NbMoS3 crystallizes in the monoclinic P2_1/m space group. Nb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with six equivalent Mo(1)S6 octahedra, edges with six equivalent Nb(1)S6 octahedra, and  a faceface with one Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Mo(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with six equivalent Nb(1)S6 octahedra, edges with four equivalent Mo(1)S6 octahedra, and  a faceface with one Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Mo(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms.
NbMoS3 crystallizes in the monoclinic P2_1/m space group. Nb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with six equivalent Mo(1)S6 octahedra, edges with six equivalent Nb(1)S6 octahedra, and  a faceface with one Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are two shorter (2.59 Å) and one longer (2.80 Å) Nb(1)-S(1) bond length. There are two shorter (2.45 Å) and one longer (2.46 Å) Nb(1)-S(2) bond length. Mo(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with six equivalent Nb(1)S6 octahedra, edges with four equivalent Mo(1)S6 octahedra, and  a faceface with one Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. The Mo(1)-S(2) bond length is 2.57 Å. Both Mo(1)-S(1) bond lengths are 2.63 Å. There is one shorter (2.35 Å) and two longer (2.39 Å) Mo(1)-S(3) bond lengths. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Mo(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms.