P LATTICE,NONEQUIV.ATOMS 38 4 P21 MODE OF CALC=RELA unit=bohr 19.517092 19.517092 19.517092 90.000000 90.000000 90.025000 ATOM -1: X=0.16250000 Y=0.91260000 Z=0.19050000 MULT= 2 ISPLIT= 8 -1: X=0.83750000 Y=0.08740000 Z=0.69050000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33750000 Y=0.41240000 Z=0.51550000 MULT= 2 ISPLIT= 8 -2: X=0.66250000 Y=0.58760000 Z=0.01550000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.41810000 Y=0.16810000 Z=0.93490000 MULT= 2 ISPLIT= 8 -3: X=0.58190000 Y=0.83190000 Z=0.43490000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.91810000 Y=0.33190000 Z=0.27110000 MULT= 2 ISPLIT= 8 -4: X=0.08190000 Y=0.66810000 Z=0.77110000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.19790000 Y=0.05190000 Z=0.55110000 MULT= 2 ISPLIT= 8 -5: X=0.80210000 Y=0.94810000 Z=0.05110000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.30200000 Y=0.55210000 Z=0.15500000 MULT= 2 ISPLIT= 8 -6: X=0.69800000 Y=0.44790000 Z=0.65500000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.56490000 Y=0.18500000 Z=0.28810000 MULT= 2 ISPLIT= 8 -7: X=0.43510000 Y=0.81500000 Z=0.78810000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06490000 Y=0.31500000 Z=0.91800000 MULT= 2 ISPLIT= 8 -8: X=0.93510000 Y=0.68500000 Z=0.41800000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.62570000 Y=0.51320000 Z=0.32760000 MULT= 2 ISPLIT= 8 -9: X=0.37430000 Y=0.48680000 Z=0.82760000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -10: X=0.52530000 Y=0.12430000 Z=0.61600000 MULT= 2 ISPLIT= 8 -10: X=0.47470000 Y=0.87570000 Z=0.11600000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -11: X=0.02550000 Y=0.37610000 Z=0.58970000 MULT= 2 ISPLIT= 8 -11: X=0.97450000 Y=0.62390000 Z=0.08970000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -12: X=0.23670000 Y=0.22460000 Z=0.22730000 MULT= 2 ISPLIT= 8 -12: X=0.76330000 Y=0.77540000 Z=0.72730000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -13: X=0.87390000 Y=0.01340000 Z=0.37830000 MULT= 2 ISPLIT= 8 -13: X=0.12610000 Y=0.98660000 Z=0.87830000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -14: X=0.26320000 Y=0.72490000 Z=0.47900000 MULT= 2 ISPLIT= 8 -14: X=0.73680000 Y=0.27510000 Z=0.97900000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -15: X=0.15720000 Y=0.32930000 Z=0.60820000 MULT= 2 ISPLIT= 8 -15: X=0.84280000 Y=0.67070000 Z=0.10820000 O NPT= 781 R0=.000100000 RMT= 1.39 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=0.24400000 Y=0.59210000 Z=0.43360000 MULT= 2 ISPLIT= 8 -16: X=0.75600000 Y=0.40790000 Z=0.93360000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -17: X=0.58030000 Y=0.49460000 Z=0.19430000 MULT= 2 ISPLIT= 8 -17: X=0.41970000 Y=0.50540000 Z=0.69430000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -18: X=0.10190000 Y=0.24720000 Z=0.19440000 MULT= 2 ISPLIT= 8 -18: X=0.89810000 Y=0.75280000 Z=0.69440000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -19: X=0.08080000 Y=0.00500000 Z=0.01070000 MULT= 2 ISPLIT= 8 -19: X=0.91920000 Y=0.99500000 Z=0.51070000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -20: X=0.25550000 Y=0.09220000 Z=0.27170000 MULT= 2 ISPLIT= 8 -20: X=0.74450000 Y=0.90780000 Z=0.77170000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -21: X=0.84250000 Y=0.14750000 Z=0.35490000 MULT= 2 ISPLIT= 8 -21: X=0.15750000 Y=0.85250000 Z=0.85490000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -22: X=0.34110000 Y=0.83090000 Z=0.09690000 MULT= 2 ISPLIT= 8 -22: X=0.65890000 Y=0.16910000 Z=0.59690000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -23: X=0.43660000 Y=0.22290000 Z=0.57080000 MULT= 2 ISPLIT= 8 -23: X=0.56340000 Y=0.77710000 Z=0.07080000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -24: X=0.60160000 Y=0.25250000 Z=0.01080000 MULT= 2 ISPLIT= 8 -24: X=0.39840000 Y=0.74750000 Z=0.51080000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -25: X=0.21770000 Y=0.81280000 Z=0.37910000 MULT= 2 ISPLIT= 8 -25: X=0.78230000 Y=0.18720000 Z=0.87910000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -26: X=0.34180000 Y=0.35250000 Z=0.85000000 MULT= 2 ISPLIT= 8 -26: X=0.65820000 Y=0.64750000 Z=0.35000000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -27: X=0.06390000 Y=0.72350000 Z=0.13730000 MULT= 2 ISPLIT= 8 -27: X=0.93610000 Y=0.27650000 Z=0.63730000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -28: X=0.50170000 Y=0.09260000 Z=0.74990000 MULT= 2 ISPLIT= 8 -28: X=0.49830000 Y=0.90740000 Z=0.24990000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -29: X=0.00330000 Y=0.40760000 Z=0.45480000 MULT= 2 ISPLIT= 8 -29: X=0.99670000 Y=0.59240000 Z=0.95480000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -30: X=0.00080000 Y=0.49410000 Z=0.66670000 MULT= 2 ISPLIT= 8 -30: X=0.99920000 Y=0.50590000 Z=0.16670000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -31: X=0.74440000 Y=0.43690000 Z=0.35190000 MULT= 2 ISPLIT= 8 -31: X=0.25560000 Y=0.56310000 Z=0.85190000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -32: X=0.31250000 Y=0.24700000 Z=0.10970000 MULT= 2 ISPLIT= 8 -32: X=0.68750000 Y=0.75300000 Z=0.60970000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -33: X=0.52580000 Y=0.46720000 Z=0.41760000 MULT= 2 ISPLIT= 8 -33: X=0.47420000 Y=0.53280000 Z=0.91760000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -34: X=0.02740000 Y=0.03310000 Z=0.79020000 MULT= 2 ISPLIT= 8 -34: X=0.97260000 Y=0.96690000 Z=0.29020000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -35: X=0.28310000 Y=0.31400000 Z=0.32640000 MULT= 2 ISPLIT= 8 -35: X=0.71690000 Y=0.68600000 Z=0.82640000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -36: X=0.50250000 Y=0.00640000 Z=0.54000000 MULT= 2 ISPLIT= 8 -36: X=0.49750000 Y=0.99360000 Z=0.04000000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -37: X=0.81200000 Y=0.25180000 Z=0.09680000 MULT= 2 ISPLIT= 8 -37: X=0.18800000 Y=0.74820000 Z=0.59680000 O NPT= 781 R0=.000100000 RMT= 1.39 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 -38: X=0.24400000 Y=0.06320000 Z=0.85500000 MULT= 2 ISPLIT= 8 -38: X=0.75600000 Y=0.93680000 Z=0.35500000 O NPT= 781 R0=.000100000 RMT= 1.39 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000