B LATTICE,NONEQUIV.ATOMS 4 230 Ia-3d MODE OF CALC=RELA unit=bohr 22.223179 22.223179 22.223179 90.000000 90.000000 90.000000 ATOM -1: X=0.09850000 Y=0.20450000 Z=0.28700000 MULT=48 ISPLIT= 8 -1: X=0.90150000 Y=0.79550000 Z=0.71300000 -1: X=0.04550000 Y=0.84850000 Z=0.53700000 -1: X=0.45450000 Y=0.65150000 Z=0.96300000 -1: X=0.09850000 Y=0.79550000 Z=0.21300000 -1: X=0.90150000 Y=0.20450000 Z=0.78700000 -1: X=0.28700000 Y=0.09850000 Z=0.20450000 -1: X=0.71300000 Y=0.90150000 Z=0.79550000 -1: X=0.90150000 Y=0.29550000 Z=0.28700000 -1: X=0.09850000 Y=0.70450000 Z=0.71300000 -1: X=0.45450000 Y=0.84850000 Z=0.46300000 -1: X=0.04550000 Y=0.65150000 Z=0.03700000 -1: X=0.15150000 Y=0.03700000 Z=0.45450000 -1: X=0.34850000 Y=0.46300000 Z=0.04550000 -1: X=0.45450000 Y=0.15150000 Z=0.03700000 -1: X=0.04550000 Y=0.34850000 Z=0.46300000 -1: X=0.90150000 Y=0.70450000 Z=0.21300000 -1: X=0.09850000 Y=0.29550000 Z=0.78700000 -1: X=0.71300000 Y=0.40150000 Z=0.20450000 -1: X=0.28700000 Y=0.59850000 Z=0.79550000 -1: X=0.04550000 Y=0.15150000 Z=0.96300000 -1: X=0.45450000 Y=0.34850000 Z=0.53700000 -1: X=0.34850000 Y=0.96300000 Z=0.95450000 -1: X=0.15150000 Y=0.53700000 Z=0.54550000 -1: X=0.28700000 Y=0.90150000 Z=0.29550000 -1: X=0.71300000 Y=0.09850000 Z=0.70450000 -1: X=0.34850000 Y=0.03700000 Z=0.54550000 -1: X=0.15150000 Y=0.46300000 Z=0.95450000 -1: X=0.71300000 Y=0.59850000 Z=0.29550000 -1: X=0.28700000 Y=0.40150000 Z=0.70450000 -1: X=0.15150000 Y=0.96300000 Z=0.04550000 -1: X=0.34850000 Y=0.53700000 Z=0.45450000 -1: X=0.53700000 Y=0.04550000 Z=0.84850000 -1: X=0.96300000 Y=0.45450000 Z=0.65150000 -1: X=0.20450000 Y=0.28700000 Z=0.09850000 -1: X=0.79550000 Y=0.71300000 Z=0.90150000 -1: X=0.96300000 Y=0.95450000 Z=0.34850000 -1: X=0.53700000 Y=0.54550000 Z=0.15150000 -1: X=0.79550000 Y=0.21300000 Z=0.09850000 -1: X=0.20450000 Y=0.78700000 Z=0.90150000 -1: X=0.53700000 Y=0.95450000 Z=0.65150000 -1: X=0.96300000 Y=0.54550000 Z=0.84850000 -1: X=0.79550000 Y=0.78700000 Z=0.40150000 -1: X=0.20450000 Y=0.21300000 Z=0.59850000 -1: X=0.96300000 Y=0.04550000 Z=0.15150000 -1: X=0.53700000 Y=0.45450000 Z=0.34850000 -1: X=0.20450000 Y=0.71300000 Z=0.40150000 -1: X=0.79550000 Y=0.28700000 Z=0.59850000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -2: X=0.87500000 Y=0.00000000 Z=0.75000000 -2: X=0.25000000 Y=0.87500000 Z=0.50000000 -2: X=0.25000000 Y=0.62500000 Z=0.00000000 -2: X=0.25000000 Y=0.12500000 Z=0.00000000 -2: X=0.75000000 Y=0.87500000 Z=0.00000000 -2: X=0.87500000 Y=0.50000000 Z=0.25000000 -2: X=0.12500000 Y=0.50000000 Z=0.75000000 -2: X=0.50000000 Y=0.25000000 Z=0.87500000 -2: X=0.00000000 Y=0.25000000 Z=0.62500000 -2: X=0.00000000 Y=0.25000000 Z=0.12500000 -2: X=0.00000000 Y=0.75000000 Z=0.87500000 Cd NPT= 781 R0=.000010000 RMT= 2.32 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -3: X=0.25000000 Y=0.75000000 Z=0.25000000 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.25000000 Y=0.75000000 Z=0.75000000 -3: X=0.25000000 Y=0.25000000 Z=0.75000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 -3: X=0.25000000 Y=0.25000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 1.79 Z: 13.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT=-2 -4: X=0.62500000 Y=0.00000000 Z=0.75000000 -4: X=0.25000000 Y=0.12500000 Z=0.50000000 -4: X=0.25000000 Y=0.37500000 Z=0.00000000 -4: X=0.62500000 Y=0.50000000 Z=0.25000000 -4: X=0.37500000 Y=0.50000000 Z=0.75000000 -4: X=0.25000000 Y=0.87500000 Z=0.00000000 -4: X=0.25000000 Y=0.62500000 Z=0.50000000 -4: X=0.50000000 Y=0.25000000 Z=0.12500000 -4: X=0.00000000 Y=0.25000000 Z=0.37500000 -4: X=0.50000000 Y=0.75000000 Z=0.37500000 -4: X=0.00000000 Y=0.75000000 Z=0.12500000 Si NPT= 781 R0=.000100000 RMT= 1.43 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000