P LATTICE,NONEQUIV.ATOMS 12 14 P21/n MODE OF CALC=RELA unit=bohr 20.917379 16.060782 15.680947 90.000000 90.000000 94.590000 ATOM -1: X=0.14130000 Y=0.35590000 Z=0.07120000 MULT= 4 ISPLIT= 8 -1: X=0.85870000 Y=0.64410000 Z=0.92880000 -1: X=0.35870000 Y=0.14410000 Z=0.57120000 -1: X=0.64130000 Y=0.85590000 Z=0.42880000 S NPT= 781 R0=.000100000 RMT= 1.45 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 -2: X=0.11380000 Y=0.04320000 Z=0.15790000 MULT= 4 ISPLIT= 8 -2: X=0.88620000 Y=0.95680000 Z=0.84210000 -2: X=0.38620000 Y=0.45680000 Z=0.65790000 -2: X=0.61380000 Y=0.54320000 Z=0.34210000 S NPT= 781 R0=.000100000 RMT= 1.45 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=0.44520000 Y=0.15020000 Z=0.36250000 MULT= 4 ISPLIT= 8 -3: X=0.55480000 Y=0.84980000 Z=0.63750000 -3: X=0.05480000 Y=0.34980000 Z=0.86250000 -3: X=0.94520000 Y=0.65020000 Z=0.13750000 S NPT= 781 R0=.000100000 RMT= 1.45 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=0.19930000 Y=0.19790000 Z=0.11410000 MULT= 4 ISPLIT= 8 -4: X=0.80070000 Y=0.80210000 Z=0.88590000 -4: X=0.30070000 Y=0.30210000 Z=0.61410000 -4: X=0.69930000 Y=0.69790000 Z=0.38590000 N NPT= 781 R0=.000100000 RMT= 1.45 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00240000 Y=0.32330000 Z=0.08710000 MULT= 4 ISPLIT= 8 -5: X=0.99760000 Y=0.67670000 Z=0.91290000 -5: X=0.49760000 Y=0.17670000 Z=0.58710000 -5: X=0.50240000 Y=0.82330000 Z=0.41290000 N NPT= 781 R0=.000100000 RMT= 1.45 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12376000 Y=0.26963000 Z=0.60706000 MULT= 4 ISPLIT= 8 -6: X=0.87624000 Y=0.73037000 Z=0.39294000 -6: X=0.37624000 Y=0.23037000 Z=0.10706000 -6: X=0.62376000 Y=0.76963000 Z=0.89294000 As NPT= 781 R0=.000050000 RMT= 1.60 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.01240000 Y=0.76530000 Z=0.47490000 MULT= 4 ISPLIT= 8 -7: X=0.98760000 Y=0.23470000 Z=0.52510000 -7: X=0.48760000 Y=0.73470000 Z=0.97490000 -7: X=0.51240000 Y=0.26530000 Z=0.02510000 F NPT= 781 R0=.000100000 RMT= 1.52 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=0.07980000 Y=0.16440000 Z=0.77850000 MULT= 4 ISPLIT= 8 -8: X=0.92020000 Y=0.83560000 Z=0.22150000 -8: X=0.42020000 Y=0.33560000 Z=0.27850000 -8: X=0.57980000 Y=0.66440000 Z=0.72150000 F NPT= 781 R0=.000100000 RMT= 1.52 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=0.23450000 Y=0.70750000 Z=0.18710000 MULT= 4 ISPLIT= 8 -9: X=0.76550000 Y=0.29250000 Z=0.81290000 -9: X=0.26550000 Y=0.79250000 Z=0.68710000 -9: X=0.73450000 Y=0.20750000 Z=0.31290000 F NPT= 781 R0=.000100000 RMT= 1.52 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=0.17110000 Y=0.36800000 Z=0.43790000 MULT= 4 ISPLIT= 8 -10: X=0.82890000 Y=0.63200000 Z=0.56210000 -10: X=0.32890000 Y=0.13200000 Z=0.93790000 -10: X=0.67110000 Y=0.86800000 Z=0.06210000 F NPT= 781 R0=.000100000 RMT= 1.52 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=0.40240000 Y=0.56160000 Z=0.19660000 MULT= 4 ISPLIT= 8 -11: X=0.59760000 Y=0.43840000 Z=0.80340000 -11: X=0.09760000 Y=0.93840000 Z=0.69660000 -11: X=0.90240000 Y=0.06160000 Z=0.30340000 F NPT= 781 R0=.000100000 RMT= 1.52 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=0.16110000 Y=0.09480000 Z=0.52380000 MULT= 4 ISPLIT= 8 -12: X=0.83890000 Y=0.90520000 Z=0.47620000 -12: X=0.33890000 Y=0.40520000 Z=0.02380000 -12: X=0.66110000 Y=0.59480000 Z=0.97620000 F NPT= 781 R0=.000100000 RMT= 1.52 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000