PYRRHOTITE [6], structure type -
nickeline
Atomic Positions
N/N
x/a
y/b
z/c
B(j)
Occupancy
1
0.0000
0.0000
0.0000
0.0000
Fe
2
0.3333
0.6667
0.2500
0.0000
(S)=0.9500, Fe=0.0500