P LATTICE,NONEQUIV.ATOMS 17 58 Pnnm MODE OF CALC=RELA unit=bohr 18.808444 27.062768 17.213515 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 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 -2: X=0.05450000 Y=0.03390000 Z=0.41550000 MULT= 8 ISPLIT= 8 -2: X=0.94550000 Y=0.96610000 Z=0.58450000 -2: X=0.05450000 Y=0.03390000 Z=0.58450000 -2: X=0.94550000 Y=0.96610000 Z=0.41550000 -2: X=0.44550000 Y=0.53390000 Z=0.91550000 -2: X=0.55450000 Y=0.46610000 Z=0.08450000 -2: X=0.44550000 Y=0.53390000 Z=0.08450000 -2: X=0.55450000 Y=0.46610000 Z=0.91550000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.03430000 Y=0.12070000 Z=0.32920000 MULT= 8 ISPLIT= 8 -3: X=0.96570000 Y=0.87930000 Z=0.67080000 -3: X=0.03430000 Y=0.12070000 Z=0.67080000 -3: X=0.96570000 Y=0.87930000 Z=0.32920000 -3: X=0.46570000 Y=0.62070000 Z=0.82920000 -3: X=0.53430000 Y=0.37930000 Z=0.17080000 -3: X=0.46570000 Y=0.62070000 Z=0.17080000 -3: X=0.53430000 Y=0.37930000 Z=0.82920000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17460000 Y=0.00740000 Z=0.33880000 MULT= 8 ISPLIT= 8 -4: X=0.82540000 Y=0.99260000 Z=0.66120000 -4: X=0.17460000 Y=0.00740000 Z=0.66120000 -4: X=0.82540000 Y=0.99260000 Z=0.33880000 -4: X=0.32540000 Y=0.50740000 Z=0.83880000 -4: X=0.67460000 Y=0.49260000 Z=0.16120000 -4: X=0.32540000 Y=0.50740000 Z=0.16120000 -4: X=0.67460000 Y=0.49260000 Z=0.83880000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.27320000 Y=0.31440000 Z=0.42300000 MULT= 8 ISPLIT= 8 -5: X=0.72680000 Y=0.68560000 Z=0.57700000 -5: X=0.27320000 Y=0.31440000 Z=0.57700000 -5: X=0.72680000 Y=0.68560000 Z=0.42300000 -5: X=0.22680000 Y=0.81440000 Z=0.92300000 -5: X=0.77320000 Y=0.18560000 Z=0.07700000 -5: X=0.22680000 Y=0.81440000 Z=0.07700000 -5: X=0.77320000 Y=0.18560000 Z=0.92300000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.22150000 Y=0.19490000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.77850000 Y=0.80510000 Z=0.00000000 -6: X=0.27850000 Y=0.69490000 Z=0.50000000 -6: X=0.72150000 Y=0.30510000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.31270000 Y=0.12030000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.68730000 Y=0.87970000 Z=0.00000000 -7: X=0.18730000 Y=0.62030000 Z=0.50000000 -7: X=0.81270000 Y=0.37970000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.13980000 Y=0.21330000 Z=0.12910000 MULT= 8 ISPLIT= 8 -8: X=0.86020000 Y=0.78670000 Z=0.87090000 -8: X=0.13980000 Y=0.21330000 Z=0.87090000 -8: X=0.86020000 Y=0.78670000 Z=0.12910000 -8: X=0.36020000 Y=0.71330000 Z=0.62910000 -8: X=0.63980000 Y=0.28670000 Z=0.37090000 -8: X=0.36020000 Y=0.71330000 Z=0.37090000 -8: X=0.63980000 Y=0.28670000 Z=0.62910000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.32550000 Y=0.06130000 Z=0.12910000 MULT= 8 ISPLIT= 8 -9: X=0.67450000 Y=0.93870000 Z=0.87090000 -9: X=0.32550000 Y=0.06130000 Z=0.87090000 -9: X=0.67450000 Y=0.93870000 Z=0.12910000 -9: X=0.17450000 Y=0.56130000 Z=0.62910000 -9: X=0.82550000 Y=0.43870000 Z=0.37090000 -9: X=0.17450000 Y=0.56130000 Z=0.37090000 -9: X=0.82550000 Y=0.43870000 Z=0.62910000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.39250000 Y=0.28520000 Z=0.34320000 MULT= 8 ISPLIT= 8 -10: X=0.60750000 Y=0.71480000 Z=0.65680000 -10: X=0.39250000 Y=0.28520000 Z=0.65680000 -10: X=0.60750000 Y=0.71480000 Z=0.34320000 -10: X=0.10750000 Y=0.78520000 Z=0.84320000 -10: X=0.89250000 Y=0.21480000 Z=0.15680000 -10: X=0.10750000 Y=0.78520000 Z=0.15680000 -10: X=0.89250000 Y=0.21480000 Z=0.84320000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.21240000 Y=0.39140000 Z=0.34320000 MULT= 8 ISPLIT= 8 -11: X=0.78760000 Y=0.60860000 Z=0.65680000 -11: X=0.21240000 Y=0.39140000 Z=0.65680000 -11: X=0.78760000 Y=0.60860000 Z=0.34320000 -11: X=0.28760000 Y=0.89140000 Z=0.84320000 -11: X=0.71240000 Y=0.10860000 Z=0.15680000 -11: X=0.28760000 Y=0.89140000 Z=0.15680000 -11: X=0.71240000 Y=0.10860000 Z=0.84320000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.40540000 Y=0.34410000 Z=0.21410000 MULT= 8 ISPLIT= 8 -12: X=0.59460000 Y=0.65590000 Z=0.78590000 -12: X=0.40540000 Y=0.34410000 Z=0.78590000 -12: X=0.59460000 Y=0.65590000 Z=0.21410000 -12: X=0.09460000 Y=0.84410000 Z=0.71410000 -12: X=0.90540000 Y=0.15590000 Z=0.28590000 -12: X=0.09460000 Y=0.84410000 Z=0.28590000 -12: X=0.90540000 Y=0.15590000 Z=0.71410000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.29410000 Y=0.40980000 Z=0.21410000 MULT= 8 ISPLIT= 8 -13: X=0.70590000 Y=0.59020000 Z=0.78590000 -13: X=0.29410000 Y=0.40980000 Z=0.78590000 -13: X=0.70590000 Y=0.59020000 Z=0.21410000 -13: X=0.20590000 Y=0.90980000 Z=0.71410000 -13: X=0.79410000 Y=0.09020000 Z=0.28590000 -13: X=0.20590000 Y=0.90980000 Z=0.28590000 -13: X=0.79410000 Y=0.09020000 Z=0.71410000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.15220000 Y=0.15640000 Z=0.25370000 MULT= 8 ISPLIT= 8 -14: X=0.84780000 Y=0.84360000 Z=0.74630000 -14: X=0.15220000 Y=0.15640000 Z=0.74630000 -14: X=0.84780000 Y=0.84360000 Z=0.25370000 -14: X=0.34780000 Y=0.65640000 Z=0.75370000 -14: X=0.65220000 Y=0.34360000 Z=0.24630000 -14: X=0.34780000 Y=0.65640000 Z=0.24630000 -14: X=0.65220000 Y=0.34360000 Z=0.75370000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.24290000 Y=0.07670000 Z=0.25130000 MULT= 8 ISPLIT= 8 -15: X=0.75710000 Y=0.92330000 Z=0.74870000 -15: X=0.24290000 Y=0.07670000 Z=0.74870000 -15: X=0.75710000 Y=0.92330000 Z=0.25130000 -15: X=0.25710000 Y=0.57670000 Z=0.75130000 -15: X=0.74290000 Y=0.42330000 Z=0.24870000 -15: X=0.25710000 Y=0.57670000 Z=0.24870000 -15: X=0.74290000 Y=0.42330000 Z=0.75130000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.00770000 Y=0.24310000 Z=0.07980000 MULT= 8 ISPLIT= 8 -16: X=0.99230000 Y=0.75690000 Z=0.92020000 -16: X=0.00770000 Y=0.24310000 Z=0.92020000 -16: X=0.99230000 Y=0.75690000 Z=0.07980000 -16: X=0.49230000 Y=0.74310000 Z=0.57980000 -16: X=0.50770000 Y=0.25690000 Z=0.42020000 -16: X=0.49230000 Y=0.74310000 Z=0.42020000 -16: X=0.50770000 Y=0.25690000 Z=0.57980000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.15370000 Y=0.46580000 Z=0.42020000 MULT= 8 ISPLIT= 8 -17: X=0.84630000 Y=0.53420000 Z=0.57980000 -17: X=0.15370000 Y=0.46580000 Z=0.57980000 -17: X=0.84630000 Y=0.53420000 Z=0.42020000 -17: X=0.34630000 Y=0.96580000 Z=0.92020000 -17: X=0.65370000 Y=0.03420000 Z=0.07980000 -17: X=0.34630000 Y=0.96580000 Z=0.07980000 -17: X=0.65370000 Y=0.03420000 Z=0.92020000 C NPT= 781 R0=.000100000 RMT= 1.32 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000