MgFe2(CuS2)2 crystallizes in the tetragonal P-42m space group. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Fe(2), four equivalent Cu(1), and four equivalent S(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and two equivalent Cu(1) atoms.
MgFe2(CuS2)2 crystallizes in the tetragonal P-42m space group. Mg(1) is bonded in a 10-coordinate geometry to two equivalent Fe(2), four equivalent Cu(1), and four equivalent S(1) atoms. Both Mg(1)-Fe(2) bond lengths are 2.60 Å. All Mg(1)-Cu(1) bond lengths are 2.67 Å. All Mg(1)-S(1) bond lengths are 2.43 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. All Fe(1)-S(1) bond lengths are 2.16 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. All Fe(2)-S(1) bond lengths are 2.23 Å. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent S(1) atoms. All Cu(1)-S(1) bond lengths are 2.40 Å. S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and two equivalent Cu(1) atoms.