F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 11.070394 18.545394 23.241742 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.44180000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.55820000 Z=0.87500000 -1: X=0.37500000 Y=0.69180000 Z=0.87500000 -1: X=0.12500000 Y=0.80820000 Z=0.12500000 Na NPT= 781 R0=.000100000 RMT= 2.20 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.87500000 S NPT= 781 R0=.000100000 RMT= 1.35 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26930000 Y=0.03520000 Z=0.05820000 MULT= 8 ISPLIT= 8 -3: X=0.73070000 Y=0.96480000 Z=0.94180000 -3: X=0.51930000 Y=0.28520000 Z=0.94180000 -3: X=0.98070000 Y=0.21480000 Z=0.05820000 -3: X=0.73070000 Y=0.28520000 Z=0.30820000 -3: X=0.26930000 Y=0.21480000 Z=0.19180000 -3: X=0.98070000 Y=0.03520000 Z=0.19180000 -3: X=0.51930000 Y=0.96480000 Z=0.30820000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000