B LATTICE,NONEQUIV.ATOMS 8 88 I41/a MODE OF CALC=RELA unit=bohr 21.608262 21.608262 21.426282 90.000000 90.000000 90.000000 ATOM -1: X=0.38090000 Y=0.04480000 Z=0.15430000 MULT= 8 ISPLIT= 8 -1: X=0.61910000 Y=0.95520000 Z=0.84570000 -1: X=0.20520000 Y=0.13090000 Z=0.90430000 -1: X=0.29480000 Y=0.36910000 Z=0.59570000 -1: X=0.61910000 Y=0.45520000 Z=0.15430000 -1: X=0.38090000 Y=0.54480000 Z=0.84570000 -1: X=0.29480000 Y=0.86910000 Z=0.40430000 -1: X=0.20520000 Y=0.63090000 Z=0.09570000 Na NPT= 781 R0=.000100000 RMT= 2.15 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.62500000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.75000000 Z=0.37500000 Na NPT= 781 R0=.000100000 RMT= 2.15 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.75000000 Z=0.87500000 Y NPT= 781 R0=.000010000 RMT= 2.33 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18271000 Y=0.15702000 Z=0.38527000 MULT= 8 ISPLIT= 8 -4: X=0.81729000 Y=0.84298000 Z=0.61473000 -4: X=0.09298000 Y=0.93271000 Z=0.13527000 -4: X=0.40702000 Y=0.56729000 Z=0.36473000 -4: X=0.81729000 Y=0.34298000 Z=0.38527000 -4: X=0.18271000 Y=0.65702000 Z=0.61473000 -4: X=0.40702000 Y=0.06729000 Z=0.63527000 -4: X=0.09298000 Y=0.43271000 Z=0.86473000 W NPT= 781 R0=.000005000 RMT= 1.77 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.18080000 Y=0.03500000 Z=0.47950000 MULT= 8 ISPLIT= 8 -5: X=0.81920000 Y=0.96500000 Z=0.52050000 -5: X=0.21500000 Y=0.93080000 Z=0.22950000 -5: X=0.28500000 Y=0.56920000 Z=0.27050000 -5: X=0.81920000 Y=0.46500000 Z=0.47950000 -5: X=0.18080000 Y=0.53500000 Z=0.52050000 -5: X=0.28500000 Y=0.06920000 Z=0.72950000 -5: X=0.21500000 Y=0.43080000 Z=0.77050000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -6: X=0.06120000 Y=0.13670000 Z=0.28740000 MULT= 8 ISPLIT= 8 -6: X=0.93880000 Y=0.86330000 Z=0.71260000 -6: X=0.11330000 Y=0.81120000 Z=0.03740000 -6: X=0.38670000 Y=0.68880000 Z=0.46260000 -6: X=0.93880000 Y=0.36330000 Z=0.28740000 -6: X=0.06120000 Y=0.63670000 Z=0.71260000 -6: X=0.38670000 Y=0.18880000 Z=0.53740000 -6: X=0.11330000 Y=0.31120000 Z=0.96260000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -7: X=0.08160000 Y=0.07220000 Z=0.05930000 MULT= 8 ISPLIT= 8 -7: X=0.91840000 Y=0.92780000 Z=0.94070000 -7: X=0.17780000 Y=0.83160000 Z=0.80930000 -7: X=0.32220000 Y=0.66840000 Z=0.69070000 -7: X=0.91840000 Y=0.42780000 Z=0.05930000 -7: X=0.08160000 Y=0.57220000 Z=0.94070000 -7: X=0.32220000 Y=0.16840000 Z=0.30930000 -7: X=0.17780000 Y=0.33160000 Z=0.19070000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -8: X=0.35160000 Y=0.21920000 Z=0.02590000 MULT= 8 ISPLIT= 8 -8: X=0.64840000 Y=0.78080000 Z=0.97410000 -8: X=0.03080000 Y=0.10160000 Z=0.77590000 -8: X=0.46920000 Y=0.39840000 Z=0.72410000 -8: X=0.64840000 Y=0.28080000 Z=0.02590000 -8: X=0.35160000 Y=0.71920000 Z=0.97410000 -8: X=0.46920000 Y=0.89840000 Z=0.27590000 -8: X=0.03080000 Y=0.60160000 Z=0.22410000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000