F LATTICE,NONEQUIV.ATOMS 2 227 Fd-3m MODE OF CALC=RELA unit=bohr 18.468105 18.468105 18.468105 90.000000 90.000000 90.000000 ATOM -1: X=0.31820000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT= 8 -1: X=0.68180000 Y=0.87500000 Z=0.87500000 -1: X=0.87500000 Y=0.56820000 Z=0.37500000 -1: X=0.12500000 Y=0.93180000 Z=0.12500000 -1: X=0.12500000 Y=0.31820000 Z=0.12500000 -1: X=0.87500000 Y=0.68180000 Z=0.87500000 -1: X=0.93180000 Y=0.12500000 Z=0.12500000 -1: X=0.56820000 Y=0.37500000 Z=0.87500000 -1: X=0.37500000 Y=0.87500000 Z=0.56820000 -1: X=0.12500000 Y=0.12500000 Z=0.93180000 -1: X=0.12500000 Y=0.12500000 Z=0.31820000 -1: X=0.87500000 Y=0.87500000 Z=0.68180000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.24358000 Y=0.24358000 Z=0.24358000 MULT= 8 ISPLIT= 4 -2: X=0.75642000 Y=0.75642000 Z=0.75642000 -2: X=0.75642000 Y=0.49358000 Z=0.49358000 -2: X=0.24358000 Y=0.00642000 Z=0.00642000 -2: X=0.00642000 Y=0.00642000 Z=0.24358000 -2: X=0.49358000 Y=0.49358000 Z=0.75642000 -2: X=0.49358000 Y=0.75642000 Z=0.49358000 -2: X=0.00642000 Y=0.24358000 Z=0.00642000 As NPT= 781 R0=.000050000 RMT= 1.77 Z: 33.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503