F LATTICE,NONEQUIV.ATOMS 4 225 Fm-3m MODE OF CALC=RELA unit=bohr 21.278316 21.278316 21.278316 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 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= 8 -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 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 2 3: X=0.75000000 Y=0.75000000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.45 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -4: X=0.75000000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.25000000 Z=0.00000000 -4: X=0.00000000 Y=0.75000000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.25000000 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.45 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000