F LATTICE,NONEQUIV.ATOMS 3 225 Fm-3m MODE OF CALC=RELA unit=bohr 18.634589 18.634589 18.634589 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.75000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -3: X=0.76000000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.24000000 Z=0.00000000 -3: X=0.00000000 Y=0.76000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.24000000 -3: X=0.00000000 Y=0.00000000 Z=0.76000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000