P LATTICE,NONEQUIV.ATOMS 12 11 P21/m MODE OF CALC=RELA unit=bohr 20.588566 9.017773 20.675494 90.000000 90.000000 96.660000 ATOM -1: X=0.97560000 Y=0.56700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.02440000 Y=0.43300000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 1.83 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 -2: X=0.26850000 Y=0.19830000 Z=0.06170000 MULT= 4 ISPLIT= 8 -2: X=0.73150000 Y=0.80170000 Z=0.93830000 -2: X=0.73150000 Y=0.80170000 Z=0.56170000 -2: X=0.26850000 Y=0.19830000 Z=0.43830000 Sb NPT= 781 R0=.000010000 RMT= 1.83 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 -3: X=0.57950000 Y=0.10850000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.42050000 Y=0.89150000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 1.83 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=0.27900000 Y=0.32490000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.72100000 Y=0.67510000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.12000000 Y=0.82670000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.88000000 Y=0.17330000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.28820000 Y=0.58450000 Z=0.01830000 MULT= 4 ISPLIT= 8 -6: X=0.71180000 Y=0.41550000 Z=0.98170000 -6: X=0.71180000 Y=0.41550000 Z=0.51830000 -6: X=0.28820000 Y=0.58450000 Z=0.48170000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.83460000 Y=0.30900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.16540000 Y=0.69100000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.09210000 Y=0.22470000 Z=0.62760000 MULT= 4 ISPLIT= 8 -8: X=0.90790000 Y=0.77530000 Z=0.37240000 -8: X=0.90790000 Y=0.77530000 Z=0.12760000 -8: X=0.09210000 Y=0.22470000 Z=0.87240000 F NPT= 781 R0=.000100000 RMT= 1.65 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=0.34470000 Y=0.13410000 Z=0.62800000 MULT= 4 ISPLIT= 8 -9: X=0.65530000 Y=0.86590000 Z=0.37200000 -9: X=0.65530000 Y=0.86590000 Z=0.12800000 -9: X=0.34470000 Y=0.13410000 Z=0.87200000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -10: X=0.44670000 Y=0.22940000 Z=0.08630000 MULT= 4 ISPLIT= 8 -10: X=0.55330000 Y=0.77060000 Z=0.91370000 -10: X=0.55330000 Y=0.77060000 Z=0.58630000 -10: X=0.44670000 Y=0.22940000 Z=0.41370000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -11: X=0.44430000 Y=0.82740000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.55570000 Y=0.17260000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.65 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 -12: X=0.04650000 Y=0.35510000 Z=0.12920000 MULT= 4 ISPLIT= 8 -12: X=0.95350000 Y=0.64490000 Z=0.87080000 -12: X=0.95350000 Y=0.64490000 Z=0.62920000 -12: X=0.04650000 Y=0.35510000 Z=0.37080000 F NPT= 781 R0=.000100000 RMT= 1.65 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000