Fe as CRYSTAL suggests
CRYSTAL
0 0 0
229
2.77687376
1
26 0.    0.    0.
SLABCUT
1 1 0
1 5
SUPERCEL
4 0
0 2
KEEPSYMM
FRACTION
ATOMINSE
8
6 0.00 0.00 5.60
8 0.00 0.00 6.80
6 0.45 0.50 5.60
8 0.45 0.50 6.80
6 0.55 0.00 5.60
8 0.55 0.00 6.80
6 -0.05 0.50 5.60
8 -0.05 0.50 6.80
BREAKSYM
ATOMREMO
12
46 48 50 52 54 56 58 60 62 64 66 68
KEEPSYMM
FRACTION
ATOMDISP
6
 1	-2.325084067852E-19	 0.000000000000E+00	 1.611629384200E-02
 2	 0.000000000000E+00	 0.000000000000E+00	 1.608638204300E-02
 3	 7.452893799997E-06	 9.317199397871E-06	 1.614616141200E-02
 4	 4.804609699982E-06	-9.999931868307E-01	 1.613214521400E-02
 5	 0.000000000000E+00	 0.000000000000E+00	 1.599821707400E-02
 6	 0.000000000000E+00	 0.000000000000E+00	 1.615879064500E-02
TESTGEOM
EXTPRT
END