F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 11.207966 25.643584 44.484153 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.30480000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.69520000 -1: X=0.87500000 Y=0.37500000 Z=0.55480000 -1: X=0.12500000 Y=0.12500000 Z=0.94520000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.12500000 Z=0.62500000 MULT= 2 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.37500000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -3: X=0.87500000 Y=0.87500000 Z=0.87500000 Nb NPT= 781 R0=.000010000 RMT= 2.31 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33920000 Y=0.02460000 Z=0.06860000 MULT= 8 ISPLIT= 8 -4: X=0.66080000 Y=0.97540000 Z=0.93140000 -4: X=0.58920000 Y=0.27460000 Z=0.93140000 -4: X=0.91080000 Y=0.22540000 Z=0.06860000 -4: X=0.66080000 Y=0.27460000 Z=0.31860000 -4: X=0.33920000 Y=0.22540000 Z=0.18140000 -4: X=0.91080000 Y=0.02460000 Z=0.18140000 -4: X=0.58920000 Y=0.97540000 Z=0.31860000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000