Lu3InS6 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. In the third Lu site, Lu(3) is bonded to one S(3), one S(4), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form distorted LuS7 pentagonal bipyramids that share edges with two equivalent In(1)S6 octahedra and edges with two equivalent Lu(3)S7 pentagonal bipyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2) and four equivalent S(6) atoms to form InS6 octahedra that share edges with two equivalent In(1)S6 octahedra and edges with four equivalent Lu(3)S7 pentagonal bipyramids. In the second In site, In(2) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(1) atoms. There are six inequivalent S sites. In the first S site, S(5) is bonded in a 5-coordinate geometry to one Lu(2), two equivalent Lu(1), and two equivalent Lu(3) atoms. In the second S site, S(6) is bonded to one Lu(1), one Lu(2), one Lu(3), and two equivalent In(1) atoms to form SLu3In2 trigonal bipyramids that share  a cornercorner with one S(4)Lu5 trigonal bipyramid, corners with four equivalent S(6)Lu3In2 trigonal bipyramids, corners with three equivalent S(3)Lu3In trigonal pyramids, edges with four equivalent S(2)Lu4In square pyramids,  an edgeedge with one S(6)Lu3In2 trigonal bipyramid, and edges with two equivalent S(4)Lu5 trigonal bipyramids. In the third S site, S(1) is bonded in a 5-coordinate geometry to one Lu(1), two equivalent Lu(2), and two equivalent In(2) atoms. In the fourth S site, S(2) is bonded to two equivalent Lu(2), two equivalent Lu(3), and one In(1) atom to form SLu4In square pyramids that share  a cornercorner with one S(2)Lu4In square pyramid, corners with four equivalent S(4)Lu5 trigonal bipyramids, corners with two equivalent S(3)Lu3In trigonal pyramids, edges with two equivalent S(2)Lu4In square pyramids,  an edgeedge with one S(4)Lu5 trigonal bipyramid, and edges with four equivalent S(6)Lu3In2 trigonal bipyramids. In the fifth S site, S(3) is bonded to one Lu(3), two equivalent Lu(1), and one In(2) atom to form distorted SLu3In trigonal pyramids that share corners with two equivalent S(2)Lu4In square pyramids, corners with two equivalent S(4)Lu5 trigonal bipyramids, corners with three equivalent S(6)Lu3In2 trigonal bipyramids, corners with three equivalent S(3)Lu3In trigonal pyramids, and  a faceface with one S(4)Lu5 trigonal bipyramid. In the sixth S site, S(4) is bonded to one Lu(3), two equivalent Lu(1), and two equivalent Lu(2) atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent S(2)Lu4In square pyramids,  a cornercorner with one S(6)Lu3In2 trigonal bipyramid, corners with two equivalent S(3)Lu3In trigonal pyramids,  an edgeedge with one S(2)Lu4In square pyramid, edges with two equivalent S(6)Lu3In2 trigonal bipyramids, edges with two equivalent S(4)Lu5 trigonal bipyramids, and  a faceface with one S(3)Lu3In trigonal pyramid.
Lu3InS6 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. The Lu(1)-S(1) bond length is 2.82 Å. The Lu(1)-S(6) bond length is 2.78 Å. There is one shorter (2.75 Å) and one longer (2.76 Å) Lu(1)-S(3) bond length. There is one shorter (2.84 Å) and one longer (2.88 Å) Lu(1)-S(4) bond length. There is one shorter (2.80 Å) and one longer (2.82 Å) Lu(1)-S(5) bond length. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to one S(5), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. The Lu(2)-S(5) bond length is 3.00 Å. The Lu(2)-S(6) bond length is 3.00 Å. There is one shorter (2.75 Å) and one longer (2.77 Å) Lu(2)-S(1) bond length. There is one shorter (2.93 Å) and one longer (2.99 Å) Lu(2)-S(2) bond length. There is one shorter (2.70 Å) and one longer (2.73 Å) Lu(2)-S(4) bond length. In the third Lu site, Lu(3) is bonded to one S(3), one S(4), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form distorted LuS7 pentagonal bipyramids that share edges with two equivalent In(1)S6 octahedra and edges with two equivalent Lu(3)S7 pentagonal bipyramids. The Lu(3)-S(3) bond length is 2.69 Å. The Lu(3)-S(4) bond length is 2.87 Å. The Lu(3)-S(6) bond length is 2.86 Å. Both Lu(3)-S(2) bond lengths are 2.78 Å. There is one shorter (2.69 Å) and one longer (2.70 Å) Lu(3)-S(5) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent S(2) and four equivalent S(6) atoms to form InS6 octahedra that share edges with two equivalent In(1)S6 octahedra and edges with four equivalent Lu(3)S7 pentagonal bipyramids. Both In(1)-S(2) bond lengths are 2.60 Å. All In(1)-S(6) bond lengths are 2.60 Å. In the second In site, In(2) is bonded in a 6-coordinate geometry to two equivalent S(3) and four equivalent S(1) atoms. Both In(2)-S(3) bond lengths are 2.46 Å. There are two shorter (2.55 Å) and two longer (3.09 Å) In(2)-S(1) bond lengths. There are six inequivalent S sites. In the first S site, S(5) is bonded in a 5-coordinate geometry to one Lu(2), two equivalent Lu(1), and two equivalent Lu(3) atoms. In the second S site, S(6) is bonded to one Lu(1), one Lu(2), one Lu(3), and two equivalent In(1) atoms to form SLu3In2 trigonal bipyramids that share  a cornercorner with one S(4)Lu5 trigonal bipyramid, corners with four equivalent S(6)Lu3In2 trigonal bipyramids, corners with three equivalent S(3)Lu3In trigonal pyramids, edges with four equivalent S(2)Lu4In square pyramids,  an edgeedge with one S(6)Lu3In2 trigonal bipyramid, and edges with two equivalent S(4)Lu5 trigonal bipyramids. In the third S site, S(1) is bonded in a 5-coordinate geometry to one Lu(1), two equivalent Lu(2), and two equivalent In(2) atoms. In the fourth S site, S(2) is bonded to two equivalent Lu(2), two equivalent Lu(3), and one In(1) atom to form SLu4In square pyramids that share  a cornercorner with one S(2)Lu4In square pyramid, corners with four equivalent S(4)Lu5 trigonal bipyramids, corners with two equivalent S(3)Lu3In trigonal pyramids, edges with two equivalent S(2)Lu4In square pyramids,  an edgeedge with one S(4)Lu5 trigonal bipyramid, and edges with four equivalent S(6)Lu3In2 trigonal bipyramids. In the fifth S site, S(3) is bonded to one Lu(3), two equivalent Lu(1), and one In(2) atom to form distorted SLu3In trigonal pyramids that share corners with two equivalent S(2)Lu4In square pyramids, corners with two equivalent S(4)Lu5 trigonal bipyramids, corners with three equivalent S(6)Lu3In2 trigonal bipyramids, corners with three equivalent S(3)Lu3In trigonal pyramids, and  a faceface with one S(4)Lu5 trigonal bipyramid. In the sixth S site, S(4) is bonded to one Lu(3), two equivalent Lu(1), and two equivalent Lu(2) atoms to form distorted SLu5 trigonal bipyramids that share corners with four equivalent S(2)Lu4In square pyramids,  a cornercorner with one S(6)Lu3In2 trigonal bipyramid, corners with two equivalent S(3)Lu3In trigonal pyramids,  an edgeedge with one S(2)Lu4In square pyramid, edges with two equivalent S(6)Lu3In2 trigonal bipyramids, edges with two equivalent S(4)Lu5 trigonal bipyramids, and  a faceface with one S(3)Lu3In trigonal pyramid.