B LATTICE,NONEQUIV.ATOMS 4 230 Ia-3d MODE OF CALC=RELA unit=bohr 22.722256 22.722256 22.722256 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -1: X=0.87500000 Y=0.00000000 Z=0.75000000 -1: X=0.25000000 Y=0.87500000 Z=0.50000000 -1: X=0.25000000 Y=0.62500000 Z=0.00000000 -1: X=0.25000000 Y=0.12500000 Z=0.00000000 -1: X=0.75000000 Y=0.87500000 Z=0.00000000 -1: X=0.87500000 Y=0.50000000 Z=0.25000000 -1: X=0.12500000 Y=0.50000000 Z=0.75000000 -1: X=0.50000000 Y=0.25000000 Z=0.87500000 -1: X=0.00000000 Y=0.25000000 Z=0.62500000 -1: X=0.00000000 Y=0.25000000 Z=0.12500000 -1: X=0.00000000 Y=0.75000000 Z=0.87500000 Y NPT= 781 R0=.000010000 RMT= 2.30 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 4 -2: X=0.25000000 Y=0.75000000 Z=0.25000000 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.25000000 Y=0.75000000 Z=0.75000000 -2: X=0.25000000 Y=0.25000000 Z=0.75000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 -2: X=0.25000000 Y=0.25000000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 1.65 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 -3: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT=-2 -3: X=0.62500000 Y=0.00000000 Z=0.75000000 -3: X=0.25000000 Y=0.12500000 Z=0.50000000 -3: X=0.25000000 Y=0.37500000 Z=0.00000000 -3: X=0.62500000 Y=0.50000000 Z=0.25000000 -3: X=0.37500000 Y=0.50000000 Z=0.75000000 -3: X=0.25000000 Y=0.87500000 Z=0.00000000 -3: X=0.25000000 Y=0.62500000 Z=0.50000000 -3: X=0.50000000 Y=0.25000000 Z=0.12500000 -3: X=0.00000000 Y=0.25000000 Z=0.37500000 -3: X=0.50000000 Y=0.75000000 Z=0.37500000 -3: X=0.00000000 Y=0.75000000 Z=0.12500000 Al NPT= 781 R0=.000100000 RMT= 1.65 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.10140000 Y=0.20040000 Z=0.28290000 MULT=48 ISPLIT= 8 -4: X=0.89860000 Y=0.79960000 Z=0.71710000 -4: X=0.04960000 Y=0.85140000 Z=0.53290000 -4: X=0.45040000 Y=0.64860000 Z=0.96710000 -4: X=0.10140000 Y=0.79960000 Z=0.21710000 -4: X=0.89860000 Y=0.20040000 Z=0.78290000 -4: X=0.28290000 Y=0.10140000 Z=0.20040000 -4: X=0.71710000 Y=0.89860000 Z=0.79960000 -4: X=0.89860000 Y=0.29960000 Z=0.28290000 -4: X=0.10140000 Y=0.70040000 Z=0.71710000 -4: X=0.45040000 Y=0.85140000 Z=0.46710000 -4: X=0.04960000 Y=0.64860000 Z=0.03290000 -4: X=0.14860000 Y=0.03290000 Z=0.45040000 -4: X=0.35140000 Y=0.46710000 Z=0.04960000 -4: X=0.45040000 Y=0.14860000 Z=0.03290000 -4: X=0.04960000 Y=0.35140000 Z=0.46710000 -4: X=0.89860000 Y=0.70040000 Z=0.21710000 -4: X=0.10140000 Y=0.29960000 Z=0.78290000 -4: X=0.71710000 Y=0.39860000 Z=0.20040000 -4: X=0.28290000 Y=0.60140000 Z=0.79960000 -4: X=0.04960000 Y=0.14860000 Z=0.96710000 -4: X=0.45040000 Y=0.35140000 Z=0.53290000 -4: X=0.35140000 Y=0.96710000 Z=0.95040000 -4: X=0.14860000 Y=0.53290000 Z=0.54960000 -4: X=0.28290000 Y=0.89860000 Z=0.29960000 -4: X=0.71710000 Y=0.10140000 Z=0.70040000 -4: X=0.35140000 Y=0.03290000 Z=0.54960000 -4: X=0.14860000 Y=0.46710000 Z=0.95040000 -4: X=0.71710000 Y=0.60140000 Z=0.29960000 -4: X=0.28290000 Y=0.39860000 Z=0.70040000 -4: X=0.14860000 Y=0.96710000 Z=0.04960000 -4: X=0.35140000 Y=0.53290000 Z=0.45040000 -4: X=0.53290000 Y=0.04960000 Z=0.85140000 -4: X=0.96710000 Y=0.45040000 Z=0.64860000 -4: X=0.20040000 Y=0.28290000 Z=0.10140000 -4: X=0.79960000 Y=0.71710000 Z=0.89860000 -4: X=0.96710000 Y=0.95040000 Z=0.35140000 -4: X=0.53290000 Y=0.54960000 Z=0.14860000 -4: X=0.79960000 Y=0.21710000 Z=0.10140000 -4: X=0.20040000 Y=0.78290000 Z=0.89860000 -4: X=0.53290000 Y=0.95040000 Z=0.64860000 -4: X=0.96710000 Y=0.54960000 Z=0.85140000 -4: X=0.79960000 Y=0.78290000 Z=0.39860000 -4: X=0.20040000 Y=0.21710000 Z=0.60140000 -4: X=0.96710000 Y=0.04960000 Z=0.14860000 -4: X=0.53290000 Y=0.45040000 Z=0.35140000 -4: X=0.20040000 Y=0.71710000 Z=0.39860000 -4: X=0.79960000 Y=0.28290000 Z=0.60140000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000