B LATTICE,NONEQUIV.ATOMS 6 220 I-43d MODE OF CALC=RELA unit=bohr 24.866528 24.866528 24.866528 90.000000 90.000000 90.000000 ATOM -1: X=0.10899000 Y=0.10899000 Z=0.10899000 MULT= 8 ISPLIT=15 -1: X=0.35899000 Y=0.64101000 Z=0.14101000 -1: X=0.10899000 Y=0.89101000 Z=0.39101000 -1: X=0.89101000 Y=0.39101000 Z=0.10899000 -1: X=0.14101000 Y=0.64101000 Z=0.85899000 -1: X=0.14101000 Y=0.35899000 Z=0.64101000 -1: X=0.89101000 Y=0.60899000 Z=0.39101000 -1: X=0.35899000 Y=0.35899000 Z=0.35899000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17061000 Y=0.21125000 Z=0.38200000 MULT=24 ISPLIT=15 -2: X=0.46125000 Y=0.57939000 Z=0.86800000 -2: X=0.17061000 Y=0.78875000 Z=0.11800000 -2: X=0.38200000 Y=0.17061000 Z=0.21125000 -2: X=0.82939000 Y=0.28875000 Z=0.38200000 -2: X=0.03875000 Y=0.57939000 Z=0.13200000 -2: X=0.42061000 Y=0.36800000 Z=0.03875000 -2: X=0.03875000 Y=0.42061000 Z=0.36800000 -2: X=0.82939000 Y=0.71125000 Z=0.11800000 -2: X=0.61800000 Y=0.32939000 Z=0.21125000 -2: X=0.46125000 Y=0.42061000 Z=0.63200000 -2: X=0.07939000 Y=0.63200000 Z=0.53875000 -2: X=0.38200000 Y=0.82939000 Z=0.28875000 -2: X=0.07939000 Y=0.36800000 Z=0.96125000 -2: X=0.61800000 Y=0.67061000 Z=0.28875000 -2: X=0.42061000 Y=0.63200000 Z=0.46125000 -2: X=0.86800000 Y=0.46125000 Z=0.57939000 -2: X=0.21125000 Y=0.38200000 Z=0.17061000 -2: X=0.63200000 Y=0.53875000 Z=0.07939000 -2: X=0.78875000 Y=0.11800000 Z=0.17061000 -2: X=0.86800000 Y=0.53875000 Z=0.92061000 -2: X=0.78875000 Y=0.88200000 Z=0.32939000 -2: X=0.63200000 Y=0.46125000 Z=0.42061000 -2: X=0.21125000 Y=0.61800000 Z=0.32939000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18830000 Y=0.18830000 Z=0.18830000 MULT= 8 ISPLIT=15 -3: X=0.43830000 Y=0.56170000 Z=0.06170000 -3: X=0.18830000 Y=0.81170000 Z=0.31170000 -3: X=0.81170000 Y=0.31170000 Z=0.18830000 -3: X=0.06170000 Y=0.56170000 Z=0.93830000 -3: X=0.06170000 Y=0.43830000 Z=0.56170000 -3: X=0.81170000 Y=0.68830000 Z=0.31170000 -3: X=0.43830000 Y=0.43830000 Z=0.43830000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02300000 Y=0.39470000 Z=0.15510000 MULT=24 ISPLIT=15 -4: X=0.64470000 Y=0.72700000 Z=0.09490000 -4: X=0.02300000 Y=0.60530000 Z=0.34490000 -4: X=0.15510000 Y=0.02300000 Z=0.39470000 -4: X=0.97700000 Y=0.10530000 Z=0.15510000 -4: X=0.85530000 Y=0.72700000 Z=0.90510000 -4: X=0.27300000 Y=0.59490000 Z=0.85530000 -4: X=0.85530000 Y=0.27300000 Z=0.59490000 -4: X=0.97700000 Y=0.89470000 Z=0.34490000 -4: X=0.84490000 Y=0.47700000 Z=0.39470000 -4: X=0.64470000 Y=0.27300000 Z=0.40510000 -4: X=0.22700000 Y=0.40510000 Z=0.35530000 -4: X=0.15510000 Y=0.97700000 Z=0.10530000 -4: X=0.22700000 Y=0.59490000 Z=0.14470000 -4: X=0.84490000 Y=0.52300000 Z=0.10530000 -4: X=0.27300000 Y=0.40510000 Z=0.64470000 -4: X=0.09490000 Y=0.64470000 Z=0.72700000 -4: X=0.39470000 Y=0.15510000 Z=0.02300000 -4: X=0.40510000 Y=0.35530000 Z=0.22700000 -4: X=0.60530000 Y=0.34490000 Z=0.02300000 -4: X=0.09490000 Y=0.35530000 Z=0.77300000 -4: X=0.60530000 Y=0.65510000 Z=0.47700000 -4: X=0.40510000 Y=0.64470000 Z=0.27300000 -4: X=0.39470000 Y=0.84490000 Z=0.47700000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=15 -5: X=0.25000000 Y=0.37500000 Z=0.00000000 -5: X=0.62500000 Y=0.50000000 Z=0.25000000 -5: X=0.25000000 Y=0.62500000 Z=0.50000000 -5: X=0.00000000 Y=0.25000000 Z=0.37500000 -5: X=0.00000000 Y=0.75000000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.22380000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT=15 -6: X=0.25000000 Y=0.52620000 Z=0.00000000 -6: X=0.25000000 Y=0.22380000 Z=0.00000000 -6: X=0.77620000 Y=0.50000000 Z=0.25000000 -6: X=0.47380000 Y=0.50000000 Z=0.25000000 -6: X=0.25000000 Y=0.47380000 Z=0.50000000 -6: X=0.75000000 Y=0.27620000 Z=0.00000000 -6: X=0.02620000 Y=0.50000000 Z=0.75000000 -6: X=0.00000000 Y=0.25000000 Z=0.52620000 -6: X=0.00000000 Y=0.25000000 Z=0.22380000 -6: X=0.00000000 Y=0.75000000 Z=0.97380000 -6: X=0.00000000 Y=0.75000000 Z=0.27620000 Li NPT= 781 R0=.000100000 RMT= 2.00000 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000