B LATTICE,NONEQUIV.ATOMS 4 220 I-43d MODE OF CALC=RELA unit=bohr 23.359472 23.359472 23.359472 90.000000 90.000000 90.000000 ATOM -1: X=0.06287000 Y=0.06287000 Z=0.06287000 MULT= 8 ISPLIT= 4 -1: X=0.31287000 Y=0.68713000 Z=0.18713000 -1: X=0.06287000 Y=0.93713000 Z=0.43713000 -1: X=0.93713000 Y=0.43713000 Z=0.06287000 -1: X=0.18713000 Y=0.68713000 Z=0.81287000 -1: X=0.18713000 Y=0.31287000 Z=0.68713000 -1: X=0.93713000 Y=0.56287000 Z=0.43713000 -1: X=0.31287000 Y=0.31287000 Z=0.31287000 Sb NPT= 781 R0=.000010000 RMT= 1.81 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 Ag NPT= 781 R0=.000010000 RMT= 2.28 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.18560000 Y=0.23840000 Z=0.35190000 MULT=24 ISPLIT= 8 -3: X=0.48840000 Y=0.56440000 Z=0.89810000 -3: X=0.18560000 Y=0.76160000 Z=0.14810000 -3: X=0.35190000 Y=0.18560000 Z=0.23840000 -3: X=0.81440000 Y=0.26160000 Z=0.35190000 -3: X=0.01160000 Y=0.56440000 Z=0.10190000 -3: X=0.43560000 Y=0.39810000 Z=0.01160000 -3: X=0.01160000 Y=0.43560000 Z=0.39810000 -3: X=0.81440000 Y=0.73840000 Z=0.14810000 -3: X=0.64810000 Y=0.31440000 Z=0.23840000 -3: X=0.48840000 Y=0.43560000 Z=0.60190000 -3: X=0.06440000 Y=0.60190000 Z=0.51160000 -3: X=0.35190000 Y=0.81440000 Z=0.26160000 -3: X=0.06440000 Y=0.39810000 Z=0.98840000 -3: X=0.64810000 Y=0.68560000 Z=0.26160000 -3: X=0.43560000 Y=0.60190000 Z=0.48840000 -3: X=0.89810000 Y=0.48840000 Z=0.56440000 -3: X=0.23840000 Y=0.35190000 Z=0.18560000 -3: X=0.60190000 Y=0.51160000 Z=0.06440000 -3: X=0.76160000 Y=0.14810000 Z=0.18560000 -3: X=0.89810000 Y=0.51160000 Z=0.93560000 -3: X=0.76160000 Y=0.85190000 Z=0.31440000 -3: X=0.60190000 Y=0.48840000 Z=0.43560000 -3: X=0.23840000 Y=0.64810000 Z=0.31440000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01490000 Y=0.13300000 Z=0.18500000 MULT=24 ISPLIT= 8 -4: X=0.38300000 Y=0.73510000 Z=0.06500000 -4: X=0.01490000 Y=0.86700000 Z=0.31500000 -4: X=0.18500000 Y=0.01490000 Z=0.13300000 -4: X=0.98510000 Y=0.36700000 Z=0.18500000 -4: X=0.11700000 Y=0.73510000 Z=0.93500000 -4: X=0.26490000 Y=0.56500000 Z=0.11700000 -4: X=0.11700000 Y=0.26490000 Z=0.56500000 -4: X=0.98510000 Y=0.63300000 Z=0.31500000 -4: X=0.81500000 Y=0.48510000 Z=0.13300000 -4: X=0.38300000 Y=0.26490000 Z=0.43500000 -4: X=0.23510000 Y=0.43500000 Z=0.61700000 -4: X=0.18500000 Y=0.98510000 Z=0.36700000 -4: X=0.23510000 Y=0.56500000 Z=0.88300000 -4: X=0.81500000 Y=0.51490000 Z=0.36700000 -4: X=0.26490000 Y=0.43500000 Z=0.38300000 -4: X=0.06500000 Y=0.38300000 Z=0.73510000 -4: X=0.13300000 Y=0.18500000 Z=0.01490000 -4: X=0.43500000 Y=0.61700000 Z=0.23510000 -4: X=0.86700000 Y=0.31500000 Z=0.01490000 -4: X=0.06500000 Y=0.61700000 Z=0.76490000 -4: X=0.86700000 Y=0.68500000 Z=0.48510000 -4: X=0.43500000 Y=0.38300000 Z=0.26490000 -4: X=0.13300000 Y=0.81500000 Z=0.48510000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000