Fe2 P2 S6
1.0
5.912044 0.000000 0.000000
2.956022 5.143319 0.000000
0.000000 0.000000 23.158238
Fe P S
2 2 6
direct
0.668816 0.662368 0.500000 Fe
0.331184 0.337632 0.500000 Fe
0.999452 0.000000 0.452587 P
0.000548 0.000000 0.547413 P
0.000174 0.334778 0.431812 S
0.665048 0.334778 0.568188 S
0.336807 0.000000 0.567837 S
0.663193 0.000000 0.432163 S
0.999826 0.665222 0.568188 S
0.334952 0.665222 0.431812 S
