The crystal structure described by Li3PS4 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), one S(2), and two equivalent S(3) atoms to form LiS4 tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with four equivalent Li(1)S4 tetrahedra, and  an edgeedge with one P(1)S4 tetrahedra. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. P(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form PS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra and edges with two equivalent Li(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the second S site, S(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one P(1) atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent S(2)Li4P trigonal bipyramids, corners with six equivalent S(3)Li3P trigonal pyramids, and edges with two equivalent S(3)Li3P trigonal pyramids. In the third S site, S(3) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form distorted SLi3P trigonal pyramids that share corners with three equivalent S(2)Li4P trigonal bipyramids, corners with four equivalent S(3)Li3P trigonal pyramids, and  an edgeedge with one S(2)Li4P trigonal bipyramid. is represented by the CIF file [CIF]
data_Li3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.172
_cell_length_b   8.019
_cell_length_c   13.033
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.980
_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  0.389  0.033  0.333  1.0
  Li  Li1  1  0.611  0.967  0.667  1.0
  Li  Li2  1  0.889  0.967  0.167  1.0
  Li  Li3  1  0.111  0.033  0.833  1.0
  Li  Li4  1  0.611  0.533  0.667  1.0
  Li  Li5  1  0.389  0.467  0.333  1.0
  Li  Li6  1  0.111  0.467  0.833  1.0
  Li  Li7  1  0.889  0.533  0.167  1.0
  Li  Li8  1  0.500  0.000  0.000  1.0
  Li  Li9  1  0.000  0.000  0.500  1.0
  Li  Li10  1  0.500  0.500  0.000  1.0
  Li  Li11  1  0.000  0.500  0.500  1.0
  P  P12  1  0.152  0.250  0.089  1.0
  P  P13  1  0.848  0.750  0.911  1.0
  P  P14  1  0.652  0.750  0.411  1.0
  P  P15  1  0.348  0.250  0.589  1.0
  S  S16  1  0.825  0.250  0.100  1.0
  S  S17  1  0.175  0.750  0.900  1.0
  S  S18  1  0.325  0.750  0.400  1.0
  S  S19  1  0.675  0.250  0.600  1.0
  S  S20  1  0.272  0.250  0.941  1.0
  S  S21  1  0.728  0.750  0.059  1.0
  S  S22  1  0.772  0.750  0.559  1.0
  S  S23  1  0.228  0.250  0.441  1.0
  S  S24  1  0.271  0.037  0.154  1.0
  S  S25  1  0.729  0.963  0.846  1.0
  S  S26  1  0.771  0.963  0.346  1.0
  S  S27  1  0.229  0.037  0.654  1.0
  S  S28  1  0.729  0.537  0.846  1.0
  S  S29  1  0.271  0.463  0.154  1.0
  S  S30  1  0.229  0.463  0.654  1.0
  S  S31  1  0.771  0.537  0.346  1.0
[/CIF]
.
The crystal structure described by Li3PS4 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), one S(2), and two equivalent S(3) atoms to form LiS4 tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with four equivalent Li(1)S4 tetrahedra, and  an edgeedge with one P(1)S4 tetrahedra. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent S(2) and two equivalent S(3) atoms. P(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form PS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra and edges with two equivalent Li(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the second S site, S(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one P(1) atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent S(2)Li4P trigonal bipyramids, corners with six equivalent S(3)Li3P trigonal pyramids, and edges with two equivalent S(3)Li3P trigonal pyramids. In the third S site, S(3) is bonded to one Li(2), two equivalent Li(1), and one P(1) atom to form distorted SLi3P trigonal pyramids that share corners with three equivalent S(2)Li4P trigonal bipyramids, corners with four equivalent S(3)Li3P trigonal pyramids, and  an edgeedge with one S(2)Li4P trigonal bipyramid. is represented by the CIF file [CIF]
data_Li3PS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.172
_cell_length_b   8.019
_cell_length_c   13.033
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   644.980
_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  0.389  0.033  0.333  1.0
  Li  Li1  1  0.611  0.967  0.667  1.0
  Li  Li2  1  0.889  0.967  0.167  1.0
  Li  Li3  1  0.111  0.033  0.833  1.0
  Li  Li4  1  0.611  0.533  0.667  1.0
  Li  Li5  1  0.389  0.467  0.333  1.0
  Li  Li6  1  0.111  0.467  0.833  1.0
  Li  Li7  1  0.889  0.533  0.167  1.0
  Li  Li8  1  0.500  0.000  0.000  1.0
  Li  Li9  1  0.000  0.000  0.500  1.0
  Li  Li10  1  0.500  0.500  0.000  1.0
  Li  Li11  1  0.000  0.500  0.500  1.0
  P  P12  1  0.152  0.250  0.089  1.0
  P  P13  1  0.848  0.750  0.911  1.0
  P  P14  1  0.652  0.750  0.411  1.0
  P  P15  1  0.348  0.250  0.589  1.0
  S  S16  1  0.825  0.250  0.100  1.0
  S  S17  1  0.175  0.750  0.900  1.0
  S  S18  1  0.325  0.750  0.400  1.0
  S  S19  1  0.675  0.250  0.600  1.0
  S  S20  1  0.272  0.250  0.941  1.0
  S  S21  1  0.728  0.750  0.059  1.0
  S  S22  1  0.772  0.750  0.559  1.0
  S  S23  1  0.228  0.250  0.441  1.0
  S  S24  1  0.271  0.037  0.154  1.0
  S  S25  1  0.729  0.963  0.846  1.0
  S  S26  1  0.771  0.963  0.346  1.0
  S  S27  1  0.229  0.037  0.654  1.0
  S  S28  1  0.729  0.537  0.846  1.0
  S  S29  1  0.271  0.463  0.154  1.0
  S  S30  1  0.229  0.463  0.654  1.0
  S  S31  1  0.771  0.537  0.346  1.0
[/CIF]
.