P LATTICE,NONEQUIV.ATOMS 17 33 Pna21 MODE OF CALC=RELA unit=bohr 25.490516 28.958163 21.374692 90.000000 90.000000 90.000000 ATOM -1: X=0.27590000 Y=0.39270000 Z=0.59340000 MULT= 4 ISPLIT= 8 -1: X=0.72410000 Y=0.60730000 Z=0.09340000 -1: X=0.22410000 Y=0.89270000 Z=0.09340000 -1: X=0.77590000 Y=0.10730000 Z=0.59340000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22330000 Y=0.59950000 Z=0.39400000 MULT= 4 ISPLIT= 8 -2: X=0.77670000 Y=0.40050000 Z=0.89400000 -2: X=0.27670000 Y=0.09950000 Z=0.89400000 -2: X=0.72330000 Y=0.90050000 Z=0.39400000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.32720000 Y=0.05150000 Z=0.13740000 MULT= 4 ISPLIT= 8 -3: X=0.67280000 Y=0.94850000 Z=0.63740000 -3: X=0.17280000 Y=0.55150000 Z=0.63740000 -3: X=0.82720000 Y=0.44850000 Z=0.13740000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33380000 Y=0.44530000 Z=0.36840000 MULT= 4 ISPLIT= 8 -4: X=0.66620000 Y=0.55470000 Z=0.86840000 -4: X=0.16620000 Y=0.94530000 Z=0.86840000 -4: X=0.83380000 Y=0.05470000 Z=0.36840000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12150000 Y=0.45060000 Z=0.43230000 MULT= 4 ISPLIT= 8 -5: X=0.87850000 Y=0.54940000 Z=0.93230000 -5: X=0.37850000 Y=0.95060000 Z=0.93230000 -5: X=0.62150000 Y=0.04940000 Z=0.43230000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.13020000 Y=0.05410000 Z=0.07440000 MULT= 4 ISPLIT= 8 -6: X=0.86980000 Y=0.94590000 Z=0.57440000 -6: X=0.36980000 Y=0.55410000 Z=0.57440000 -6: X=0.63020000 Y=0.44590000 Z=0.07440000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07190000 Y=0.38690000 Z=0.66130000 MULT= 4 ISPLIT= 8 -7: X=0.92810000 Y=0.61310000 Z=0.16130000 -7: X=0.42810000 Y=0.88690000 Z=0.16130000 -7: X=0.57190000 Y=0.11310000 Z=0.66130000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.43030000 Y=0.61230000 Z=0.34410000 MULT= 4 ISPLIT= 8 -8: X=0.56970000 Y=0.38770000 Z=0.84410000 -8: X=0.06970000 Y=0.11230000 Z=0.84410000 -8: X=0.93030000 Y=0.88770000 Z=0.34410000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.51760000 Y=0.60320000 Z=0.03020000 MULT= 4 ISPLIT= 8 -9: X=0.48240000 Y=0.39680000 Z=0.53020000 -9: X=0.98240000 Y=0.10320000 Z=0.53020000 -9: X=0.01760000 Y=0.89680000 Z=0.03020000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.02290000 Y=0.61220000 Z=0.48000000 MULT= 4 ISPLIT= 8 -10: X=0.97710000 Y=0.38780000 Z=0.98000000 -10: X=0.47710000 Y=0.11220000 Z=0.98000000 -10: X=0.52290000 Y=0.88780000 Z=0.48000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.22060000 Y=0.28630000 Z=0.39820000 MULT= 4 ISPLIT= 8 -11: X=0.77940000 Y=0.71370000 Z=0.89820000 -11: X=0.27940000 Y=0.78630000 Z=0.89820000 -11: X=0.72060000 Y=0.21370000 Z=0.39820000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.23340000 Y=0.21670000 Z=0.08430000 MULT= 4 ISPLIT= 8 -12: X=0.76660000 Y=0.78330000 Z=0.58430000 -12: X=0.26660000 Y=0.71670000 Z=0.58430000 -12: X=0.73340000 Y=0.28330000 Z=0.08430000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.68480000 Y=0.50760000 Z=0.30300000 MULT= 4 ISPLIT= 8 -13: X=0.31520000 Y=0.49240000 Z=0.80300000 -13: X=0.81520000 Y=0.00760000 Z=0.80300000 -13: X=0.18480000 Y=0.99240000 Z=0.30300000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.18750000 Y=0.48590000 Z=0.19600000 MULT= 4 ISPLIT= 8 -14: X=0.81250000 Y=0.51410000 Z=0.69600000 -14: X=0.31250000 Y=0.98590000 Z=0.69600000 -14: X=0.68750000 Y=0.01410000 Z=0.19600000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.43550000 Y=0.12140000 Z=0.34280000 MULT= 4 ISPLIT= 8 -15: X=0.56450000 Y=0.87860000 Z=0.84280000 -15: X=0.06450000 Y=0.62140000 Z=0.84280000 -15: X=0.93550000 Y=0.37860000 Z=0.34280000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.45570000 Y=0.36440000 Z=0.18020000 MULT= 4 ISPLIT= 8 -16: X=0.54430000 Y=0.63560000 Z=0.68020000 -16: X=0.04430000 Y=0.86440000 Z=0.68020000 -16: X=0.95570000 Y=0.13560000 Z=0.18020000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.17470000 Y=0.73660000 Z=0.22690000 MULT= 4 ISPLIT= 8 -17: X=0.82530000 Y=0.26340000 Z=0.72690000 -17: X=0.32530000 Y=0.23660000 Z=0.72690000 -17: X=0.67470000 Y=0.76340000 Z=0.22690000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000