P LATTICE,NONEQUIV.ATOMS 7 61 Pbca MODE OF CALC=RELA unit=bohr 12.665134 43.399450 17.865660 90.000000 90.000000 90.000000 ATOM -1: X=0.05310000 Y=0.36840000 Z=0.17060000 MULT= 8 ISPLIT= 8 -1: X=0.94690000 Y=0.63160000 Z=0.82940000 -1: X=0.55310000 Y=0.36840000 Z=0.32940000 -1: X=0.44690000 Y=0.63160000 Z=0.67060000 -1: X=0.44690000 Y=0.86840000 Z=0.17060000 -1: X=0.55310000 Y=0.13160000 Z=0.82940000 -1: X=0.94690000 Y=0.86840000 Z=0.32940000 -1: X=0.05310000 Y=0.13160000 Z=0.67060000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 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=0.36660000 Y=0.43400000 Z=0.16520000 MULT= 8 ISPLIT= 8 -2: X=0.63340000 Y=0.56600000 Z=0.83480000 -2: X=0.86660000 Y=0.43400000 Z=0.33480000 -2: X=0.13340000 Y=0.56600000 Z=0.66520000 -2: X=0.13340000 Y=0.93400000 Z=0.16520000 -2: X=0.86660000 Y=0.06600000 Z=0.83480000 -2: X=0.63340000 Y=0.93400000 Z=0.33480000 -2: X=0.36660000 Y=0.06600000 Z=0.66520000 S NPT= 781 R0=.000100000 RMT= 1.98 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 -3: X=0.28830000 Y=0.29450000 Z=0.27070000 MULT= 8 ISPLIT= 8 -3: X=0.71170000 Y=0.70550000 Z=0.72930000 -3: X=0.78830000 Y=0.29450000 Z=0.22930000 -3: X=0.21170000 Y=0.70550000 Z=0.77070000 -3: X=0.21170000 Y=0.79450000 Z=0.27070000 -3: X=0.78830000 Y=0.20550000 Z=0.72930000 -3: X=0.71170000 Y=0.79450000 Z=0.22930000 -3: X=0.28830000 Y=0.20550000 Z=0.77070000 S NPT= 781 R0=.000100000 RMT= 1.98 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 -4: X=0.07050000 Y=0.16100000 Z=0.40780000 MULT= 8 ISPLIT= 8 -4: X=0.92950000 Y=0.83900000 Z=0.59220000 -4: X=0.57050000 Y=0.16100000 Z=0.09220000 -4: X=0.42950000 Y=0.83900000 Z=0.90780000 -4: X=0.42950000 Y=0.66100000 Z=0.40780000 -4: X=0.57050000 Y=0.33900000 Z=0.59220000 -4: X=0.92950000 Y=0.66100000 Z=0.09220000 -4: X=0.07050000 Y=0.33900000 Z=0.90780000 S NPT= 781 R0=.000100000 RMT= 1.98 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 -5: X=0.38600000 Y=0.08840000 Z=0.05150000 MULT= 8 ISPLIT= 8 -5: X=0.61400000 Y=0.91160000 Z=0.94850000 -5: X=0.88600000 Y=0.08840000 Z=0.44850000 -5: X=0.11400000 Y=0.91160000 Z=0.55150000 -5: X=0.11400000 Y=0.58840000 Z=0.05150000 -5: X=0.88600000 Y=0.41160000 Z=0.94850000 -5: X=0.61400000 Y=0.58840000 Z=0.44850000 -5: X=0.38600000 Y=0.41160000 Z=0.55150000 S NPT= 781 R0=.000100000 RMT= 1.98 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 -6: X=0.06250000 Y=0.19780000 Z=0.06920000 MULT= 8 ISPLIT= 8 -6: X=0.93750000 Y=0.80220000 Z=0.93080000 -6: X=0.56250000 Y=0.19780000 Z=0.43080000 -6: X=0.43750000 Y=0.80220000 Z=0.56920000 -6: X=0.43750000 Y=0.69780000 Z=0.06920000 -6: X=0.56250000 Y=0.30220000 Z=0.93080000 -6: X=0.93750000 Y=0.69780000 Z=0.43080000 -6: X=0.06250000 Y=0.30220000 Z=0.56920000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.29860000 Y=0.03170000 Z=0.35700000 MULT= 8 ISPLIT= 8 -7: X=0.70140000 Y=0.96830000 Z=0.64300000 -7: X=0.79860000 Y=0.03170000 Z=0.14300000 -7: X=0.20140000 Y=0.96830000 Z=0.85700000 -7: X=0.20140000 Y=0.53170000 Z=0.35700000 -7: X=0.79860000 Y=0.46830000 Z=0.64300000 -7: X=0.70140000 Y=0.53170000 Z=0.14300000 -7: X=0.29860000 Y=0.46830000 Z=0.85700000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000