Nd6TiInS12 crystallizes in the orthorhombic Pnnm space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Nd site, Nd(2) is bonded to one S(4), one S(5), one S(6), two equivalent S(1), and two equivalent S(3) atoms to form distorted NdS7 pentagonal bipyramids that share  a cornercorner with one Ti(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent Nd(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one S(2), one S(5), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. Ti(1) is bonded to two equivalent S(6) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with two equivalent Nd(2)S7 pentagonal bipyramids and edges with two equivalent Ti(1)S6 octahedra. In(1) is bonded to two equivalent S(3) and four equivalent S(5) atoms to form InS6 octahedra that share edges with two equivalent In(1)S6 octahedra and edges with four equivalent Nd(2)S7 pentagonal bipyramids. There are six inequivalent S sites. In the first S site, S(5) is bonded to one Nd(1), one Nd(2), one Nd(3), and two equivalent In(1) atoms to form distorted SNd3In2 trigonal bipyramids that share  a cornercorner with one S(4)Nd5 square pyramid,  a cornercorner with one S(1)Nd5 trigonal bipyramid, corners with three equivalent S(2)Nd3Ti2 trigonal bipyramids, corners with four equivalent S(5)Nd3In2 trigonal bipyramids, edges with two equivalent S(4)Nd5 square pyramids, edges with four equivalent S(3)Nd4In square pyramids,  an edgeedge with one S(5)Nd3In2 trigonal bipyramid, and edges with two equivalent S(1)Nd5 trigonal bipyramids. In the second S site, S(6) is bonded in a 4-coordinate geometry to one Nd(2), two equivalent Nd(3), and one Ti(1) atom. In the third S site, S(1) is bonded to one Nd(1), two equivalent Nd(2), and two equivalent Nd(3) atoms to form distorted SNd5 trigonal bipyramids that share corners with two equivalent S(4)Nd5 square pyramids, corners with four equivalent S(3)Nd4In square pyramids,  a cornercorner with one S(5)Nd3In2 trigonal bipyramid,  an edgeedge with one S(3)Nd4In square pyramid, edges with three equivalent S(4)Nd5 square pyramids, edges with two equivalent S(5)Nd3In2 trigonal bipyramids, edges with two equivalent S(2)Nd3Ti2 trigonal bipyramids, and edges with two equivalent S(1)Nd5 trigonal bipyramids. In the fourth S site, S(2) is bonded to one Nd(3), two equivalent Nd(1), and two equivalent Ti(1) atoms to form distorted SNd3Ti2 trigonal bipyramids that share corners with two equivalent S(3)Nd4In square pyramids, corners with four equivalent S(4)Nd5 square pyramids, corners with two equivalent S(2)Nd3Ti2 trigonal bipyramids, corners with three equivalent S(5)Nd3In2 trigonal bipyramids,  an edgeedge with one S(3)Nd4In square pyramid,  an edgeedge with one S(4)Nd5 square pyramid, edges with two equivalent S(1)Nd5 trigonal bipyramids, and edges with three equivalent S(2)Nd3Ti2 trigonal bipyramids. In the fifth S site, S(3) is bonded to two equivalent Nd(1), two equivalent Nd(2), and one In(1) atom to form SNd4In square pyramids that share  a cornercorner with one S(3)Nd4In square pyramid, corners with four equivalent S(4)Nd5 square pyramids, corners with two equivalent S(2)Nd3Ti2 trigonal bipyramids, corners with four equivalent S(1)Nd5 trigonal bipyramids,  an edgeedge with one S(4)Nd5 square pyramid, edges with two equivalent S(3)Nd4In square pyramids,  an edgeedge with one S(2)Nd3Ti2 trigonal bipyramid,  an edgeedge with one S(1)Nd5 trigonal bipyramid, and edges with four equivalent S(5)Nd3In2 trigonal bipyramids. In the sixth S site, S(4) is bonded to one Nd(2), two equivalent Nd(1), and two equivalent Nd(3) atoms to form SNd5 square pyramids that share corners with four equivalent S(3)Nd4In square pyramids,  a cornercorner with one S(5)Nd3In2 trigonal bipyramid, corners with two equivalent S(1)Nd5 trigonal bipyramids, corners with four equivalent S(2)Nd3Ti2 trigonal bipyramids,  an edgeedge with one S(3)Nd4In square pyramid, edges with two equivalent S(4)Nd5 square pyramids,  an edgeedge with one S(2)Nd3Ti2 trigonal bipyramid, edges with two equivalent S(5)Nd3In2 trigonal bipyramids, and edges with three equivalent S(1)Nd5 trigonal bipyramids.
Nd6TiInS12 crystallizes in the orthorhombic Pnnm space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. The Nd(1)-S(1) bond length is 3.06 Å. The Nd(1)-S(5) bond length is 3.28 Å. Both Nd(1)-S(2) bond lengths are 2.98 Å. Both Nd(1)-S(3) bond lengths are 2.97 Å. Both Nd(1)-S(4) bond lengths are 2.87 Å. In the second Nd site, Nd(2) is bonded to one S(4), one S(5), one S(6), two equivalent S(1), and two equivalent S(3) atoms to form distorted NdS7 pentagonal bipyramids that share  a cornercorner with one Ti(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent Nd(2)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. The Nd(2)-S(4) bond length is 2.89 Å. The Nd(2)-S(5) bond length is 2.96 Å. The Nd(2)-S(6) bond length is 2.84 Å. Both Nd(2)-S(1) bond lengths are 2.83 Å. Both Nd(2)-S(3) bond lengths are 2.88 Å. In the third Nd site, Nd(3) is bonded in a 8-coordinate geometry to one S(2), one S(5), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. The Nd(3)-S(2) bond length is 2.98 Å. The Nd(3)-S(5) bond length is 2.93 Å. Both Nd(3)-S(1) bond lengths are 2.92 Å. Both Nd(3)-S(4) bond lengths are 2.98 Å. Both Nd(3)-S(6) bond lengths are 2.89 Å. Ti(1) is bonded to two equivalent S(6) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with two equivalent Nd(2)S7 pentagonal bipyramids and edges with two equivalent Ti(1)S6 octahedra. Both Ti(1)-S(6) bond lengths are 2.37 Å. All Ti(1)-S(2) bond lengths are 2.58 Å. In(1) is bonded to two equivalent S(3) and four equivalent S(5) atoms to form InS6 octahedra that share edges with two equivalent In(1)S6 octahedra and edges with four equivalent Nd(2)S7 pentagonal bipyramids. Both In(1)-S(3) bond lengths are 2.64 Å. All In(1)-S(5) bond lengths are 2.63 Å. There are six inequivalent S sites. In the first S site, S(5) is bonded to one Nd(1), one Nd(2), one Nd(3), and two equivalent In(1) atoms to form distorted SNd3In2 trigonal bipyramids that share  a cornercorner with one S(4)Nd5 square pyramid,  a cornercorner with one S(1)Nd5 trigonal bipyramid, corners with three equivalent S(2)Nd3Ti2 trigonal bipyramids, corners with four equivalent S(5)Nd3In2 trigonal bipyramids, edges with two equivalent S(4)Nd5 square pyramids, edges with four equivalent S(3)Nd4In square pyramids,  an edgeedge with one S(5)Nd3In2 trigonal bipyramid, and edges with two equivalent S(1)Nd5 trigonal bipyramids. In the second S site, S(6) is bonded in a 4-coordinate geometry to one Nd(2), two equivalent Nd(3), and one Ti(1) atom. In the third S site, S(1) is bonded to one Nd(1), two equivalent Nd(2), and two equivalent Nd(3) atoms to form distorted SNd5 trigonal bipyramids that share corners with two equivalent S(4)Nd5 square pyramids, corners with four equivalent S(3)Nd4In square pyramids,  a cornercorner with one S(5)Nd3In2 trigonal bipyramid,  an edgeedge with one S(3)Nd4In square pyramid, edges with three equivalent S(4)Nd5 square pyramids, edges with two equivalent S(5)Nd3In2 trigonal bipyramids, edges with two equivalent S(2)Nd3Ti2 trigonal bipyramids, and edges with two equivalent S(1)Nd5 trigonal bipyramids. In the fourth S site, S(2) is bonded to one Nd(3), two equivalent Nd(1), and two equivalent Ti(1) atoms to form distorted SNd3Ti2 trigonal bipyramids that share corners with two equivalent S(3)Nd4In square pyramids, corners with four equivalent S(4)Nd5 square pyramids, corners with two equivalent S(2)Nd3Ti2 trigonal bipyramids, corners with three equivalent S(5)Nd3In2 trigonal bipyramids,  an edgeedge with one S(3)Nd4In square pyramid,  an edgeedge with one S(4)Nd5 square pyramid, edges with two equivalent S(1)Nd5 trigonal bipyramids, and edges with three equivalent S(2)Nd3Ti2 trigonal bipyramids. In the fifth S site, S(3) is bonded to two equivalent Nd(1), two equivalent Nd(2), and one In(1) atom to form SNd4In square pyramids that share  a cornercorner with one S(3)Nd4In square pyramid, corners with four equivalent S(4)Nd5 square pyramids, corners with two equivalent S(2)Nd3Ti2 trigonal bipyramids, corners with four equivalent S(1)Nd5 trigonal bipyramids,  an edgeedge with one S(4)Nd5 square pyramid, edges with two equivalent S(3)Nd4In square pyramids,  an edgeedge with one S(2)Nd3Ti2 trigonal bipyramid,  an edgeedge with one S(1)Nd5 trigonal bipyramid, and edges with four equivalent S(5)Nd3In2 trigonal bipyramids. In the sixth S site, S(4) is bonded to one Nd(2), two equivalent Nd(1), and two equivalent Nd(3) atoms to form SNd5 square pyramids that share corners with four equivalent S(3)Nd4In square pyramids,  a cornercorner with one S(5)Nd3In2 trigonal bipyramid, corners with two equivalent S(1)Nd5 trigonal bipyramids, corners with four equivalent S(2)Nd3Ti2 trigonal bipyramids,  an edgeedge with one S(3)Nd4In square pyramid, edges with two equivalent S(4)Nd5 square pyramids,  an edgeedge with one S(2)Nd3Ti2 trigonal bipyramid, edges with two equivalent S(5)Nd3In2 trigonal bipyramids, and edges with three equivalent S(1)Nd5 trigonal bipyramids.