CXZ LATTICE,NONEQUIV.ATOMS 14 15 B2/b MODE OF CALC=RELA unit=bohr 25.388471 32.000622 22.160818 90.000000 90.000000 85.300000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.12848000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.87152000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.69266000 Y=0.33250000 Z=0.07127000 MULT= 4 ISPLIT= 8 -2: X=0.30734000 Y=0.66750000 Z=0.92873000 -2: X=0.30734000 Y=0.16750000 Z=0.07127000 -2: X=0.69266000 Y=0.83250000 Z=0.92873000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.59136000 Y=0.15603000 Z=0.32033000 MULT= 4 ISPLIT= 8 -3: X=0.40864000 Y=0.84397000 Z=0.67967000 -3: X=0.40864000 Y=0.34397000 Z=0.32033000 -3: X=0.59136000 Y=0.65603000 Z=0.67967000 Sb NPT= 781 R0=.000010000 RMT= 2.50 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.87257000 Y=0.50527000 Z=0.13634000 MULT= 4 ISPLIT= 8 -4: X=0.12743000 Y=0.49473000 Z=0.86366000 -4: X=0.12743000 Y=0.99473000 Z=0.13634000 -4: X=0.87257000 Y=0.00527000 Z=0.86366000 Sb NPT= 781 R0=.000010000 RMT= 2.50 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.85989000 Y=0.06043000 Z=0.24865000 MULT= 4 ISPLIT= 8 -5: X=0.14011000 Y=0.93957000 Z=0.75135000 -5: X=0.14011000 Y=0.43957000 Z=0.24865000 -5: X=0.85989000 Y=0.56043000 Z=0.75135000 Sb NPT= 781 R0=.000010000 RMT= 2.50 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.91146000 Y=0.41625000 Z=0.44981000 MULT= 4 ISPLIT= 8 -6: X=0.08854000 Y=0.58375000 Z=0.55019000 -6: X=0.08854000 Y=0.08375000 Z=0.44981000 -6: X=0.91146000 Y=0.91625000 Z=0.55019000 Sb NPT= 781 R0=.000010000 RMT= 2.50 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.73380000 Y=0.03574000 Z=0.47270000 MULT= 4 ISPLIT= 8 -7: X=0.26620000 Y=0.96426000 Z=0.52730000 -7: X=0.26620000 Y=0.46426000 Z=0.47270000 -7: X=0.73380000 Y=0.53574000 Z=0.52730000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.64280000 Y=0.25503000 Z=0.45180000 MULT= 4 ISPLIT= 8 -8: X=0.35720000 Y=0.74497000 Z=0.54820000 -8: X=0.35720000 Y=0.24497000 Z=0.45180000 -8: X=0.64280000 Y=0.75503000 Z=0.54820000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.72800000 Y=0.16017000 Z=0.17950000 MULT= 4 ISPLIT= 8 -9: X=0.27200000 Y=0.83983000 Z=0.82050000 -9: X=0.27200000 Y=0.33983000 Z=0.17950000 -9: X=0.72800000 Y=0.66017000 Z=0.82050000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.96990000 Y=0.08296000 Z=0.08280000 MULT= 4 ISPLIT= 8 -10: X=0.03010000 Y=0.91704000 Z=0.91720000 -10: X=0.03010000 Y=0.41704000 Z=0.08280000 -10: X=0.96990000 Y=0.58296000 Z=0.91720000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.81470000 Y=0.39668000 Z=0.25440000 MULT= 4 ISPLIT= 8 -11: X=0.18530000 Y=0.60332000 Z=0.74560000 -11: X=0.18530000 Y=0.10332000 Z=0.25440000 -11: X=0.81470000 Y=0.89668000 Z=0.74560000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.46620000 Y=0.03837000 Z=0.13470000 MULT= 4 ISPLIT= 8 -12: X=0.53380000 Y=0.96163000 Z=0.86530000 -12: X=0.53380000 Y=0.46163000 Z=0.13470000 -12: X=0.46620000 Y=0.53837000 Z=0.86530000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.93000000 Y=0.16428000 Z=0.36700000 MULT= 4 ISPLIT= 8 -13: X=0.07000000 Y=0.83572000 Z=0.63300000 -13: X=0.07000000 Y=0.33572000 Z=0.36700000 -13: X=0.93000000 Y=0.66428000 Z=0.63300000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.00000000 Y=0.25000000 Z=0.68370000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.75000000 Z=0.31630000 S NPT= 781 R0=.000100000 RMT= 2.05 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000