F LATTICE,NONEQUIV.ATOMS 2 227 Fd-3m MODE OF CALC=RELA unit=bohr 21.051549 21.051549 21.051549 90.000000 90.000000 90.000000 ATOM -1: X=0.24000000 Y=0.24000000 Z=0.24000000 MULT= 8 ISPLIT= 4 -1: X=0.76000000 Y=0.76000000 Z=0.76000000 -1: X=0.76000000 Y=0.49000000 Z=0.49000000 -1: X=0.24000000 Y=0.01000000 Z=0.01000000 -1: X=0.01000000 Y=0.01000000 Z=0.24000000 -1: X=0.49000000 Y=0.49000000 Z=0.76000000 -1: X=0.49000000 Y=0.76000000 Z=0.49000000 -1: X=0.01000000 Y=0.24000000 Z=0.01000000 Sb NPT= 781 R0=.000010000 RMT= 2.24 Z: 51.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.35500000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -2: X=0.64500000 Y=0.87500000 Z=0.87500000 -2: X=0.87500000 Y=0.60500000 Z=0.37500000 -2: X=0.12500000 Y=0.89500000 Z=0.12500000 -2: X=0.12500000 Y=0.35500000 Z=0.12500000 -2: X=0.87500000 Y=0.64500000 Z=0.87500000 -2: X=0.89500000 Y=0.12500000 Z=0.12500000 -2: X=0.60500000 Y=0.37500000 Z=0.87500000 -2: X=0.37500000 Y=0.87500000 Z=0.60500000 -2: X=0.12500000 Y=0.12500000 Z=0.89500000 -2: X=0.12500000 Y=0.12500000 Z=0.35500000 -2: X=0.87500000 Y=0.87500000 Z=0.64500000 O NPT= 781 R0=.000100000 RMT= 1.93 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000