B LATTICE,NONEQUIV.ATOMS 5 220 I-43d MODE OF CALC=RELA unit=bohr 25.756967 25.756967 25.756967 90.000000 90.000000 90.000000 ATOM -1: X=0.13300000 Y=0.13300000 Z=0.13300000 MULT= 8 ISPLIT= 4 -1: X=0.38300000 Y=0.61700000 Z=0.11700000 -1: X=0.13300000 Y=0.86700000 Z=0.36700000 -1: X=0.86700000 Y=0.36700000 Z=0.13300000 -1: X=0.11700000 Y=0.61700000 Z=0.88300000 -1: X=0.11700000 Y=0.38300000 Z=0.61700000 -1: X=0.86700000 Y=0.63300000 Z=0.36700000 -1: X=0.38300000 Y=0.38300000 Z=0.38300000 Al NPT= 781 R0=.000100000 RMT= 1.69 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 -2: X=0.09000000 Y=0.37400000 Z=0.18700000 MULT=24 ISPLIT= 8 -2: X=0.62400000 Y=0.66000000 Z=0.06300000 -2: X=0.09000000 Y=0.62600000 Z=0.31300000 -2: X=0.18700000 Y=0.09000000 Z=0.37400000 -2: X=0.91000000 Y=0.12600000 Z=0.18700000 -2: X=0.87600000 Y=0.66000000 Z=0.93700000 -2: X=0.34000000 Y=0.56300000 Z=0.87600000 -2: X=0.87600000 Y=0.34000000 Z=0.56300000 -2: X=0.91000000 Y=0.87400000 Z=0.31300000 -2: X=0.81300000 Y=0.41000000 Z=0.37400000 -2: X=0.62400000 Y=0.34000000 Z=0.43700000 -2: X=0.16000000 Y=0.43700000 Z=0.37600000 -2: X=0.18700000 Y=0.91000000 Z=0.12600000 -2: X=0.16000000 Y=0.56300000 Z=0.12400000 -2: X=0.81300000 Y=0.59000000 Z=0.12600000 -2: X=0.34000000 Y=0.43700000 Z=0.62400000 -2: X=0.06300000 Y=0.62400000 Z=0.66000000 -2: X=0.37400000 Y=0.18700000 Z=0.09000000 -2: X=0.43700000 Y=0.37600000 Z=0.16000000 -2: X=0.62600000 Y=0.31300000 Z=0.09000000 -2: X=0.06300000 Y=0.37600000 Z=0.84000000 -2: X=0.62600000 Y=0.68700000 Z=0.41000000 -2: X=0.43700000 Y=0.62400000 Z=0.34000000 -2: X=0.37400000 Y=0.81300000 Z=0.41000000 P NPT= 781 R0=.000100000 RMT= 1.24 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14000000 Y=0.16000000 Z=0.45000000 MULT=24 ISPLIT= 8 -3: X=0.41000000 Y=0.61000000 Z=0.80000000 -3: X=0.14000000 Y=0.84000000 Z=0.05000000 -3: X=0.45000000 Y=0.14000000 Z=0.16000000 -3: X=0.86000000 Y=0.34000000 Z=0.45000000 -3: X=0.09000000 Y=0.61000000 Z=0.20000000 -3: X=0.39000000 Y=0.30000000 Z=0.09000000 -3: X=0.09000000 Y=0.39000000 Z=0.30000000 -3: X=0.86000000 Y=0.66000000 Z=0.05000000 -3: X=0.55000000 Y=0.36000000 Z=0.16000000 -3: X=0.41000000 Y=0.39000000 Z=0.70000000 -3: X=0.11000000 Y=0.70000000 Z=0.59000000 -3: X=0.45000000 Y=0.86000000 Z=0.34000000 -3: X=0.11000000 Y=0.30000000 Z=0.91000000 -3: X=0.55000000 Y=0.64000000 Z=0.34000000 -3: X=0.39000000 Y=0.70000000 Z=0.41000000 -3: X=0.80000000 Y=0.41000000 Z=0.61000000 -3: X=0.16000000 Y=0.45000000 Z=0.14000000 -3: X=0.70000000 Y=0.59000000 Z=0.11000000 -3: X=0.84000000 Y=0.05000000 Z=0.14000000 -3: X=0.80000000 Y=0.59000000 Z=0.89000000 -3: X=0.84000000 Y=0.95000000 Z=0.36000000 -3: X=0.70000000 Y=0.41000000 Z=0.39000000 -3: X=0.16000000 Y=0.55000000 Z=0.36000000 O NPT= 781 R0=.000100000 RMT= 1.37 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 -4: X=0.00500000 Y=0.10900000 Z=0.15500000 MULT=24 ISPLIT= 8 -4: X=0.35900000 Y=0.74500000 Z=0.09500000 -4: X=0.00500000 Y=0.89100000 Z=0.34500000 -4: X=0.15500000 Y=0.00500000 Z=0.10900000 -4: X=0.99500000 Y=0.39100000 Z=0.15500000 -4: X=0.14100000 Y=0.74500000 Z=0.90500000 -4: X=0.25500000 Y=0.59500000 Z=0.14100000 -4: X=0.14100000 Y=0.25500000 Z=0.59500000 -4: X=0.99500000 Y=0.60900000 Z=0.34500000 -4: X=0.84500000 Y=0.49500000 Z=0.10900000 -4: X=0.35900000 Y=0.25500000 Z=0.40500000 -4: X=0.24500000 Y=0.40500000 Z=0.64100000 -4: X=0.15500000 Y=0.99500000 Z=0.39100000 -4: X=0.24500000 Y=0.59500000 Z=0.85900000 -4: X=0.84500000 Y=0.50500000 Z=0.39100000 -4: X=0.25500000 Y=0.40500000 Z=0.35900000 -4: X=0.09500000 Y=0.35900000 Z=0.74500000 -4: X=0.10900000 Y=0.15500000 Z=0.00500000 -4: X=0.40500000 Y=0.64100000 Z=0.24500000 -4: X=0.89100000 Y=0.34500000 Z=0.00500000 -4: X=0.09500000 Y=0.64100000 Z=0.75500000 -4: X=0.89100000 Y=0.65500000 Z=0.49500000 -4: X=0.40500000 Y=0.35900000 Z=0.25500000 -4: X=0.10900000 Y=0.84500000 Z=0.49500000 O NPT= 781 R0=.000100000 RMT= 1.37 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=0.11300000 Y=0.26400000 Z=0.15400000 MULT=24 ISPLIT= 8 -5: X=0.51400000 Y=0.63700000 Z=0.09600000 -5: X=0.11300000 Y=0.73600000 Z=0.34600000 -5: X=0.15400000 Y=0.11300000 Z=0.26400000 -5: X=0.88700000 Y=0.23600000 Z=0.15400000 -5: X=0.98600000 Y=0.63700000 Z=0.90400000 -5: X=0.36300000 Y=0.59600000 Z=0.98600000 -5: X=0.98600000 Y=0.36300000 Z=0.59600000 -5: X=0.88700000 Y=0.76400000 Z=0.34600000 -5: X=0.84600000 Y=0.38700000 Z=0.26400000 -5: X=0.51400000 Y=0.36300000 Z=0.40400000 -5: X=0.13700000 Y=0.40400000 Z=0.48600000 -5: X=0.15400000 Y=0.88700000 Z=0.23600000 -5: X=0.13700000 Y=0.59600000 Z=0.01400000 -5: X=0.84600000 Y=0.61300000 Z=0.23600000 -5: X=0.36300000 Y=0.40400000 Z=0.51400000 -5: X=0.09600000 Y=0.51400000 Z=0.63700000 -5: X=0.26400000 Y=0.15400000 Z=0.11300000 -5: X=0.40400000 Y=0.48600000 Z=0.13700000 -5: X=0.73600000 Y=0.34600000 Z=0.11300000 -5: X=0.09600000 Y=0.48600000 Z=0.86300000 -5: X=0.73600000 Y=0.65400000 Z=0.38700000 -5: X=0.40400000 Y=0.51400000 Z=0.36300000 -5: X=0.26400000 Y=0.84600000 Z=0.38700000 O NPT= 781 R0=.000100000 RMT= 1.37 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000