P LATTICE,NONEQUIV.ATOMS 30 33 Pna21 MODE OF CALC=RELA unit=bohr 33.614448 14.075058 32.289373 90.000000 90.000000 90.000000 ATOM -1: X=0.02234000 Y=0.34431000 Z=0.60560000 MULT= 4 ISPLIT= 8 -1: X=0.97766000 Y=0.65569000 Z=0.10560000 -1: X=0.47766000 Y=0.84431000 Z=0.10560000 -1: X=0.52234000 Y=0.15569000 Z=0.60560000 Xe NPT= 781 R0=.000010000 RMT= 2.11 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25518000 Y=0.34311000 Z=0.33944000 MULT= 4 ISPLIT= 8 -2: X=0.74482000 Y=0.65689000 Z=0.83944000 -2: X=0.24482000 Y=0.84311000 Z=0.83944000 -2: X=0.75518000 Y=0.15689000 Z=0.33944000 Xe NPT= 781 R0=.000010000 RMT= 2.11 Z: 54.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04558000 Y=0.39320000 Z=0.11861000 MULT= 4 ISPLIT= 8 -3: X=0.95442000 Y=0.60680000 Z=0.61861000 -3: X=0.45442000 Y=0.89320000 Z=0.61861000 -3: X=0.54558000 Y=0.10680000 Z=0.11861000 Cl NPT= 781 R0=.000100000 RMT= 2.22 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18735000 Y=0.60660000 Z=0.34227000 MULT= 4 ISPLIT= 8 -4: X=0.81265000 Y=0.39340000 Z=0.84227000 -4: X=0.31265000 Y=0.10660000 Z=0.84227000 -4: X=0.68735000 Y=0.89340000 Z=0.34227000 Cl NPT= 781 R0=.000100000 RMT= 2.22 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33164000 Y=0.35690000 Z=0.08622000 MULT= 4 ISPLIT= 8 -5: X=0.66836000 Y=0.64310000 Z=0.58622000 -5: X=0.16836000 Y=0.85690000 Z=0.58622000 -5: X=0.83164000 Y=0.14310000 Z=0.08622000 Sb NPT= 781 R0=.000010000 RMT= 1.82 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 -6: X=0.29964000 Y=0.44253000 Z=0.61506000 MULT= 4 ISPLIT= 8 -6: X=0.70036000 Y=0.55747000 Z=0.11506000 -6: X=0.20036000 Y=0.94253000 Z=0.11506000 -6: X=0.79964000 Y=0.05747000 Z=0.61506000 Sb NPT= 781 R0=.000010000 RMT= 1.82 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 -7: X=0.03137000 Y=0.05375000 Z=0.34171000 MULT= 4 ISPLIT= 8 -7: X=0.96863000 Y=0.94625000 Z=0.84171000 -7: X=0.46863000 Y=0.55375000 Z=0.84171000 -7: X=0.53137000 Y=0.44625000 Z=0.34171000 Sb NPT= 781 R0=.000010000 RMT= 1.82 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 -8: X=0.09760000 Y=0.36496000 Z=0.86330000 MULT= 4 ISPLIT= 8 -8: X=0.90240000 Y=0.63504000 Z=0.36330000 -8: X=0.40240000 Y=0.86496000 Z=0.36330000 -8: X=0.59760000 Y=0.13504000 Z=0.86330000 Sb NPT= 781 R0=.000010000 RMT= 1.82 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 -9: X=0.39010000 Y=0.22660000 Z=0.01560000 MULT= 4 ISPLIT= 8 -9: X=0.60990000 Y=0.77340000 Z=0.51560000 -9: X=0.10990000 Y=0.72660000 Z=0.51560000 -9: X=0.89010000 Y=0.27340000 Z=0.01560000 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=0.28680000 Y=0.48070000 Z=0.00480000 MULT= 4 ISPLIT= 8 -10: X=0.71320000 Y=0.51930000 Z=0.50480000 -10: X=0.21320000 Y=0.98070000 Z=0.50480000 -10: X=0.78680000 Y=0.01930000 Z=0.00480000 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=0.26370000 Y=0.45430000 Z=0.15720000 MULT= 4 ISPLIT= 8 -11: X=0.73630000 Y=0.54570000 Z=0.65720000 -11: X=0.23630000 Y=0.95430000 Z=0.65720000 -11: X=0.76370000 Y=0.04570000 Z=0.15720000 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=0.25280000 Y=0.16320000 Z=0.06810000 MULT= 4 ISPLIT= 8 -12: X=0.74720000 Y=0.83680000 Z=0.56810000 -12: X=0.24720000 Y=0.66320000 Z=0.56810000 -12: X=0.75280000 Y=0.33680000 Z=0.06810000 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 -13: X=0.36870000 Y=0.21180000 Z=0.16770000 MULT= 4 ISPLIT= 8 -13: X=0.63130000 Y=0.78820000 Z=0.66770000 -13: X=0.13130000 Y=0.71180000 Z=0.66770000 -13: X=0.86870000 Y=0.28820000 Z=0.16770000 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 -14: X=0.09480000 Y=0.03440000 Z=0.60350000 MULT= 4 ISPLIT= 8 -14: X=0.90520000 Y=0.96560000 Z=0.10350000 -14: X=0.40520000 Y=0.53440000 Z=0.10350000 -14: X=0.59480000 Y=0.46560000 Z=0.60350000 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 -15: X=0.11250000 Y=0.07700000 Z=0.10650000 MULT= 4 ISPLIT= 8 -15: X=0.88750000 Y=0.92300000 Z=0.60650000 -15: X=0.38750000 Y=0.57700000 Z=0.60650000 -15: X=0.61250000 Y=0.42300000 Z=0.10650000 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 -16: X=0.15080000 Y=0.74500000 Z=0.15740000 MULT= 4 ISPLIT= 8 -16: X=0.84920000 Y=0.25500000 Z=0.65740000 -16: X=0.34920000 Y=0.24500000 Z=0.65740000 -16: X=0.65080000 Y=0.75500000 Z=0.15740000 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 -17: X=0.20440000 Y=0.34180000 Z=0.61580000 MULT= 4 ISPLIT= 8 -17: X=0.79560000 Y=0.65820000 Z=0.11580000 -17: X=0.29560000 Y=0.84180000 Z=0.11580000 -17: X=0.70440000 Y=0.15820000 Z=0.61580000 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 -18: X=0.31190000 Y=0.36750000 Z=0.51230000 MULT= 4 ISPLIT= 8 -18: X=0.68810000 Y=0.63250000 Z=0.01230000 -18: X=0.18810000 Y=0.86750000 Z=0.01230000 -18: X=0.81190000 Y=0.13250000 Z=0.51230000 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 -19: X=0.21900000 Y=0.04570000 Z=0.21140000 MULT= 4 ISPLIT= 8 -19: X=0.78100000 Y=0.95430000 Z=0.71140000 -19: X=0.28100000 Y=0.54570000 Z=0.71140000 -19: X=0.71900000 Y=0.45430000 Z=0.21140000 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 -20: X=0.43440000 Y=0.35120000 Z=0.34240000 MULT= 4 ISPLIT= 8 -20: X=0.56560000 Y=0.64880000 Z=0.84240000 -20: X=0.06560000 Y=0.85120000 Z=0.84240000 -20: X=0.93440000 Y=0.14880000 Z=0.34240000 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 -21: X=0.07950000 Y=0.26050000 Z=0.30610000 MULT= 4 ISPLIT= 8 -21: X=0.92050000 Y=0.73950000 Z=0.80610000 -21: X=0.42050000 Y=0.76050000 Z=0.80610000 -21: X=0.57950000 Y=0.23950000 Z=0.30610000 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 -22: X=0.01700000 Y=0.17860000 Z=0.88210000 MULT= 4 ISPLIT= 8 -22: X=0.98300000 Y=0.82140000 Z=0.38210000 -22: X=0.48300000 Y=0.67860000 Z=0.38210000 -22: X=0.51700000 Y=0.32140000 Z=0.88210000 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 -23: X=0.62160000 Y=0.57620000 Z=0.34760000 MULT= 4 ISPLIT= 8 -23: X=0.37840000 Y=0.42380000 Z=0.84760000 -23: X=0.87840000 Y=0.07620000 Z=0.84760000 -23: X=0.12160000 Y=0.92380000 Z=0.34760000 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 -24: X=0.51410000 Y=0.53980000 Z=0.24300000 MULT= 4 ISPLIT= 8 -24: X=0.48590000 Y=0.46020000 Z=0.74300000 -24: X=0.98590000 Y=0.03980000 Z=0.74300000 -24: X=0.01410000 Y=0.96020000 Z=0.24300000 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 -25: X=0.04200000 Y=0.11570000 Z=0.44690000 MULT= 4 ISPLIT= 8 -25: X=0.95800000 Y=0.88430000 Z=0.94690000 -25: X=0.45800000 Y=0.61570000 Z=0.94690000 -25: X=0.54200000 Y=0.38430000 Z=0.44690000 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 -26: X=0.34890000 Y=0.74830000 Z=0.44150000 MULT= 4 ISPLIT= 8 -26: X=0.65110000 Y=0.25170000 Z=0.94150000 -26: X=0.15110000 Y=0.24830000 Z=0.94150000 -26: X=0.84890000 Y=0.75170000 Z=0.44150000 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 -27: X=0.03440000 Y=0.45790000 Z=0.78630000 MULT= 4 ISPLIT= 8 -27: X=0.96560000 Y=0.54210000 Z=0.28630000 -27: X=0.46560000 Y=0.95790000 Z=0.28630000 -27: X=0.53440000 Y=0.04210000 Z=0.78630000 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 -28: X=0.45280000 Y=0.00160000 Z=0.43790000 MULT= 4 ISPLIT= 8 -28: X=0.54720000 Y=0.99840000 Z=0.93790000 -28: X=0.04720000 Y=0.50160000 Z=0.93790000 -28: X=0.95280000 Y=0.49840000 Z=0.43790000 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 -29: X=0.13830000 Y=0.20730000 Z=0.78950000 MULT= 4 ISPLIT= 8 -29: X=0.86170000 Y=0.79270000 Z=0.28950000 -29: X=0.36170000 Y=0.70730000 Z=0.28950000 -29: X=0.63830000 Y=0.29270000 Z=0.78950000 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 -30: X=0.32730000 Y=0.03820000 Z=0.34780000 MULT= 4 ISPLIT= 8 -30: X=0.67270000 Y=0.96180000 Z=0.84780000 -30: X=0.17270000 Y=0.53820000 Z=0.84780000 -30: X=0.82730000 Y=0.46180000 Z=0.34780000 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