CaIn crystallizes in the tetragonal I4/mmm space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the second Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the third Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. In the fourth Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. In the fifth Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the sixth Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. In the seventh Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. There are seven inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the second In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the third In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the fourth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the fifth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the sixth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. In the seventh In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms.
CaIn crystallizes in the tetragonal I4/mmm space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. All Ca(1)-In(1,1,1,1,1,1,1) bond lengths are 3.36 Å. In the second Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. All Ca(1)-In(1,1,1,1,1,1,1) bond lengths are 3.36 Å. In the third Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) Ca(2)-In(1,1,1,1,1,1,1) bond lengths. In the fourth Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) Ca(2)-In(1,1,1,1,1,1,1) bond lengths. In the fifth Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. All Ca(1)-In(1,1,1,1,1,1,1) bond lengths are 3.36 Å. In the sixth Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to eight In(1,1,1,1,1,1,1) atoms. All Ca(1)-In(1,1,1,1,1,1,1) bond lengths are 3.36 Å. In the seventh Ca site, Ca(2) is bonded in a 8-coordinate geometry to eight In(1,1,1,1,1,1,1) atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) Ca(2)-In(1,1,1,1,1,1,1) bond lengths. There are seven inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. Both In(1)-In(1,1) bond lengths are 3.19 Å. In the second In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. The In(1)-In(1) bond length is 3.19 Å. In the third In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. Both In(1)-In(1,1) bond lengths are 3.19 Å. In the fourth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. The In(1)-In(1) bond length is 3.19 Å. In the fifth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. The In(1)-In(1) bond length is 3.19 Å. In the sixth In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms. The In(1)-In(1) bond length is 3.19 Å. In the seventh In site, In(1) is bonded in a 10-coordinate geometry to four Ca(1,1,1,1); four Ca(2,2,2); and two In(1,1) atoms.