P LATTICE,NONEQUIV.ATOMS 11 33 Pna21 MODE OF CALC=RELA unit=bohr 13.858118 19.598350 13.858118 90.000000 90.000000 90.000000 ATOM -1: X=0.46821000 Y=0.02436000 Z=0.01883000 MULT= 4 ISPLIT= 8 -1: X=0.53179000 Y=0.97564000 Z=0.51883000 -1: X=0.03179000 Y=0.52436000 Z=0.51883000 -1: X=0.96821000 Y=0.47564000 Z=0.01883000 Bi NPT= 781 R0=.000005000 RMT= 2.32 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22034000 Y=0.23870000 Z=0.71964000 MULT= 4 ISPLIT= 8 -2: X=0.77966000 Y=0.76130000 Z=0.21964000 -2: X=0.27966000 Y=0.73870000 Z=0.21964000 -2: X=0.72034000 Y=0.26130000 Z=0.71964000 Bi NPT= 781 R0=.000005000 RMT= 2.32 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50872000 Y=0.50670000 Z=0.49697000 MULT= 4 ISPLIT= 8 -3: X=0.49128000 Y=0.49330000 Z=0.99697000 -3: X=0.99128000 Y=0.00670000 Z=0.99697000 -3: X=0.00872000 Y=0.99330000 Z=0.49697000 Ti NPT= 781 R0=.000050000 RMT= 1.88 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.24059000 Y=0.26040000 Z=0.25377000 MULT= 4 ISPLIT= 8 -4: X=0.75941000 Y=0.73960000 Z=0.75377000 -4: X=0.25941000 Y=0.76040000 Z=0.75377000 -4: X=0.74059000 Y=0.23960000 Z=0.25377000 Ti NPT= 781 R0=.000050000 RMT= 1.88 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.19229000 Y=0.12654000 Z=0.05680000 MULT= 4 ISPLIT= 8 -5: X=0.80771000 Y=0.87346000 Z=0.55680000 -5: X=0.30771000 Y=0.62654000 Z=0.55680000 -5: X=0.69229000 Y=0.37346000 Z=0.05680000 O NPT= 781 R0=.000100000 RMT= 1.70 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=0.29348000 Y=0.38312000 Z=0.06149000 MULT= 4 ISPLIT= 8 -6: X=0.70652000 Y=0.61688000 Z=0.56149000 -6: X=0.20652000 Y=0.88312000 Z=0.56149000 -6: X=0.79348000 Y=0.11688000 Z=0.06149000 O NPT= 781 R0=.000100000 RMT= 1.70 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=0.28799000 Y=0.37810000 Z=0.45715000 MULT= 4 ISPLIT= 8 -7: X=0.71201000 Y=0.62190000 Z=0.95715000 -7: X=0.21201000 Y=0.87810000 Z=0.95715000 -7: X=0.78799000 Y=0.12190000 Z=0.45715000 O NPT= 781 R0=.000100000 RMT= 1.70 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=0.17647000 Y=0.13538000 Z=0.44955000 MULT= 4 ISPLIT= 8 -8: X=0.82353000 Y=0.86462000 Z=0.94955000 -8: X=0.32353000 Y=0.63538000 Z=0.94955000 -8: X=0.67647000 Y=0.36462000 Z=0.44955000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -9: X=0.48816000 Y=0.18008000 Z=0.24272000 MULT= 4 ISPLIT= 8 -9: X=0.51184000 Y=0.81992000 Z=0.74272000 -9: X=0.01184000 Y=0.68008000 Z=0.74272000 -9: X=0.98816000 Y=0.31992000 Z=0.24272000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -10: X=0.00274000 Y=0.07327000 Z=0.75312000 MULT= 4 ISPLIT= 8 -10: X=0.99726000 Y=0.92673000 Z=0.25312000 -10: X=0.49726000 Y=0.57327000 Z=0.25312000 -10: X=0.50274000 Y=0.42673000 Z=0.75312000 O NPT= 781 R0=.000100000 RMT= 1.70 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 -11: X=0.02092000 Y=0.62319000 Z=0.24008000 MULT= 4 ISPLIT= 8 -11: X=0.97908000 Y=0.37681000 Z=0.74008000 -11: X=0.47908000 Y=0.12319000 Z=0.74008000 -11: X=0.52092000 Y=0.87681000 Z=0.24008000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000