The material structure described by La4In5S13 crystallizes in the orthorhombic Pbam space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(6), and two equivalent S(7) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(4), one S(5), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(7), and two equivalent S(5) atoms. In the second In site, In(2) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third In site, In(3) is bonded to two equivalent S(4) and four equivalent S(3) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are seven inequivalent S sites. In the first S site, S(5) is bonded to one La(1), one La(2), and two equivalent In(1) atoms to form distorted SLa2In2 tetrahedra that share corners with two equivalent S(7)La4In square pyramids, corners with two equivalent S(5)La2In2 tetrahedra, corners with four equivalent S(2)La2In2 tetrahedra,  a cornercorner with one S(4)LaIn3 trigonal pyramid, edges with two equivalent S(7)La4In square pyramids, and edges with two equivalent S(6)La4In trigonal bipyramids. In the second S site, S(6) is bonded to two equivalent La(1), two equivalent La(2), and one In(2) atom to form distorted SLa4In trigonal bipyramids that share corners with four equivalent S(7)La4In square pyramids, corners with three equivalent S(2)La2In2 tetrahedra, edges with two equivalent S(7)La4In square pyramids,  an edgeedge with one S(2)La2In2 tetrahedra, edges with two equivalent S(5)La2In2 tetrahedra, edges with two equivalent S(6)La4In trigonal bipyramids, and edges with two equivalent S(4)LaIn3 trigonal pyramids. In the third S site, S(7) is bonded to two equivalent La(1), two equivalent La(2), and one In(1) atom to form distorted SLa4In square pyramids that share corners with two equivalent S(5)La2In2 tetrahedra, corners with three equivalent S(2)La2In2 tetrahedra, corners with four equivalent S(6)La4In trigonal bipyramids, corners with two equivalent S(4)LaIn3 trigonal pyramids, edges with two equivalent S(7)La4In square pyramids,  an edgeedge with one S(2)La2In2 tetrahedra, edges with two equivalent S(5)La2In2 tetrahedra, and edges with two equivalent S(6)La4In trigonal bipyramids. In the fourth S site, S(1) is bonded in a distorted square co-planar geometry to two equivalent La(1) and four equivalent In(2) atoms. In the fifth S site, S(2) is bonded to two equivalent La(1), one In(1), and one In(2) atom to form SLa2In2 tetrahedra that share corners with three equivalent S(7)La4In square pyramids, corners with two equivalent S(2)La2In2 tetrahedra, corners with four equivalent S(5)La2In2 tetrahedra, corners with three equivalent S(6)La4In trigonal bipyramids, corners with two equivalent S(4)LaIn3 trigonal pyramids,  an edgeedge with one S(7)La4In square pyramid, and  an edgeedge with one S(6)La4In trigonal bipyramid. In the sixth S site, S(3) is bonded in a 5-coordinate geometry to two equivalent La(2), one In(1), and two equivalent In(3) atoms. In the seventh S site, S(4) is bonded to one La(2), one In(3), and two equivalent In(2) atoms to form distorted SLaIn3 trigonal pyramids that share corners with two equivalent S(7)La4In square pyramids,  a cornercorner with one S(5)La2In2 tetrahedra, corners with two equivalent S(2)La2In2 tetrahedra, corners with three equivalent S(4)LaIn3 trigonal pyramids, and edges with two equivalent S(6)La4In trigonal bipyramids. is represented by the CIF file [CIF]
data_La4In5S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.046
_cell_length_b   11.990
_cell_length_c   21.874
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1061.128
_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
  La  La0  1  0.000  0.519  0.168  1.0
  La  La1  1  0.000  0.481  0.832  1.0
  La  La2  1  0.000  0.019  0.332  1.0
  La  La3  1  0.000  0.981  0.668  1.0
  La  La4  1  0.000  0.665  0.343  1.0
  La  La5  1  0.000  0.335  0.657  1.0
  La  La6  1  0.000  0.165  0.157  1.0
  La  La7  1  0.000  0.835  0.843  1.0
  In  In8  1  0.500  0.848  0.171  1.0
  In  In9  1  0.500  0.152  0.829  1.0
  In  In10  1  0.500  0.348  0.329  1.0
  In  In11  1  0.500  0.652  0.671  1.0
  In  In12  1  0.500  0.655  0.993  1.0
  In  In13  1  0.500  0.345  0.007  1.0
  In  In14  1  0.500  0.155  0.507  1.0
  In  In15  1  0.500  0.845  0.493  1.0
  In  In16  1  0.000  0.000  0.000  1.0
  In  In17  1  0.000  0.500  0.500  1.0
  S  S18  1  0.000  0.500  0.000  1.0
  S  S19  1  0.000  0.000  0.500  1.0
  S  S20  1  0.500  0.664  0.113  1.0
  S  S21  1  0.500  0.336  0.887  1.0
  S  S22  1  0.500  0.164  0.387  1.0
  S  S23  1  0.500  0.836  0.613  1.0
  S  S24  1  0.500  0.000  0.090  1.0
  S  S25  1  0.500  1.000  0.910  1.0
  S  S26  1  0.500  0.500  0.410  1.0
  S  S27  1  0.500  0.500  0.590  1.0
  S  S28  1  0.000  0.797  0.979  1.0
  S  S29  1  0.000  0.203  0.021  1.0
  S  S30  1  0.000  0.297  0.521  1.0
  S  S31  1  0.000  0.703  0.479  1.0
  S  S32  1  0.000  0.827  0.237  1.0
  S  S33  1  0.000  0.173  0.763  1.0
  S  S34  1  0.000  0.327  0.263  1.0
  S  S35  1  0.000  0.673  0.737  1.0
  S  S36  1  0.500  0.846  0.367  1.0
  S  S37  1  0.500  0.154  0.633  1.0
  S  S38  1  0.500  0.346  0.133  1.0
  S  S39  1  0.500  0.654  0.867  1.0
  S  S40  1  0.500  0.926  0.762  1.0
  S  S41  1  0.500  0.074  0.238  1.0
  S  S42  1  0.500  0.426  0.738  1.0
  S  S43  1  0.500  0.574  0.262  1.0
[/CIF]
.
The material structure described by La4In5S13 crystallizes in the orthorhombic Pbam space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(6), and two equivalent S(7) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(4), one S(5), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(7), and two equivalent S(5) atoms. In the second In site, In(2) is bonded to one S(2), one S(6), two equivalent S(1), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third In site, In(3) is bonded to two equivalent S(4) and four equivalent S(3) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are seven inequivalent S sites. In the first S site, S(5) is bonded to one La(1), one La(2), and two equivalent In(1) atoms to form distorted SLa2In2 tetrahedra that share corners with two equivalent S(7)La4In square pyramids, corners with two equivalent S(5)La2In2 tetrahedra, corners with four equivalent S(2)La2In2 tetrahedra,  a cornercorner with one S(4)LaIn3 trigonal pyramid, edges with two equivalent S(7)La4In square pyramids, and edges with two equivalent S(6)La4In trigonal bipyramids. In the second S site, S(6) is bonded to two equivalent La(1), two equivalent La(2), and one In(2) atom to form distorted SLa4In trigonal bipyramids that share corners with four equivalent S(7)La4In square pyramids, corners with three equivalent S(2)La2In2 tetrahedra, edges with two equivalent S(7)La4In square pyramids,  an edgeedge with one S(2)La2In2 tetrahedra, edges with two equivalent S(5)La2In2 tetrahedra, edges with two equivalent S(6)La4In trigonal bipyramids, and edges with two equivalent S(4)LaIn3 trigonal pyramids. In the third S site, S(7) is bonded to two equivalent La(1), two equivalent La(2), and one In(1) atom to form distorted SLa4In square pyramids that share corners with two equivalent S(5)La2In2 tetrahedra, corners with three equivalent S(2)La2In2 tetrahedra, corners with four equivalent S(6)La4In trigonal bipyramids, corners with two equivalent S(4)LaIn3 trigonal pyramids, edges with two equivalent S(7)La4In square pyramids,  an edgeedge with one S(2)La2In2 tetrahedra, edges with two equivalent S(5)La2In2 tetrahedra, and edges with two equivalent S(6)La4In trigonal bipyramids. In the fourth S site, S(1) is bonded in a distorted square co-planar geometry to two equivalent La(1) and four equivalent In(2) atoms. In the fifth S site, S(2) is bonded to two equivalent La(1), one In(1), and one In(2) atom to form SLa2In2 tetrahedra that share corners with three equivalent S(7)La4In square pyramids, corners with two equivalent S(2)La2In2 tetrahedra, corners with four equivalent S(5)La2In2 tetrahedra, corners with three equivalent S(6)La4In trigonal bipyramids, corners with two equivalent S(4)LaIn3 trigonal pyramids,  an edgeedge with one S(7)La4In square pyramid, and  an edgeedge with one S(6)La4In trigonal bipyramid. In the sixth S site, S(3) is bonded in a 5-coordinate geometry to two equivalent La(2), one In(1), and two equivalent In(3) atoms. In the seventh S site, S(4) is bonded to one La(2), one In(3), and two equivalent In(2) atoms to form distorted SLaIn3 trigonal pyramids that share corners with two equivalent S(7)La4In square pyramids,  a cornercorner with one S(5)La2In2 tetrahedra, corners with two equivalent S(2)La2In2 tetrahedra, corners with three equivalent S(4)LaIn3 trigonal pyramids, and edges with two equivalent S(6)La4In trigonal bipyramids. is represented by the CIF file [CIF]
data_La4In5S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.046
_cell_length_b   11.990
_cell_length_c   21.874
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1061.128
_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
  La  La0  1  0.000  0.519  0.168  1.0
  La  La1  1  0.000  0.481  0.832  1.0
  La  La2  1  0.000  0.019  0.332  1.0
  La  La3  1  0.000  0.981  0.668  1.0
  La  La4  1  0.000  0.665  0.343  1.0
  La  La5  1  0.000  0.335  0.657  1.0
  La  La6  1  0.000  0.165  0.157  1.0
  La  La7  1  0.000  0.835  0.843  1.0
  In  In8  1  0.500  0.848  0.171  1.0
  In  In9  1  0.500  0.152  0.829  1.0
  In  In10  1  0.500  0.348  0.329  1.0
  In  In11  1  0.500  0.652  0.671  1.0
  In  In12  1  0.500  0.655  0.993  1.0
  In  In13  1  0.500  0.345  0.007  1.0
  In  In14  1  0.500  0.155  0.507  1.0
  In  In15  1  0.500  0.845  0.493  1.0
  In  In16  1  0.000  0.000  0.000  1.0
  In  In17  1  0.000  0.500  0.500  1.0
  S  S18  1  0.000  0.500  0.000  1.0
  S  S19  1  0.000  0.000  0.500  1.0
  S  S20  1  0.500  0.664  0.113  1.0
  S  S21  1  0.500  0.336  0.887  1.0
  S  S22  1  0.500  0.164  0.387  1.0
  S  S23  1  0.500  0.836  0.613  1.0
  S  S24  1  0.500  0.000  0.090  1.0
  S  S25  1  0.500  1.000  0.910  1.0
  S  S26  1  0.500  0.500  0.410  1.0
  S  S27  1  0.500  0.500  0.590  1.0
  S  S28  1  0.000  0.797  0.979  1.0
  S  S29  1  0.000  0.203  0.021  1.0
  S  S30  1  0.000  0.297  0.521  1.0
  S  S31  1  0.000  0.703  0.479  1.0
  S  S32  1  0.000  0.827  0.237  1.0
  S  S33  1  0.000  0.173  0.763  1.0
  S  S34  1  0.000  0.327  0.263  1.0
  S  S35  1  0.000  0.673  0.737  1.0
  S  S36  1  0.500  0.846  0.367  1.0
  S  S37  1  0.500  0.154  0.633  1.0
  S  S38  1  0.500  0.346  0.133  1.0
  S  S39  1  0.500  0.654  0.867  1.0
  S  S40  1  0.500  0.926  0.762  1.0
  S  S41  1  0.500  0.074  0.238  1.0
  S  S42  1  0.500  0.426  0.738  1.0
  S  S43  1  0.500  0.574  0.262  1.0
[/CIF]
.