra, edges with two equivalent S(4)Li4Sb2 octahedra, and edges with four equivalent S(3)Li5Sb octahedra. The corner-sharing octahedral tilt angles range from 1-14°. is represented by the CIF card [CIF]
data_Li6Sb2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.578
_cell_length_b   6.499
_cell_length_c   12.682
_cell_angle_alpha   70.201
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   587.673
_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  0.793  0.226  0.145  1.0
  Li  Li1  1  0.227  0.227  0.138  1.0
  Li  Li2  1  0.518  0.754  0.149  1.0
  Li  Li3  1  0.727  0.773  0.362  1.0
  Li  Li4  1  0.293  0.774  0.355  1.0
  Li  Li5  1  0.018  0.246  0.351  1.0
  Li  Li6  1  0.982  0.754  0.649  1.0
  Li  Li7  1  0.707  0.226  0.645  1.0
  Li  Li8  1  0.273  0.227  0.638  1.0
  Li  Li9  1  0.482  0.246  0.851  1.0
  Li  Li10  1  0.773  0.773  0.862  1.0
  Li  Li11  1  0.207  0.774  0.855  1.0
  Sb  Sb12  1  0.003  0.752  0.128  1.0
  Sb  Sb13  1  0.503  0.248  0.372  1.0
  Sb  Sb14  1  0.497  0.752  0.628  1.0
  Sb  Sb15  1  0.997  0.248  0.872  1.0
  S  S16  1  0.000  0.500  0.000  1.0
  S  S17  1  0.760  0.991  0.005  1.0
  S  S18  1  0.012  0.955  0.262  1.0
  S  S19  1  0.512  0.045  0.238  1.0
  S  S20  1  0.267  0.504  0.242  1.0
  S  S21  1  0.767  0.496  0.258  1.0
  S  S22  1  0.260  0.009  0.495  1.0
  S  S23  1  0.740  0.991  0.505  1.0
  S  S24  1  0.500  0.500  0.500  1.0
  S  S25  1  0.233  0.504  0.742  1.0
  S  S26  1  0.733  0.496  0.758  1.0
  S  S27  1  0.488  0.955  0.762  1.0
  S  S28  1  0.988  0.045  0.738  1.0
  S  S29  1  0.240  0.009  0.995  1.0
[/CIF]
.
The structure described by Li6Sb2S7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form LiS5 trigonal bipyramids that share corners with two equivalent Li(3)S5 square pyramids, corners with four equivalent Li(2)S5 square pyramids, corners with three equivalent Li(1)S5 trigonal bipyramids, edges with four equivalent Sb(1)S6 octahedra, edges with two equivalent Li(2)S5 square pyramids, and edges with two equivalent Li(3)S5 square pyramids. In the second Li site, Li(2) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form LiS5 square pyramids that share corners with two equivalent Li(3)S5 square pyramids, corners with three equivalent Li(2)S5 square pyramids, corners with four equivalent Li(1)S5 trigonal bipyramids, edges with four equivalent Sb(1)S6 octahedra, edges with two equivalent Li(3)S5 square pyramids, and edges with two equivalent Li(1)S5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted LiS5 square pyramids that share corners with three equivalent Sb(1)S6 octahedra, corners with two equivalent Li(2)S5 square pyramids, corners with two equivalent Li(3)S5 square pyramids, corners with two equivalent Li(1)S5 trigonal bipyramids, edges with three equivalent Sb(1)S6 octahedra,  an edgeedge with one Li(3)S5 square pyramid, edges with two equivalent Li(2)S5 square pyramids, and edges with two equivalent Li(1)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-15°. Sb(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form SbS6 octahedra that share corners with three equivalent Sb(1)S6 octahedra, corners with three equivalent Li(3)S5 square pyramids,  an edgeedge with one Sb(1)S6 octahedra, edges with three equivalent Li(3)S5 square pyramids, edges with four equivalent Li(2)S5 square pyramids, and edges with four equivalent Li(1)S5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-6°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Sb(1) atoms to form SLi4Sb2 octahedra that share corners with six equivalent S(3)Li5Sb octahedra, edges with two equivalent S(3)Li5Sb octahedra, edges with four equivalent S(2)Li4Sb2 octahedra, and edges with four equivalent S(4)Li4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. In the second S site, S(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Sb(1) atoms to form SLi4Sb2 octahedra that share corners with six equivalent S(4)Li4Sb2 octahedra, edges with two equivalent S(1)Li4Sb2 octahedra, edges with two equivalent S(2)Li4Sb2 octahedra, edges with two equivalent S(4)Li4Sb2 octahedra, and edges with four equivalent S(3)Li5Sb octahedra. The corner-sharing octahedral tilt angles range from 1-14°. In the third S site, S(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Sb(1) atom to form SLi5Sb octahedra that share corners with three equivalent S(1)Li4Sb2 octahedra,  an edgeedge with one S(1)Li4Sb2 octahedra, edges with two equivalent S(3)Li5Sb octahedra, edges with four equivalent S(2)Li4Sb2 octahedra, and edges with four equivalent S(4)Li4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 5-21°. In the fourth S site, S(4) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Sb(1) atoms to form SLi4Sb2 octahedra that share corners with six equivalent S(2)Li4Sb2 octahedra, edges with two equivalent S(1)Li4Sb2 octahedra, edges with two equivalent S(2)Li4Sb2 octahedra, edges with two equivalent S(4)Li4Sb2 octahedra, and edges with four equivalent S(3)Li5Sb octahedra. The corner-sharing octahedral tilt angles range from 1-14°. is represented by the CIF card [CIF]
data_Li6Sb2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.578
_cell_length_b   6.499
_cell_length_c   12.682
_cell_angle_alpha   70.201
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   587.673
_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  0.793  0.226  0.145  1.0
  Li  Li1  1  0.227  0.227  0.138  1.0
  Li  Li2  1  0.518  0.754  0.149  1.0
  Li  Li3  1  0.727  0.773  0.362  1.0
  Li  Li4  1  0.293  0.774  0.355  1.0
  Li  Li5  1  0.018  0.246  0.351  1.0
  Li  Li6  1  0.982  0.754  0.649  1.0
  Li  Li7  1  0.707  0.226  0.645  1.0
  Li  Li8  1  0.273  0.227  0.638  1.0
  Li  Li9  1  0.482  0.246  0.851  1.0
  Li  Li10  1  0.773  0.773  0.862  1.0
  Li  Li11  1  0.207  0.774  0.855  1.0
  Sb  Sb12  1  0.003  0.752  0.128  1.0
  Sb  Sb13  1  0.503  0.248  0.372  1.0
  Sb  Sb14  1  0.497  0.752  0.628  1.0
  Sb  Sb15  1  0.997  0.248  0.872  1.0
  S  S16  1  0.000  0.500  0.000  1.0
  S  S17  1  0.760  0.991  0.005  1.0
  S  S18  1  0.012  0.955  0.262  1.0
  S  S19  1  0.512  0.045  0.238  1.0
  S  S20  1  0.267  0.504  0.242  1.0
  S  S21  1  0.767  0.496  0.258  1.0
  S  S22  1  0.260  0.009  0.495  1.0
  S  S23  1  0.740  0.991  0.505  1.0
  S  S24  1  0.500  0.500  0.500  1.0
  S  S25  1  0.233  0.504  0.742  1.0
  S  S26  1  0.733  0.496  0.758  1.0
  S  S27  1  0.488  0.955  0.762  1.0
  S  S28  1  0.988  0.045  0.738  1.0
  S  S29  1  0.240  0.009  0.995  1.0
[/CIF]
.