data_Li3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3S
_chemical_formula_sum   'Li3 S1'
_cell_volume   62.49
_cell_formula_units_Z   1
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  0.72  0.72  0.72  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.57  0.57  0.57  1.0
  S  S3  1  0.15  0.15  0.15  1.0

data_Li3S
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3S
_chemical_formula_sum   'Li9 S3'
_cell_volume   187.47
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Li  Li1  3  0.0  0.0  0.28  1.0
  Li  Li2  3  0.0  0.0  0.43  1.0
  S  S3  3  0.0  0.0  0.85  1.0

Li Li Li S
Li3S crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Li(3) and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiLiS3 tetrahedra. The Li(1)-Li(3) bond length is 1.63 Å. All Li(1)-S(1) bond lengths are 2.76 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one S(1) atom. The Li(2)-S(1) bond length is 1.63 Å. In the third Li site, Li(3) is bonded to one Li(1) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing LiLiS3 tetrahedra. All Li(3)-S(1) bond lengths are 2.76 Å. S(1) is bonded in a distorted single-bond geometry to one Li(2), three equivalent Li(1), and three equivalent Li(3) atoms.