CsIn3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Cs(2), four equivalent In(3), and eight equivalent In(2) atoms. In the second Cs site, Cs(2) is bonded in a 15-coordinate geometry to one Cs(2), two equivalent Cs(1), two equivalent In(1), four equivalent In(3), and six equivalent In(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cs(2) and four equivalent In(2) atoms. In the second In site, In(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), one In(1), one In(2), and three equivalent In(3) atoms. In the third In site, In(3) is bonded in a 9-coordinate geometry to one Cs(1), two equivalent Cs(2), three equivalent In(2), and three equivalent In(3) atoms.
CsIn3 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 16-coordinate geometry to four equivalent Cs(2), four equivalent In(3), and eight equivalent In(2) atoms. All Cs(1)-Cs(2) bond lengths are 4.17 Å. All Cs(1)-In(3) bond lengths are 4.02 Å. All Cs(1)-In(2) bond lengths are 4.26 Å. In the second Cs site, Cs(2) is bonded in a 15-coordinate geometry to one Cs(2), two equivalent Cs(1), two equivalent In(1), four equivalent In(3), and six equivalent In(2) atoms. The Cs(2)-Cs(2) bond length is 4.15 Å. Both Cs(2)-In(1) bond lengths are 4.17 Å. All Cs(2)-In(3) bond lengths are 4.18 Å. There are four shorter (4.19 Å) and two longer (4.24 Å) Cs(2)-In(2) bond lengths. There are three inequivalent In sites. In the first In site, In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cs(2) and four equivalent In(2) atoms. All In(1)-In(2) bond lengths are 2.85 Å. In the second In site, In(2) is bonded in a 10-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), one In(1), one In(2), and three equivalent In(3) atoms. The In(2)-In(2) bond length is 2.81 Å. There is one shorter (2.96 Å) and two longer (3.15 Å) In(2)-In(3) bond lengths. In the third In site, In(3) is bonded in a 9-coordinate geometry to one Cs(1), two equivalent Cs(2), three equivalent In(2), and three equivalent In(3) atoms. There is one shorter (2.96 Å) and two longer (3.12 Å) In(3)-In(3) bond lengths.