F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 11.608588 27.015525 46.445689 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.56131000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.43869000 -1: X=0.87500000 Y=0.37500000 Z=0.81131000 -1: X=0.12500000 Y=0.12500000 Z=0.68869000 Au NPT= 781 R0=.000005000 RMT= 2.44 Z: 79.00000 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=0.30719000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.69281000 -2: X=0.87500000 Y=0.37500000 Z=0.55719000 -2: X=0.12500000 Y=0.12500000 Z=0.94281000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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 Sn NPT= 781 R0=.000010000 RMT= 2.50 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33410000 Y=0.02350000 Z=0.06636000 MULT= 8 ISPLIT= 8 -4: X=0.66590000 Y=0.97650000 Z=0.93364000 -4: X=0.58410000 Y=0.27350000 Z=0.93364000 -4: X=0.91590000 Y=0.22650000 Z=0.06636000 -4: X=0.66590000 Y=0.27350000 Z=0.31636000 -4: X=0.33410000 Y=0.22650000 Z=0.18364000 -4: X=0.91590000 Y=0.02350000 Z=0.18364000 -4: X=0.58410000 Y=0.97650000 Z=0.31636000 S NPT= 781 R0=.000100000 RMT= 1.89 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000