F LATTICE,NONEQUIV.ATOMS 3 70 Fddd MODE OF CALC=RELA unit=bohr 10.952853 19.320182 23.937161 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.44370000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.55630000 Z=0.87500000 -1: X=0.37500000 Y=0.69370000 Z=0.87500000 -1: X=0.12500000 Y=0.80630000 Z=0.12500000 Ag NPT= 781 R0=.000010000 RMT= 2.42 Z: 47.00000 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= 1.36 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=0.26920000 Y=0.03880000 Z=0.05710000 MULT= 8 ISPLIT= 8 -3: X=0.73080000 Y=0.96120000 Z=0.94290000 -3: X=0.51920000 Y=0.28880000 Z=0.94290000 -3: X=0.98080000 Y=0.21120000 Z=0.05710000 -3: X=0.73080000 Y=0.28880000 Z=0.30710000 -3: X=0.26920000 Y=0.21120000 Z=0.19290000 -3: X=0.98080000 Y=0.03880000 Z=0.19290000 -3: X=0.51920000 Y=0.96120000 Z=0.30710000 O NPT= 781 R0=.000100000 RMT= 1.43 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000