CaYbInS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form CaS6 octahedra that share corners with four equivalent Ca(1)S6 octahedra, corners with four equivalent Yb(1)S6 octahedra, corners with four equivalent In(1)S4 tetrahedra, edges with two equivalent Yb(1)S6 octahedra, and  an edgeedge with one In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. Yb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form YbS6 octahedra that share corners with four equivalent Ca(1)S6 octahedra, corners with two equivalent In(1)S4 tetrahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Yb(1)S6 octahedra, and edges with two equivalent In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. In(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form InS4 tetrahedra that share corners with two equivalent Yb(1)S6 octahedra, corners with four equivalent Ca(1)S6 octahedra,  an edgeedge with one Ca(1)S6 octahedra, and edges with two equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), two equivalent Yb(1), and one In(1) atom to form distorted corner-sharing SCaYb2In trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), two equivalent Yb(1), and one In(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one Yb(1), and one In(1) atom.
CaYbInS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form CaS6 octahedra that share corners with four equivalent Ca(1)S6 octahedra, corners with four equivalent Yb(1)S6 octahedra, corners with four equivalent In(1)S4 tetrahedra, edges with two equivalent Yb(1)S6 octahedra, and  an edgeedge with one In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Ca(1)-S(1) bond length is 2.86 Å. The Ca(1)-S(2) bond length is 2.81 Å. There are two shorter (2.86 Å) and two longer (2.90 Å) Ca(1)-S(3) bond lengths. Yb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form YbS6 octahedra that share corners with four equivalent Ca(1)S6 octahedra, corners with two equivalent In(1)S4 tetrahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Yb(1)S6 octahedra, and edges with two equivalent In(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. Both Yb(1)-S(1) bond lengths are 2.80 Å. Both Yb(1)-S(2) bond lengths are 2.80 Å. Both Yb(1)-S(3) bond lengths are 2.82 Å. In(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form InS4 tetrahedra that share corners with two equivalent Yb(1)S6 octahedra, corners with four equivalent Ca(1)S6 octahedra,  an edgeedge with one Ca(1)S6 octahedra, and edges with two equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. The In(1)-S(1) bond length is 2.44 Å. The In(1)-S(2) bond length is 2.51 Å. Both In(1)-S(3) bond lengths are 2.49 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), two equivalent Yb(1), and one In(1) atom to form distorted corner-sharing SCaYb2In trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), two equivalent Yb(1), and one In(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one Yb(1), and one In(1) atom.