B LATTICE,NONEQUIV.ATOMS 5 142 I41/acd MODE OF CALC=RELA unit=bohr 26.884189 26.884189 27.738156 90.000000 90.000000 90.000000 ATOM -1: X=0.47332000 Y=0.00000000 Z=0.25000000 MULT= 8 ISPLIT= 8 -1: X=0.52668000 Y=0.00000000 Z=0.75000000 -1: X=0.25000000 Y=0.22332000 Z=0.50000000 -1: X=0.25000000 Y=0.27668000 Z=0.00000000 -1: X=0.52668000 Y=0.50000000 Z=0.25000000 -1: X=0.47332000 Y=0.50000000 Z=0.75000000 -1: X=0.25000000 Y=0.77668000 Z=0.00000000 -1: X=0.25000000 Y=0.72332000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.06 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.06803000 Y=0.05928000 Z=0.35315000 MULT=16 ISPLIT= 8 -2: X=0.93197000 Y=0.94072000 Z=0.64685000 -2: X=0.19072000 Y=0.81803000 Z=0.60315000 -2: X=0.30928000 Y=0.68197000 Z=0.89685000 -2: X=0.93197000 Y=0.05928000 Z=0.85315000 -2: X=0.06803000 Y=0.94072000 Z=0.14685000 -2: X=0.93197000 Y=0.44072000 Z=0.35315000 -2: X=0.06803000 Y=0.55928000 Z=0.64685000 -2: X=0.19072000 Y=0.68197000 Z=0.10315000 -2: X=0.30928000 Y=0.81803000 Z=0.39685000 -2: X=0.30928000 Y=0.18197000 Z=0.10315000 -2: X=0.19072000 Y=0.31803000 Z=0.39685000 -2: X=0.06803000 Y=0.44072000 Z=0.85315000 -2: X=0.93197000 Y=0.55928000 Z=0.14685000 -2: X=0.30928000 Y=0.31803000 Z=0.60315000 -2: X=0.19072000 Y=0.18197000 Z=0.89685000 P NPT= 781 R0=.000100000 RMT= 2.06 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=0.08602000 Y=0.07654000 Z=0.07590000 MULT=16 ISPLIT= 8 -3: X=0.91398000 Y=0.92346000 Z=0.92410000 -3: X=0.17346000 Y=0.83602000 Z=0.32590000 -3: X=0.32654000 Y=0.66398000 Z=0.17410000 -3: X=0.91398000 Y=0.07654000 Z=0.57590000 -3: X=0.08602000 Y=0.92346000 Z=0.42410000 -3: X=0.91398000 Y=0.42346000 Z=0.07590000 -3: X=0.08602000 Y=0.57654000 Z=0.92410000 -3: X=0.17346000 Y=0.66398000 Z=0.82590000 -3: X=0.32654000 Y=0.83602000 Z=0.67410000 -3: X=0.32654000 Y=0.16398000 Z=0.82590000 -3: X=0.17346000 Y=0.33602000 Z=0.67410000 -3: X=0.08602000 Y=0.42346000 Z=0.57590000 -3: X=0.91398000 Y=0.57654000 Z=0.42410000 -3: X=0.32654000 Y=0.33602000 Z=0.32590000 -3: X=0.17346000 Y=0.16398000 Z=0.17410000 P NPT= 781 R0=.000100000 RMT= 2.06 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 -4: X=0.31738000 Y=0.04344000 Z=0.03700000 MULT=16 ISPLIT= 8 -4: X=0.68262000 Y=0.95656000 Z=0.96300000 -4: X=0.20656000 Y=0.06738000 Z=0.28700000 -4: X=0.29344000 Y=0.43262000 Z=0.21300000 -4: X=0.68262000 Y=0.04344000 Z=0.53700000 -4: X=0.31738000 Y=0.95656000 Z=0.46300000 -4: X=0.68262000 Y=0.45656000 Z=0.03700000 -4: X=0.31738000 Y=0.54344000 Z=0.96300000 -4: X=0.20656000 Y=0.43262000 Z=0.78700000 -4: X=0.29344000 Y=0.06738000 Z=0.71300000 -4: X=0.29344000 Y=0.93262000 Z=0.78700000 -4: X=0.20656000 Y=0.56738000 Z=0.71300000 -4: X=0.31738000 Y=0.45656000 Z=0.53700000 -4: X=0.68262000 Y=0.54344000 Z=0.46300000 -4: X=0.29344000 Y=0.56738000 Z=0.28700000 -4: X=0.20656000 Y=0.93262000 Z=0.21300000 P NPT= 781 R0=.000100000 RMT= 2.06 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 -5: X=0.11263000 Y=0.36263000 Z=0.12500000 MULT= 8 ISPLIT= 8 -5: X=0.88737000 Y=0.63737000 Z=0.87500000 -5: X=0.88737000 Y=0.86263000 Z=0.37500000 -5: X=0.61263000 Y=0.63737000 Z=0.12500000 -5: X=0.88737000 Y=0.36263000 Z=0.62500000 -5: X=0.11263000 Y=0.63737000 Z=0.37500000 -5: X=0.88737000 Y=0.13737000 Z=0.12500000 -5: X=0.11263000 Y=0.86263000 Z=0.87500000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000