F LATTICE,NONEQUIV.ATOMS 5 225 Fm-3m MODE OF CALC=RELA unit=bohr 23.678268 23.678268 23.678268 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT=15 -2: X=0.75000000 Y=0.00000000 Z=0.25000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 -2: X=0.00000000 Y=0.75000000 Z=0.25000000 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12200000 Y=0.12200000 Z=0.12200000 MULT= 8 ISPLIT=15 -3: X=0.87800000 Y=0.87800000 Z=0.87800000 -3: X=0.87800000 Y=0.12200000 Z=0.12200000 -3: X=0.12200000 Y=0.87800000 Z=0.87800000 -3: X=0.87800000 Y=0.87800000 Z=0.12200000 -3: X=0.12200000 Y=0.12200000 Z=0.87800000 -3: X=0.12200000 Y=0.87800000 Z=0.12200000 -3: X=0.87800000 Y=0.12200000 Z=0.87800000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32200000 Y=0.32200000 Z=0.32200000 MULT= 8 ISPLIT=15 -4: X=0.67800000 Y=0.67800000 Z=0.67800000 -4: X=0.67800000 Y=0.32200000 Z=0.32200000 -4: X=0.32200000 Y=0.67800000 Z=0.67800000 -4: X=0.67800000 Y=0.67800000 Z=0.32200000 -4: X=0.32200000 Y=0.32200000 Z=0.67800000 -4: X=0.32200000 Y=0.67800000 Z=0.32200000 -4: X=0.67800000 Y=0.32200000 Z=0.67800000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29700000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -5: X=0.70300000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.29700000 Z=0.00000000 -5: X=0.00000000 Y=0.70300000 Z=0.00000000 -5: X=0.00000000 Y=0.00000000 Z=0.29700000 -5: X=0.00000000 Y=0.00000000 Z=0.70300000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000