Fe2 P2 S6
1.0
5.912224 0.000000 0.001075
2.956112 5.140167 0.000537
0.004211 0.000000 23.189627
Fe P S
2 2 6
direct
0.668807 0.662386 0.500000 Fe
0.331193 0.337614 0.500000 Fe
0.999334 0.000000 0.452454 P
0.000666 0.000000 0.547546 P
0.000113 0.335150 0.431765 S
0.664737 0.335150 0.568235 S
0.337096 0.000000 0.567877 S
0.662904 0.000000 0.432123 S
0.999887 0.664850 0.568235 S
0.335263 0.664850 0.431765 S
