B LATTICE,NONEQUIV.ATOMS 5 220 I-43d MODE OF CALC=RELA unit=bohr 22.685595 22.685595 22.685595 90.000000 90.000000 90.000000 ATOM -1: X=0.10983000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT= 8 -1: X=0.25000000 Y=0.64017000 Z=0.00000000 -1: X=0.25000000 Y=0.10983000 Z=0.00000000 -1: X=0.89017000 Y=0.50000000 Z=0.25000000 -1: X=0.35983000 Y=0.50000000 Z=0.25000000 -1: X=0.25000000 Y=0.35983000 Z=0.50000000 -1: X=0.75000000 Y=0.39017000 Z=0.00000000 -1: X=0.14017000 Y=0.50000000 Z=0.75000000 -1: X=0.00000000 Y=0.25000000 Z=0.64017000 -1: X=0.00000000 Y=0.25000000 Z=0.10983000 -1: X=0.00000000 Y=0.75000000 Z=0.85983000 -1: X=0.00000000 Y=0.75000000 Z=0.39017000 Ca NPT= 781 R0=.000050000 RMT= 2.23 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.23206000 Y=0.23206000 Z=0.23206000 MULT= 8 ISPLIT= 4 -2: X=0.48206000 Y=0.51794000 Z=0.01794000 -2: X=0.23206000 Y=0.76794000 Z=0.26794000 -2: X=0.76794000 Y=0.26794000 Z=0.23206000 -2: X=0.01794000 Y=0.51794000 Z=0.98206000 -2: X=0.01794000 Y=0.48206000 Z=0.51794000 -2: X=0.76794000 Y=0.73206000 Z=0.26794000 -2: X=0.48206000 Y=0.48206000 Z=0.48206000 Al NPT= 781 R0=.000100000 RMT= 1.63 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= 6 ISPLIT=-2 -3: X=0.25000000 Y=0.37500000 Z=0.00000000 -3: X=0.62500000 Y=0.50000000 Z=0.25000000 -3: X=0.25000000 Y=0.62500000 Z=0.50000000 -3: X=0.00000000 Y=0.25000000 Z=0.37500000 -3: X=0.00000000 Y=0.75000000 Z=0.12500000 Al NPT= 781 R0=.000100000 RMT= 1.63 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=0.09958000 Y=0.19410000 Z=0.28571000 MULT=24 ISPLIT= 8 -4: X=0.44410000 Y=0.65042000 Z=0.96429000 -4: X=0.09958000 Y=0.80590000 Z=0.21429000 -4: X=0.28571000 Y=0.09958000 Z=0.19410000 -4: X=0.90042000 Y=0.30590000 Z=0.28571000 -4: X=0.05590000 Y=0.65042000 Z=0.03571000 -4: X=0.34958000 Y=0.46429000 Z=0.05590000 -4: X=0.05590000 Y=0.34958000 Z=0.46429000 -4: X=0.90042000 Y=0.69410000 Z=0.21429000 -4: X=0.71429000 Y=0.40042000 Z=0.19410000 -4: X=0.44410000 Y=0.34958000 Z=0.53571000 -4: X=0.15042000 Y=0.53571000 Z=0.55590000 -4: X=0.28571000 Y=0.90042000 Z=0.30590000 -4: X=0.15042000 Y=0.46429000 Z=0.94410000 -4: X=0.71429000 Y=0.59958000 Z=0.30590000 -4: X=0.34958000 Y=0.53571000 Z=0.44410000 -4: X=0.96429000 Y=0.44410000 Z=0.65042000 -4: X=0.19410000 Y=0.28571000 Z=0.09958000 -4: X=0.53571000 Y=0.55590000 Z=0.15042000 -4: X=0.80590000 Y=0.21429000 Z=0.09958000 -4: X=0.96429000 Y=0.55590000 Z=0.84958000 -4: X=0.80590000 Y=0.78571000 Z=0.40042000 -4: X=0.53571000 Y=0.44410000 Z=0.34958000 -4: X=0.19410000 Y=0.71429000 Z=0.40042000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -5: X=0.06593000 Y=0.06593000 Z=0.06593000 MULT= 8 ISPLIT= 4 -5: X=0.31593000 Y=0.68407000 Z=0.18407000 -5: X=0.06593000 Y=0.93407000 Z=0.43407000 -5: X=0.93407000 Y=0.43407000 Z=0.06593000 -5: X=0.18407000 Y=0.68407000 Z=0.81593000 -5: X=0.18407000 Y=0.31593000 Z=0.68407000 -5: X=0.93407000 Y=0.56593000 Z=0.43407000 -5: X=0.31593000 Y=0.31593000 Z=0.31593000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503