Each S is bonded to 3 Fe and 1 S. The S-S distance is ||[x,x,x] - [1-x,1-x,1-x]||. The Fe-S distance is ||[x-1/2,x-1/2,x]||. Assume all bond lengths are equal. 3*(2x-1)^2 = 2*(x-1/2)^2 + x^2 18x^2-20x+5 = 0 x = [10-sqrt(10)]/18 = 0.37987