CsCaMg6 crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form CsCa2Mg10 cuboctahedra that share corners with six equivalent Cs(1)Ca2Mg10 cuboctahedra, edges with four equivalent Ca(1)Cs2Mg10 cuboctahedra, faces with two equivalent Cs(1)Ca2Mg10 cuboctahedra, and faces with two equivalent Ca(1)Cs2Mg10 cuboctahedra. Ca(1) is bonded to two equivalent Cs(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted CaCs2Mg10 cuboctahedra that share corners with six equivalent Ca(1)Cs2Mg10 cuboctahedra, edges with four equivalent Cs(1)Ca2Mg10 cuboctahedra, faces with two equivalent Cs(1)Ca2Mg10 cuboctahedra, and faces with two equivalent Ca(1)Cs2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Ca(1), one Mg(1), one Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent Mg(1) atoms. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent Ca(1), and two equivalent Mg(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Cs(1) and four equivalent Mg(1) atoms.
CsCaMg6 crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form CsCa2Mg10 cuboctahedra that share corners with six equivalent Cs(1)Ca2Mg10 cuboctahedra, edges with four equivalent Ca(1)Cs2Mg10 cuboctahedra, faces with two equivalent Cs(1)Ca2Mg10 cuboctahedra, and faces with two equivalent Ca(1)Cs2Mg10 cuboctahedra. Both Cs(1)-Ca(1) bond lengths are 3.60 Å. Both Cs(1)-Mg(4) bond lengths are 3.56 Å. All Cs(1)-Mg(1) bond lengths are 3.55 Å. There are two shorter (3.50 Å) and two longer (3.66 Å) Cs(1)-Mg(3) bond lengths. Ca(1) is bonded to two equivalent Cs(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted CaCs2Mg10 cuboctahedra that share corners with six equivalent Ca(1)Cs2Mg10 cuboctahedra, edges with four equivalent Cs(1)Ca2Mg10 cuboctahedra, faces with two equivalent Cs(1)Ca2Mg10 cuboctahedra, and faces with two equivalent Ca(1)Cs2Mg10 cuboctahedra. Both Ca(1)-Mg(2) bond lengths are 3.57 Å. There are two shorter (3.32 Å) and two longer (3.84 Å) Ca(1)-Mg(1) bond lengths. All Ca(1)-Mg(3) bond lengths are 3.42 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Ca(1), one Mg(1), one Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms. The Mg(1)-Mg(1) bond length is 3.16 Å. The Mg(1)-Mg(2) bond length is 3.51 Å. Both Mg(1)-Mg(3) bond lengths are 3.44 Å. Both Mg(1)-Mg(4) bond lengths are 3.37 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent Mg(1) atoms. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent Ca(1), and two equivalent Mg(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Cs(1) and four equivalent Mg(1) atoms.