B LATTICE,NONEQUIV.ATOMS 8 88 I41/a MODE OF CALC=RELA unit=bohr 21.871690 21.871690 21.958618 90.000000 90.000000 90.000000 ATOM -1: X=0.17821000 Y=0.15289000 Z=0.39319000 MULT= 8 ISPLIT=15 -1: X=0.82179000 Y=0.84711000 Z=0.60681000 -1: X=0.09711000 Y=0.92821000 Z=0.14319000 -1: X=0.40289000 Y=0.57179000 Z=0.35681000 -1: X=0.82179000 Y=0.34711000 Z=0.39319000 -1: X=0.17821000 Y=0.65289000 Z=0.60681000 -1: X=0.40289000 Y=0.07179000 Z=0.64319000 -1: X=0.09711000 Y=0.42821000 Z=0.85681000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 Z: 42.00000 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=0.12500000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.87500000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.62500000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.75000000 Z=0.37500000 Na NPT= 781 R0=.000100000 RMT= 2.00000 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=0.37640000 Y=0.04610000 Z=0.15880000 MULT= 8 ISPLIT=15 -4: X=0.62360000 Y=0.95390000 Z=0.84120000 -4: X=0.20390000 Y=0.12640000 Z=0.90880000 -4: X=0.29610000 Y=0.37360000 Z=0.59120000 -4: X=0.62360000 Y=0.45390000 Z=0.15880000 -4: X=0.37640000 Y=0.54610000 Z=0.84120000 -4: X=0.29610000 Y=0.87360000 Z=0.40880000 -4: X=0.20390000 Y=0.62640000 Z=0.09120000 Na NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.17480000 Y=0.03470000 Z=0.48580000 MULT= 8 ISPLIT=15 -5: X=0.82520000 Y=0.96530000 Z=0.51420000 -5: X=0.21530000 Y=0.92480000 Z=0.23580000 -5: X=0.28470000 Y=0.57520000 Z=0.26420000 -5: X=0.82520000 Y=0.46530000 Z=0.48580000 -5: X=0.17480000 Y=0.53470000 Z=0.51420000 -5: X=0.28470000 Y=0.07520000 Z=0.73580000 -5: X=0.21530000 Y=0.42480000 Z=0.76420000 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=0.35050000 Y=0.22210000 Z=0.02510000 MULT= 8 ISPLIT=15 -6: X=0.64950000 Y=0.77790000 Z=0.97490000 -6: X=0.02790000 Y=0.10050000 Z=0.77510000 -6: X=0.47210000 Y=0.39950000 Z=0.72490000 -6: X=0.64950000 Y=0.27790000 Z=0.02510000 -6: X=0.35050000 Y=0.72210000 Z=0.97490000 -6: X=0.47210000 Y=0.89950000 Z=0.27510000 -6: X=0.02790000 Y=0.60050000 Z=0.22490000 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 -7: X=0.06080000 Y=0.13560000 Z=0.29660000 MULT= 8 ISPLIT=15 -7: X=0.93920000 Y=0.86440000 Z=0.70340000 -7: X=0.11440000 Y=0.81080000 Z=0.04660000 -7: X=0.38560000 Y=0.68920000 Z=0.45340000 -7: X=0.93920000 Y=0.36440000 Z=0.29660000 -7: X=0.06080000 Y=0.63560000 Z=0.70340000 -7: X=0.38560000 Y=0.18920000 Z=0.54660000 -7: X=0.11440000 Y=0.31080000 Z=0.95340000 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 -8: X=0.08930000 Y=0.06230000 Z=0.06700000 MULT= 8 ISPLIT=15 -8: X=0.91070000 Y=0.93770000 Z=0.93300000 -8: X=0.18770000 Y=0.83930000 Z=0.81700000 -8: X=0.31230000 Y=0.66070000 Z=0.68300000 -8: X=0.91070000 Y=0.43770000 Z=0.06700000 -8: X=0.08930000 Y=0.56230000 Z=0.93300000 -8: X=0.31230000 Y=0.16070000 Z=0.31700000 -8: X=0.18770000 Y=0.33930000 Z=0.18300000 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