MnFeSi4 crystallizes in the tetragonal P4/mmm space group. Mn(1) is bonded in a body-centered cubic geometry to eight equivalent Si(1) atoms. Fe(1) is bonded in a body-centered cubic geometry to eight equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to four equivalent Mn(1) and one Si(2) atom. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Si(1) atom.
MnFeSi4 crystallizes in the tetragonal P4/mmm space group. Mn(1) is bonded in a body-centered cubic geometry to eight equivalent Si(1) atoms. All Mn(1)-Si(1) bond lengths are 2.38 Å. Fe(1) is bonded in a body-centered cubic geometry to eight equivalent Si(2) atoms. All Fe(1)-Si(2) bond lengths are 2.38 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to four equivalent Mn(1) and one Si(2) atom. The Si(1)-Si(2) bond length is 2.35 Å. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one Si(1) atom.