LiMgIrH6 crystallizes in the cubic P-43m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent H(1) and eight equivalent H(2) atoms to form distorted LiH12 cuboctahedra that share corners with four equivalent Mg(1)H12 cuboctahedra, corners with eight equivalent Li(1)H12 cuboctahedra, faces with two equivalent Li(2)H12 cuboctahedra, faces with four equivalent Mg(2)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. In the second Li site, Li(2) is bonded to twelve equivalent H(2) atoms to form distorted LiH12 cuboctahedra that share corners with twelve equivalent Mg(2)H12 cuboctahedra, faces with six equivalent Li(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to twelve equivalent H(1) atoms to form MgH12 cuboctahedra that share corners with twelve equivalent Li(1)H12 cuboctahedra, faces with six equivalent Mg(2)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. In the second Mg site, Mg(2) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form MgH12 cuboctahedra that share corners with four equivalent Li(2)H12 cuboctahedra, corners with eight equivalent Mg(2)H12 cuboctahedra, faces with two equivalent Mg(1)H12 cuboctahedra, faces with four equivalent Li(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. Ir(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form IrH6 octahedra that share  a faceface with one Li(2)H12 cuboctahedra,  a faceface with one Mg(1)H12 cuboctahedra, faces with three equivalent Li(1)H12 cuboctahedra, and faces with three equivalent Mg(2)H12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded to one Li(1), one Mg(1), two equivalent Mg(2), and one Ir(1) atom to form HLiMg3Ir square pyramids that share corners with nine equivalent H(2)Li3MgIr square pyramids, corners with twelve equivalent H(1)LiMg3Ir square pyramids, edges with two equivalent H(2)Li3MgIr square pyramids, edges with six equivalent H(1)LiMg3Ir square pyramids, faces with two equivalent H(2)Li3MgIr square pyramids, and faces with two equivalent H(1)LiMg3Ir square pyramids. In the second H site, H(2) is bonded to one Li(2), two equivalent Li(1), one Mg(2), and one Ir(1) atom to form distorted HLi3MgIr square pyramids that share corners with nine equivalent H(1)LiMg3Ir square pyramids, corners with twelve equivalent H(2)Li3MgIr square pyramids, edges with two equivalent H(1)LiMg3Ir square pyramids, edges with six equivalent H(2)Li3MgIr square pyramids, faces with two equivalent H(2)Li3MgIr square pyramids, and faces with two equivalent H(1)LiMg3Ir square pyramids.
LiMgIrH6 crystallizes in the cubic P-43m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent H(1) and eight equivalent H(2) atoms to form distorted LiH12 cuboctahedra that share corners with four equivalent Mg(1)H12 cuboctahedra, corners with eight equivalent Li(1)H12 cuboctahedra, faces with two equivalent Li(2)H12 cuboctahedra, faces with four equivalent Mg(2)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. All Li(1)-H(1) bond lengths are 2.33 Å. All Li(1)-H(2) bond lengths are 2.36 Å. In the second Li site, Li(2) is bonded to twelve equivalent H(2) atoms to form distorted LiH12 cuboctahedra that share corners with twelve equivalent Mg(2)H12 cuboctahedra, faces with six equivalent Li(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. All Li(2)-H(2) bond lengths are 2.35 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to twelve equivalent H(1) atoms to form MgH12 cuboctahedra that share corners with twelve equivalent Li(1)H12 cuboctahedra, faces with six equivalent Mg(2)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. All Mg(1)-H(1) bond lengths are 2.38 Å. In the second Mg site, Mg(2) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form MgH12 cuboctahedra that share corners with four equivalent Li(2)H12 cuboctahedra, corners with eight equivalent Mg(2)H12 cuboctahedra, faces with two equivalent Mg(1)H12 cuboctahedra, faces with four equivalent Li(1)H12 cuboctahedra, and faces with four equivalent Ir(1)H6 octahedra. All Mg(2)-H(2) bond lengths are 2.36 Å. All Mg(2)-H(1) bond lengths are 2.36 Å. Ir(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form IrH6 octahedra that share  a faceface with one Li(2)H12 cuboctahedra,  a faceface with one Mg(1)H12 cuboctahedra, faces with three equivalent Li(1)H12 cuboctahedra, and faces with three equivalent Mg(2)H12 cuboctahedra. All Ir(1)-H(1) bond lengths are 1.67 Å. All Ir(1)-H(2) bond lengths are 1.67 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to one Li(1), one Mg(1), two equivalent Mg(2), and one Ir(1) atom to form HLiMg3Ir square pyramids that share corners with nine equivalent H(2)Li3MgIr square pyramids, corners with twelve equivalent H(1)LiMg3Ir square pyramids, edges with two equivalent H(2)Li3MgIr square pyramids, edges with six equivalent H(1)LiMg3Ir square pyramids, faces with two equivalent H(2)Li3MgIr square pyramids, and faces with two equivalent H(1)LiMg3Ir square pyramids. In the second H site, H(2) is bonded to one Li(2), two equivalent Li(1), one Mg(2), and one Ir(1) atom to form distorted HLi3MgIr square pyramids that share corners with nine equivalent H(1)LiMg3Ir square pyramids, corners with twelve equivalent H(2)Li3MgIr square pyramids, edges with two equivalent H(1)LiMg3Ir square pyramids, edges with six equivalent H(2)Li3MgIr square pyramids, faces with two equivalent H(2)Li3MgIr square pyramids, and faces with two equivalent H(1)LiMg3Ir square pyramids.