B LATTICE,NONEQUIV.ATOMS 9 88 I41/a MODE OF CALC=RELA unit=bohr 15.539218 15.539218 44.616434 90.000000 90.000000 90.000000 ATOM -1: X=0.28540000 Y=0.11090000 Z=0.12470000 MULT= 8 ISPLIT= 8 -1: X=0.71460000 Y=0.88910000 Z=0.87530000 -1: X=0.13910000 Y=0.03540000 Z=0.87470000 -1: X=0.36090000 Y=0.46460000 Z=0.62530000 -1: X=0.71460000 Y=0.38910000 Z=0.12470000 -1: X=0.28540000 Y=0.61090000 Z=0.87530000 -1: X=0.36090000 Y=0.96460000 Z=0.37470000 -1: X=0.13910000 Y=0.53540000 Z=0.12530000 Zr NPT= 781 R0=.000010000 RMT= 1.93 Z: 40.00000 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=0.53590000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.46410000 -2: X=0.00000000 Y=0.75000000 Z=0.28590000 -2: X=0.50000000 Y=0.75000000 Z=0.21410000 Ba NPT= 781 R0=.000010000 RMT= 2.42 Z: 56.00000 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=0.00930000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.99070000 -3: X=0.00000000 Y=0.75000000 Z=0.75930000 -3: X=0.50000000 Y=0.75000000 Z=0.74070000 Na NPT= 781 R0=.000100000 RMT= 2.05 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 -4: X=0.00000000 Y=0.25000000 Z=0.37710000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.62290000 -4: X=0.00000000 Y=0.75000000 Z=0.12710000 -4: X=0.50000000 Y=0.75000000 Z=0.37290000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.38830000 Y=0.06200000 Z=0.04620000 MULT= 8 ISPLIT= 8 -5: X=0.61170000 Y=0.93800000 Z=0.95380000 -5: X=0.18800000 Y=0.13830000 Z=0.79620000 -5: X=0.31200000 Y=0.36170000 Z=0.70380000 -5: X=0.61170000 Y=0.43800000 Z=0.04620000 -5: X=0.38830000 Y=0.56200000 Z=0.95380000 -5: X=0.31200000 Y=0.86170000 Z=0.29620000 -5: X=0.18800000 Y=0.63830000 Z=0.20380000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.07130000 Y=0.03970000 Z=0.17730000 MULT= 8 ISPLIT= 8 -6: X=0.92870000 Y=0.96030000 Z=0.82270000 -6: X=0.21030000 Y=0.82130000 Z=0.92730000 -6: X=0.28970000 Y=0.67870000 Z=0.57270000 -6: X=0.92870000 Y=0.46030000 Z=0.17730000 -6: X=0.07130000 Y=0.53970000 Z=0.82270000 -6: X=0.28970000 Y=0.17870000 Z=0.42730000 -6: X=0.21030000 Y=0.32130000 Z=0.07270000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.19290000 Y=0.13360000 Z=0.62490000 MULT= 8 ISPLIT= 8 -7: X=0.80710000 Y=0.86640000 Z=0.37510000 -7: X=0.11640000 Y=0.94290000 Z=0.37490000 -7: X=0.38360000 Y=0.55710000 Z=0.12510000 -7: X=0.80710000 Y=0.36640000 Z=0.62490000 -7: X=0.19290000 Y=0.63360000 Z=0.37510000 -7: X=0.38360000 Y=0.05710000 Z=0.87490000 -7: X=0.11640000 Y=0.44290000 Z=0.62510000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06670000 Y=0.04620000 Z=0.07680000 MULT= 8 ISPLIT= 8 -8: X=0.93330000 Y=0.95380000 Z=0.92320000 -8: X=0.20380000 Y=0.81670000 Z=0.82680000 -8: X=0.29620000 Y=0.68330000 Z=0.67320000 -8: X=0.93330000 Y=0.45380000 Z=0.07680000 -8: X=0.06670000 Y=0.54620000 Z=0.92320000 -8: X=0.29620000 Y=0.18330000 Z=0.32680000 -8: X=0.20380000 Y=0.31670000 Z=0.17320000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.38430000 Y=0.06900000 Z=0.20110000 MULT= 8 ISPLIT= 8 -9: X=0.61570000 Y=0.93100000 Z=0.79890000 -9: X=0.18100000 Y=0.13430000 Z=0.95110000 -9: X=0.31900000 Y=0.36570000 Z=0.54890000 -9: X=0.61570000 Y=0.43100000 Z=0.20110000 -9: X=0.38430000 Y=0.56900000 Z=0.79890000 -9: X=0.31900000 Y=0.86570000 Z=0.45110000 -9: X=0.18100000 Y=0.63430000 Z=0.04890000 F NPT= 781 R0=.000100000 RMT= 1.84 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000