B LATTICE,NONEQUIV.ATOMS 5 220 I-43d MODE OF CALC=RELA unit=bohr 27.193159 27.193159 27.193159 90.000000 90.000000 90.000000 ATOM -1: X=0.10390000 Y=0.10390000 Z=0.10390000 MULT= 8 ISPLIT= 4 -1: X=0.35390000 Y=0.64610000 Z=0.14610000 -1: X=0.10390000 Y=0.89610000 Z=0.39610000 -1: X=0.89610000 Y=0.39610000 Z=0.10390000 -1: X=0.14610000 Y=0.64610000 Z=0.85390000 -1: X=0.14610000 Y=0.35390000 Z=0.64610000 -1: X=0.89610000 Y=0.60390000 Z=0.39610000 -1: X=0.35390000 Y=0.35390000 Z=0.35390000 Sc NPT= 781 R0=.000050000 RMT= 2.04 Z: 21.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.04364000 Y=0.12454000 Z=0.33298000 MULT=24 ISPLIT= 8 -2: X=0.37454000 Y=0.70636000 Z=0.91702000 -2: X=0.04364000 Y=0.87546000 Z=0.16702000 -2: X=0.33298000 Y=0.04364000 Z=0.12454000 -2: X=0.95636000 Y=0.37546000 Z=0.33298000 -2: X=0.12546000 Y=0.70636000 Z=0.08298000 -2: X=0.29364000 Y=0.41702000 Z=0.12546000 -2: X=0.12546000 Y=0.29364000 Z=0.41702000 -2: X=0.95636000 Y=0.62454000 Z=0.16702000 -2: X=0.66702000 Y=0.45636000 Z=0.12454000 -2: X=0.37454000 Y=0.29364000 Z=0.58298000 -2: X=0.20636000 Y=0.58298000 Z=0.62546000 -2: X=0.33298000 Y=0.95636000 Z=0.37546000 -2: X=0.20636000 Y=0.41702000 Z=0.87454000 -2: X=0.66702000 Y=0.54364000 Z=0.37546000 -2: X=0.29364000 Y=0.58298000 Z=0.37454000 -2: X=0.91702000 Y=0.37454000 Z=0.70636000 -2: X=0.12454000 Y=0.33298000 Z=0.04364000 -2: X=0.58298000 Y=0.62546000 Z=0.20636000 -2: X=0.87546000 Y=0.16702000 Z=0.04364000 -2: X=0.91702000 Y=0.62546000 Z=0.79364000 -2: X=0.87546000 Y=0.83298000 Z=0.45636000 -2: X=0.58298000 Y=0.37454000 Z=0.29364000 -2: X=0.12454000 Y=0.66702000 Z=0.45636000 P NPT= 781 R0=.000100000 RMT= 1.32 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=0.09510000 Y=0.18751000 Z=0.40761000 MULT=24 ISPLIT= 8 -3: X=0.43751000 Y=0.65490000 Z=0.84239000 -3: X=0.09510000 Y=0.81249000 Z=0.09239000 -3: X=0.40761000 Y=0.09510000 Z=0.18751000 -3: X=0.90490000 Y=0.31249000 Z=0.40761000 -3: X=0.06249000 Y=0.65490000 Z=0.15761000 -3: X=0.34510000 Y=0.34239000 Z=0.06249000 -3: X=0.06249000 Y=0.34510000 Z=0.34239000 -3: X=0.90490000 Y=0.68751000 Z=0.09239000 -3: X=0.59239000 Y=0.40490000 Z=0.18751000 -3: X=0.43751000 Y=0.34510000 Z=0.65761000 -3: X=0.15490000 Y=0.65761000 Z=0.56249000 -3: X=0.40761000 Y=0.90490000 Z=0.31249000 -3: X=0.15490000 Y=0.34239000 Z=0.93751000 -3: X=0.59239000 Y=0.59510000 Z=0.31249000 -3: X=0.34510000 Y=0.65761000 Z=0.43751000 -3: X=0.84239000 Y=0.43751000 Z=0.65490000 -3: X=0.18751000 Y=0.40761000 Z=0.09510000 -3: X=0.65761000 Y=0.56249000 Z=0.15490000 -3: X=0.81249000 Y=0.09239000 Z=0.09510000 -3: X=0.84239000 Y=0.56249000 Z=0.84510000 -3: X=0.81249000 Y=0.90761000 Z=0.40490000 -3: X=0.65761000 Y=0.43751000 Z=0.34510000 -3: X=0.18751000 Y=0.59239000 Z=0.40490000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.07228000 Y=0.15000000 Z=0.23733000 MULT=24 ISPLIT= 8 -4: X=0.40000000 Y=0.67772000 Z=0.01267000 -4: X=0.07228000 Y=0.85000000 Z=0.26267000 -4: X=0.23733000 Y=0.07228000 Z=0.15000000 -4: X=0.92772000 Y=0.35000000 Z=0.23733000 -4: X=0.10000000 Y=0.67772000 Z=0.98733000 -4: X=0.32228000 Y=0.51267000 Z=0.10000000 -4: X=0.10000000 Y=0.32228000 Z=0.51267000 -4: X=0.92772000 Y=0.65000000 Z=0.26267000 -4: X=0.76267000 Y=0.42772000 Z=0.15000000 -4: X=0.40000000 Y=0.32228000 Z=0.48733000 -4: X=0.17772000 Y=0.48733000 Z=0.60000000 -4: X=0.23733000 Y=0.92772000 Z=0.35000000 -4: X=0.17772000 Y=0.51267000 Z=0.90000000 -4: X=0.76267000 Y=0.57228000 Z=0.35000000 -4: X=0.32228000 Y=0.48733000 Z=0.40000000 -4: X=0.01267000 Y=0.40000000 Z=0.67772000 -4: X=0.15000000 Y=0.23733000 Z=0.07228000 -4: X=0.48733000 Y=0.60000000 Z=0.17772000 -4: X=0.85000000 Y=0.26267000 Z=0.07228000 -4: X=0.01267000 Y=0.60000000 Z=0.82228000 -4: X=0.85000000 Y=0.73733000 Z=0.42772000 -4: X=0.48733000 Y=0.40000000 Z=0.32228000 -4: X=0.15000000 Y=0.76267000 Z=0.42772000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.02695000 Y=0.36290000 Z=0.05393000 MULT=24 ISPLIT= 8 -5: X=0.61290000 Y=0.72305000 Z=0.19607000 -5: X=0.02695000 Y=0.63710000 Z=0.44607000 -5: X=0.05393000 Y=0.02695000 Z=0.36290000 -5: X=0.97305000 Y=0.13710000 Z=0.05393000 -5: X=0.88710000 Y=0.72305000 Z=0.80393000 -5: X=0.27695000 Y=0.69607000 Z=0.88710000 -5: X=0.88710000 Y=0.27695000 Z=0.69607000 -5: X=0.97305000 Y=0.86290000 Z=0.44607000 -5: X=0.94607000 Y=0.47305000 Z=0.36290000 -5: X=0.61290000 Y=0.27695000 Z=0.30393000 -5: X=0.22305000 Y=0.30393000 Z=0.38710000 -5: X=0.05393000 Y=0.97305000 Z=0.13710000 -5: X=0.22305000 Y=0.69607000 Z=0.11290000 -5: X=0.94607000 Y=0.52695000 Z=0.13710000 -5: X=0.27695000 Y=0.30393000 Z=0.61290000 -5: X=0.19607000 Y=0.61290000 Z=0.72305000 -5: X=0.36290000 Y=0.05393000 Z=0.02695000 -5: X=0.30393000 Y=0.38710000 Z=0.22305000 -5: X=0.63710000 Y=0.44607000 Z=0.02695000 -5: X=0.19607000 Y=0.38710000 Z=0.77695000 -5: X=0.63710000 Y=0.55393000 Z=0.47305000 -5: X=0.30393000 Y=0.61290000 Z=0.27695000 -5: X=0.36290000 Y=0.94607000 Z=0.47305000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000