The crystal structure described by Li3FeS3 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 two equivalent S(1) and two equivalent S(3) atoms. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form distorted LiS4 trigonal pyramids that share corners with four equivalent Fe(1)Li2S4 tetrahedra, corners with two equivalent Li(2)S4 trigonal pyramids, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to two equivalent Fe(1), one S(3), two equivalent S(1), and two equivalent S(2) atoms. Fe(1) is bonded to two equivalent Li(3), one S(1), one S(3), and two equivalent S(2) atoms to form distorted FeLi2S4 tetrahedra that share corners with two equivalent S(1)Li6Fe pentagonal bipyramids, corners with two equivalent S(3)Li5Fe pentagonal pyramids, corners with two equivalent Fe(1)Li2S4 tetrahedra, corners with four equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one S(1)Li6Fe pentagonal bipyramid, and  an edgeedge with one Fe(1)Li2S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form distorted SLi6Fe pentagonal bipyramids that share corners with two equivalent S(1)Li6Fe pentagonal bipyramids, corners with three equivalent S(3)Li5Fe pentagonal pyramids, corners with two equivalent Fe(1)Li2S4 tetrahedra, edges with two equivalent S(1)Li6Fe pentagonal bipyramids, edges with four equivalent S(3)Li5Fe pentagonal pyramids, and  an edgeedge with one Fe(1)Li2S4 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Li(3) and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted SLi5Fe pentagonal pyramids that share corners with three equivalent S(1)Li6Fe pentagonal bipyramids, corners with two equivalent Fe(1)Li2S4 tetrahedra, edges with four equivalent S(1)Li6Fe pentagonal bipyramids, and edges with two equivalent S(3)Li5Fe pentagonal pyramids. is represented by the CIF file [CIF]
data_Li3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.300
_cell_length_b   6.576
_cell_length_c   12.953
_cell_angle_alpha   62.085
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.135
_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  0.499  0.960  0.386  1.0
  Li  Li1  1  0.005  0.904  0.394  1.0
  Li  Li2  1  0.505  0.470  0.788  1.0
  Li  Li3  1  0.005  0.530  0.712  1.0
  Li  Li4  1  0.505  0.096  0.106  1.0
  Li  Li5  1  0.999  0.040  0.114  1.0
  Li  Li6  1  0.001  0.960  0.886  1.0
  Li  Li7  1  0.495  0.904  0.894  1.0
  Li  Li8  1  0.995  0.470  0.288  1.0
  Li  Li9  1  0.495  0.530  0.212  1.0
  Li  Li10  1  0.995  0.096  0.606  1.0
  Li  Li11  1  0.501  0.040  0.614  1.0
  Fe  Fe12  1  0.865  0.496  0.925  1.0
  Fe  Fe13  1  0.365  0.504  0.575  1.0
  Fe  Fe14  1  0.635  0.496  0.425  1.0
  Fe  Fe15  1  0.135  0.504  0.075  1.0
  S  S16  1  0.247  0.190  0.230  1.0
  S  S17  1  0.218  0.495  0.910  1.0
  S  S18  1  0.241  0.826  0.566  1.0
  S  S19  1  0.741  0.174  0.934  1.0
  S  S20  1  0.747  0.810  0.270  1.0
  S  S21  1  0.718  0.505  0.590  1.0
  S  S22  1  0.282  0.495  0.410  1.0
  S  S23  1  0.253  0.190  0.730  1.0
  S  S24  1  0.259  0.826  0.066  1.0
  S  S25  1  0.759  0.174  0.434  1.0
  S  S26  1  0.782  0.505  0.090  1.0
  S  S27  1  0.753  0.810  0.770  1.0
[/CIF]
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The crystal structure described by Li3FeS3 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 two equivalent S(1) and two equivalent S(3) atoms. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form distorted LiS4 trigonal pyramids that share corners with four equivalent Fe(1)Li2S4 tetrahedra, corners with two equivalent Li(2)S4 trigonal pyramids, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to two equivalent Fe(1), one S(3), two equivalent S(1), and two equivalent S(2) atoms. Fe(1) is bonded to two equivalent Li(3), one S(1), one S(3), and two equivalent S(2) atoms to form distorted FeLi2S4 tetrahedra that share corners with two equivalent S(1)Li6Fe pentagonal bipyramids, corners with two equivalent S(3)Li5Fe pentagonal pyramids, corners with two equivalent Fe(1)Li2S4 tetrahedra, corners with four equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one S(1)Li6Fe pentagonal bipyramid, and  an edgeedge with one Fe(1)Li2S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form distorted SLi6Fe pentagonal bipyramids that share corners with two equivalent S(1)Li6Fe pentagonal bipyramids, corners with three equivalent S(3)Li5Fe pentagonal pyramids, corners with two equivalent Fe(1)Li2S4 tetrahedra, edges with two equivalent S(1)Li6Fe pentagonal bipyramids, edges with four equivalent S(3)Li5Fe pentagonal pyramids, and  an edgeedge with one Fe(1)Li2S4 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Li(3) and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted SLi5Fe pentagonal pyramids that share corners with three equivalent S(1)Li6Fe pentagonal bipyramids, corners with two equivalent Fe(1)Li2S4 tetrahedra, edges with four equivalent S(1)Li6Fe pentagonal bipyramids, and edges with two equivalent S(3)Li5Fe pentagonal pyramids. is represented by the CIF file [CIF]
data_Li3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.300
_cell_length_b   6.576
_cell_length_c   12.953
_cell_angle_alpha   62.085
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.135
_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  0.499  0.960  0.386  1.0
  Li  Li1  1  0.005  0.904  0.394  1.0
  Li  Li2  1  0.505  0.470  0.788  1.0
  Li  Li3  1  0.005  0.530  0.712  1.0
  Li  Li4  1  0.505  0.096  0.106  1.0
  Li  Li5  1  0.999  0.040  0.114  1.0
  Li  Li6  1  0.001  0.960  0.886  1.0
  Li  Li7  1  0.495  0.904  0.894  1.0
  Li  Li8  1  0.995  0.470  0.288  1.0
  Li  Li9  1  0.495  0.530  0.212  1.0
  Li  Li10  1  0.995  0.096  0.606  1.0
  Li  Li11  1  0.501  0.040  0.614  1.0
  Fe  Fe12  1  0.865  0.496  0.925  1.0
  Fe  Fe13  1  0.365  0.504  0.575  1.0
  Fe  Fe14  1  0.635  0.496  0.425  1.0
  Fe  Fe15  1  0.135  0.504  0.075  1.0
  S  S16  1  0.247  0.190  0.230  1.0
  S  S17  1  0.218  0.495  0.910  1.0
  S  S18  1  0.241  0.826  0.566  1.0
  S  S19  1  0.741  0.174  0.934  1.0
  S  S20  1  0.747  0.810  0.270  1.0
  S  S21  1  0.718  0.505  0.590  1.0
  S  S22  1  0.282  0.495  0.410  1.0
  S  S23  1  0.253  0.190  0.730  1.0
  S  S24  1  0.259  0.826  0.066  1.0
  S  S25  1  0.759  0.174  0.434  1.0
  S  S26  1  0.782  0.505  0.090  1.0
  S  S27  1  0.753  0.810  0.770  1.0
[/CIF]
.