The compound described by Li6Sb3S crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Sb(1), two equivalent Sb(2), and one S(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Sb(1), two equivalent Sb(2), and one S(1) atom. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one Sb(1), one Sb(2), and one S(1) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form distorted SbLi6 octahedra that share corners with six equivalent S(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 26-58°. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), and two equivalent Li(2) atoms. S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form SLi6 octahedra that share corners with six equivalent Sb(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 26-58°. is represented by the CIF file [CIF]
data_Li6Sb3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   8.065
_cell_length_c   11.649
_cell_angle_alpha   49.601
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   421.110
_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  0.532  0.080  0.270  1.0
  Li  Li1  1  0.743  0.695  0.604  1.0
  Li  Li2  1  0.767  0.282  0.935  1.0
  Li  Li3  1  0.267  0.718  0.565  1.0
  Li  Li4  1  0.243  0.305  0.896  1.0
  Li  Li5  1  0.032  0.920  0.230  1.0
  Li  Li6  1  0.968  0.080  0.770  1.0
  Li  Li7  1  0.757  0.695  0.104  1.0
  Li  Li8  1  0.733  0.282  0.435  1.0
  Li  Li9  1  0.233  0.718  0.065  1.0
  Li  Li10  1  0.257  0.305  0.396  1.0
  Li  Li11  1  0.468  0.920  0.730  1.0
  Sb  Sb12  1  0.500  0.500  0.000  1.0
  Sb  Sb13  1  0.002  0.676  0.833  1.0
  Sb  Sb14  1  0.502  0.324  0.667  1.0
  Sb  Sb15  1  0.000  0.500  0.500  1.0
  Sb  Sb16  1  0.498  0.676  0.333  1.0
  Sb  Sb17  1  0.998  0.324  0.167  1.0
  S  S18  1  0.500  0.000  0.500  1.0
  S  S19  1  0.000  0.000  0.000  1.0
[/CIF]
.
The compound described by Li6Sb3S crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Sb(1), two equivalent Sb(2), and one S(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Sb(1), two equivalent Sb(2), and one S(1) atom. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one Sb(1), one Sb(2), and one S(1) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form distorted SbLi6 octahedra that share corners with six equivalent S(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 26-58°. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), and two equivalent Li(2) atoms. S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form SLi6 octahedra that share corners with six equivalent Sb(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 26-58°. is represented by the CIF file [CIF]
data_Li6Sb3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   8.065
_cell_length_c   11.649
_cell_angle_alpha   49.601
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   421.110
_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  0.532  0.080  0.270  1.0
  Li  Li1  1  0.743  0.695  0.604  1.0
  Li  Li2  1  0.767  0.282  0.935  1.0
  Li  Li3  1  0.267  0.718  0.565  1.0
  Li  Li4  1  0.243  0.305  0.896  1.0
  Li  Li5  1  0.032  0.920  0.230  1.0
  Li  Li6  1  0.968  0.080  0.770  1.0
  Li  Li7  1  0.757  0.695  0.104  1.0
  Li  Li8  1  0.733  0.282  0.435  1.0
  Li  Li9  1  0.233  0.718  0.065  1.0
  Li  Li10  1  0.257  0.305  0.396  1.0
  Li  Li11  1  0.468  0.920  0.730  1.0
  Sb  Sb12  1  0.500  0.500  0.000  1.0
  Sb  Sb13  1  0.002  0.676  0.833  1.0
  Sb  Sb14  1  0.502  0.324  0.667  1.0
  Sb  Sb15  1  0.000  0.500  0.500  1.0
  Sb  Sb16  1  0.498  0.676  0.333  1.0
  Sb  Sb17  1  0.998  0.324  0.167  1.0
  S  S18  1  0.500  0.000  0.500  1.0
  S  S19  1  0.000  0.000  0.000  1.0
[/CIF]
.