P LATTICE,NONEQUIV.ATOMS 33 33 Pna21 MODE OF CALC=RELA unit=bohr 39.002058 12.670614 31.477168 90.000000 90.000000 90.000000 ATOM -1: X=0.12160000 Y=0.01730000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.87840000 Y=0.98270000 Z=0.50000000 -1: X=0.37840000 Y=0.51730000 Z=0.50000000 -1: X=0.62160000 Y=0.48270000 Z=0.00000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.07970000 Y=0.28160000 Z=0.34240000 MULT= 4 ISPLIT=15 -2: X=0.92030000 Y=0.71840000 Z=0.84240000 -2: X=0.42030000 Y=0.78160000 Z=0.84240000 -2: X=0.57970000 Y=0.21840000 Z=0.34240000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37750000 Y=0.51490000 Z=0.18550000 MULT= 4 ISPLIT=15 -3: X=0.62250000 Y=0.48510000 Z=0.68550000 -3: X=0.12250000 Y=0.01490000 Z=0.68550000 -3: X=0.87750000 Y=0.98510000 Z=0.18550000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.29710000 Y=0.14010000 Z=0.45120000 MULT= 4 ISPLIT=15 -4: X=0.70290000 Y=0.85990000 Z=0.95120000 -4: X=0.20290000 Y=0.64010000 Z=0.95120000 -4: X=0.79710000 Y=0.35990000 Z=0.45120000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.05120000 Y=0.39940000 Z=0.04730000 MULT= 4 ISPLIT=15 -5: X=0.94880000 Y=0.60060000 Z=0.54730000 -5: X=0.44880000 Y=0.89940000 Z=0.54730000 -5: X=0.55120000 Y=0.10060000 Z=0.04730000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.24740000 Y=0.20590000 Z=0.06070000 MULT= 4 ISPLIT=15 -6: X=0.75260000 Y=0.79410000 Z=0.56070000 -6: X=0.25260000 Y=0.70590000 Z=0.56070000 -6: X=0.74740000 Y=0.29410000 Z=0.06070000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.39310000 Y=0.36240000 Z=0.67210000 MULT= 4 ISPLIT=15 -7: X=0.60690000 Y=0.63760000 Z=0.17210000 -7: X=0.10690000 Y=0.86240000 Z=0.17210000 -7: X=0.89310000 Y=0.13760000 Z=0.67210000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00790000 Y=0.70030000 Z=0.33390000 MULT= 4 ISPLIT=15 -8: X=0.99210000 Y=0.29970000 Z=0.83390000 -8: X=0.49210000 Y=0.20030000 Z=0.83390000 -8: X=0.50790000 Y=0.79970000 Z=0.33390000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.17840000 Y=0.43400000 Z=0.46780000 MULT= 4 ISPLIT=15 -9: X=0.82160000 Y=0.56600000 Z=0.96780000 -9: X=0.32160000 Y=0.93400000 Z=0.96780000 -9: X=0.67840000 Y=0.06600000 Z=0.46780000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.15290000 Y=0.87470000 Z=0.33950000 MULT= 4 ISPLIT=15 -10: X=0.84710000 Y=0.12530000 Z=0.83950000 -10: X=0.34710000 Y=0.37470000 Z=0.83950000 -10: X=0.65290000 Y=0.62530000 Z=0.33950000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.16590000 Y=0.40500000 Z=0.19700000 MULT= 4 ISPLIT=15 -11: X=0.83410000 Y=0.59500000 Z=0.69700000 -11: X=0.33410000 Y=0.90500000 Z=0.69700000 -11: X=0.66590000 Y=0.09500000 Z=0.19700000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -12: X=0.04650000 Y=0.43420000 Z=0.66190000 MULT= 4 ISPLIT=15 -12: X=0.95350000 Y=0.56580000 Z=0.16190000 -12: X=0.45350000 Y=0.93420000 Z=0.16190000 -12: X=0.54650000 Y=0.06580000 Z=0.66190000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -13: X=0.30930000 Y=0.11170000 Z=0.22530000 MULT= 4 ISPLIT=15 -13: X=0.69070000 Y=0.88830000 Z=0.72530000 -13: X=0.19070000 Y=0.61170000 Z=0.72530000 -13: X=0.80930000 Y=0.38830000 Z=0.22530000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -14: X=0.24570000 Y=0.25340000 Z=0.64350000 MULT= 4 ISPLIT=15 -14: X=0.75430000 Y=0.74660000 Z=0.14350000 -14: X=0.25430000 Y=0.75340000 Z=0.14350000 -14: X=0.74570000 Y=0.24660000 Z=0.64350000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -15: X=0.41100000 Y=0.32590000 Z=0.01890000 MULT= 4 ISPLIT=15 -15: X=0.58900000 Y=0.67410000 Z=0.51890000 -15: X=0.08900000 Y=0.82590000 Z=0.51890000 -15: X=0.91100000 Y=0.17410000 Z=0.01890000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -16: X=0.47040000 Y=0.37470000 Z=0.45800000 MULT= 4 ISPLIT=15 -16: X=0.52960000 Y=0.62530000 Z=0.95800000 -16: X=0.02960000 Y=0.87470000 Z=0.95800000 -16: X=0.97040000 Y=0.12530000 Z=0.45800000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -17: X=0.01020000 Y=0.17580000 Z=0.25490000 MULT= 4 ISPLIT=15 -17: X=0.98980000 Y=0.82420000 Z=0.75490000 -17: X=0.48980000 Y=0.67580000 Z=0.75490000 -17: X=0.51020000 Y=0.32420000 Z=0.25490000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -18: X=0.36580000 Y=0.58300000 Z=0.30780000 MULT= 4 ISPLIT=15 -18: X=0.63420000 Y=0.41700000 Z=0.80780000 -18: X=0.13420000 Y=0.08300000 Z=0.80780000 -18: X=0.86580000 Y=0.91700000 Z=0.30780000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -19: X=0.32360000 Y=0.27430000 Z=0.46410000 MULT= 4 ISPLIT=15 -19: X=0.67640000 Y=0.72570000 Z=0.96410000 -19: X=0.17640000 Y=0.77430000 Z=0.96410000 -19: X=0.82360000 Y=0.22570000 Z=0.46410000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -20: X=0.07410000 Y=0.27490000 Z=0.02600000 MULT= 4 ISPLIT=15 -20: X=0.92590000 Y=0.72510000 Z=0.52600000 -20: X=0.42590000 Y=0.77490000 Z=0.52600000 -20: X=0.57410000 Y=0.22510000 Z=0.02600000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -21: X=0.20270000 Y=0.16730000 Z=0.02510000 MULT= 4 ISPLIT=15 -21: X=0.79730000 Y=0.83270000 Z=0.52510000 -21: X=0.29730000 Y=0.66730000 Z=0.52510000 -21: X=0.70270000 Y=0.33270000 Z=0.02510000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -22: X=0.39270000 Y=0.39980000 Z=0.60740000 MULT= 4 ISPLIT=15 -22: X=0.60730000 Y=0.60020000 Z=0.10740000 -22: X=0.10730000 Y=0.89980000 Z=0.10740000 -22: X=0.89270000 Y=0.10020000 Z=0.60740000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -23: X=0.03550000 Y=0.54550000 Z=0.33390000 MULT= 4 ISPLIT=15 -23: X=0.96450000 Y=0.45450000 Z=0.83390000 -23: X=0.46450000 Y=0.04550000 Z=0.83390000 -23: X=0.53550000 Y=0.95450000 Z=0.33390000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -24: X=0.14180000 Y=0.37650000 Z=0.42110000 MULT= 4 ISPLIT=15 -24: X=0.85820000 Y=0.62350000 Z=0.92110000 -24: X=0.35820000 Y=0.87650000 Z=0.92110000 -24: X=0.64180000 Y=0.12350000 Z=0.42110000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -25: X=0.12480000 Y=0.01220000 Z=0.35270000 MULT= 4 ISPLIT=15 -25: X=0.87520000 Y=0.98780000 Z=0.85270000 -25: X=0.37520000 Y=0.51220000 Z=0.85270000 -25: X=0.62480000 Y=0.48780000 Z=0.35270000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -26: X=0.12980000 Y=0.35890000 Z=0.25180000 MULT= 4 ISPLIT=15 -26: X=0.87020000 Y=0.64110000 Z=0.75180000 -26: X=0.37020000 Y=0.85890000 Z=0.75180000 -26: X=0.62980000 Y=0.14110000 Z=0.25180000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -27: X=0.07230000 Y=0.24500000 Z=0.66540000 MULT= 4 ISPLIT=15 -27: X=0.92770000 Y=0.75500000 Z=0.16540000 -27: X=0.42770000 Y=0.74500000 Z=0.16540000 -27: X=0.57230000 Y=0.25500000 Z=0.66540000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -28: X=0.33600000 Y=0.25960000 Z=0.21160000 MULT= 4 ISPLIT=15 -28: X=0.66400000 Y=0.74040000 Z=0.71160000 -28: X=0.16400000 Y=0.75960000 Z=0.71160000 -28: X=0.83600000 Y=0.24040000 Z=0.21160000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -29: X=0.20360000 Y=0.12970000 Z=0.64900000 MULT= 4 ISPLIT=15 -29: X=0.79640000 Y=0.87030000 Z=0.14900000 -29: X=0.29640000 Y=0.62970000 Z=0.14900000 -29: X=0.70360000 Y=0.37030000 Z=0.64900000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -30: X=0.39370000 Y=0.43540000 Z=0.07910000 MULT= 4 ISPLIT=15 -30: X=0.60630000 Y=0.56460000 Z=0.57910000 -30: X=0.10630000 Y=0.93540000 Z=0.57910000 -30: X=0.89370000 Y=0.06460000 Z=0.07910000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -31: X=0.00650000 Y=0.18490000 Z=0.42170000 MULT= 4 ISPLIT=15 -31: X=0.99350000 Y=0.81510000 Z=0.92170000 -31: X=0.49350000 Y=0.68490000 Z=0.92170000 -31: X=0.50650000 Y=0.31510000 Z=0.42170000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -32: X=0.45830000 Y=0.39450000 Z=0.22820000 MULT= 4 ISPLIT=15 -32: X=0.54170000 Y=0.60550000 Z=0.72820000 -32: X=0.04170000 Y=0.89450000 Z=0.72820000 -32: X=0.95830000 Y=0.10550000 Z=0.22820000 C NPT= 781 R0=.000100000 RMT= 2.00000 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 -33: X=0.36610000 Y=0.60470000 Z=0.37720000 MULT= 4 ISPLIT=15 -33: X=0.63390000 Y=0.39530000 Z=0.87720000 -33: X=0.13390000 Y=0.10470000 Z=0.87720000 -33: X=0.86610000 Y=0.89530000 Z=0.37720000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000