CXZ LATTICE,NONEQUIV.ATOMS 22 5 B2 MODE OF CALC=RELA unit=bohr 17.306112 54.679226 9.320696 90.000000 90.000000 83.290000 ATOM -1: X=0.70440000 Y=0.42957000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.29560000 Y=0.57043000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.79640000 Y=0.07039000 Z=0.19410000 MULT= 2 ISPLIT= 8 -2: X=0.20360000 Y=0.92961000 Z=0.19410000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.61280000 Y=0.29054000 Z=0.48880000 MULT= 2 ISPLIT= 8 -3: X=0.38720000 Y=0.70946000 Z=0.48880000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.38930000 Y=0.20930000 Z=0.20850000 MULT= 2 ISPLIT= 8 -4: X=0.61070000 Y=0.79070000 Z=0.20850000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.72590000 Y=0.47750000 Z=0.49460000 MULT= 2 ISPLIT= 8 -5: X=0.27410000 Y=0.52250000 Z=0.49460000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.81630000 Y=0.62040000 Z=0.00520000 MULT= 2 ISPLIT= 8 -6: X=0.18370000 Y=0.37960000 Z=0.00520000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.53500000 Y=0.04990000 Z=0.02350000 MULT= 2 ISPLIT= 8 -7: X=0.46500000 Y=0.95010000 Z=0.02350000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.62680000 Y=0.19580000 Z=0.51320000 MULT= 2 ISPLIT= 8 -8: X=0.37320000 Y=0.80420000 Z=0.51320000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.86690000 Y=0.66460000 Z=0.49640000 MULT= 2 ISPLIT= 8 -9: X=0.13310000 Y=0.33540000 Z=0.49640000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.03800000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.55790000 Y=0.09390000 Z=0.51530000 MULT= 2 ISPLIT= 8 -11: X=0.44210000 Y=0.90610000 Z=0.51530000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.87320000 Y=0.75860000 Z=0.48100000 MULT= 2 ISPLIT= 8 -12: X=0.12680000 Y=0.24140000 Z=0.48100000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.00000000 Y=0.50000000 Z=0.65000000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.81560000 Y=0.11990000 Z=0.68300000 MULT= 2 ISPLIT= 8 -14: X=0.18440000 Y=0.88010000 Z=0.68300000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.97060000 Y=0.45030000 Z=0.17440000 MULT= 2 ISPLIT= 8 -15: X=0.02940000 Y=0.54970000 Z=0.17440000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.59970000 Y=0.14530000 Z=0.03100000 MULT= 2 ISPLIT= 8 -16: X=0.40030000 Y=0.85470000 Z=0.03100000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.90220000 Y=0.35630000 Z=0.15400000 MULT= 2 ISPLIT= 8 -17: X=0.09780000 Y=0.64370000 Z=0.15400000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.43660000 Y=0.40620000 Z=0.16860000 MULT= 2 ISPLIT= 8 -18: X=0.56340000 Y=0.59380000 Z=0.16860000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.87380000 Y=0.16310000 Z=0.19050000 MULT= 2 ISPLIT= 8 -19: X=0.12620000 Y=0.83690000 Z=0.19050000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.77600000 Y=0.02310000 Z=0.68590000 MULT= 2 ISPLIT= 8 -20: X=0.22400000 Y=0.97690000 Z=0.68590000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.37310000 Y=0.30210000 Z=0.19130000 MULT= 2 ISPLIT= 8 -21: X=0.62690000 Y=0.69790000 Z=0.19130000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.87220000 Y=0.25460000 Z=0.20700000 MULT= 2 ISPLIT= 8 -22: X=0.12780000 Y=0.74540000 Z=0.20700000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000