CXZ LATTICE,NONEQUIV.ATOMS 33 5 B2 MODE OF CALC=RELA unit=bohr 77.257674 22.648368 17.995862 90.000000 90.000000 76.030000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.64951000 MULT= 1 ISPLIT= 8 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.54149000 Y=0.38682000 Z=0.34709000 MULT= 2 ISPLIT= 8 -2: X=0.45851000 Y=0.61318000 Z=0.34709000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47646000 Y=0.38179000 Z=0.34813000 MULT= 2 ISPLIT= 8 -3: X=0.52354000 Y=0.61821000 Z=0.34813000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.84358000 Y=0.12536000 Z=0.14649000 MULT= 2 ISPLIT= 8 -4: X=0.15642000 Y=0.87464000 Z=0.14649000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.80199000 Y=0.08254000 Z=0.34767000 MULT= 2 ISPLIT= 8 -5: X=0.19801000 Y=0.91746000 Z=0.34767000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.82092000 Y=0.28184000 Z=0.34675000 MULT= 2 ISPLIT= 8 -6: X=0.17908000 Y=0.71816000 Z=0.34675000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.88569000 Y=0.16620000 Z=0.34555000 MULT= 2 ISPLIT= 8 -7: X=0.11431000 Y=0.83380000 Z=0.34555000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.63315000 Y=0.03179000 Z=0.84546000 MULT= 2 ISPLIT= 8 -8: X=0.36685000 Y=0.96821000 Z=0.84546000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.50000000 Z=0.35100000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.51890000 Y=0.26170000 Z=0.14146000 MULT= 2 ISPLIT= 8 -10: X=0.48110000 Y=0.73830000 Z=0.14146000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.98133000 Y=0.73880000 Z=0.05360000 MULT= 2 ISPLIT= 8 -11: X=0.01867000 Y=0.26120000 Z=0.05360000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.56769000 Y=0.50551000 Z=0.14331000 MULT= 2 ISPLIT= 8 -12: X=0.43231000 Y=0.49449000 Z=0.14331000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.93287000 Y=0.49372000 Z=0.05262000 MULT= 2 ISPLIT= 8 -13: X=0.06713000 Y=0.50628000 Z=0.05262000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.60249000 Y=0.21797000 Z=0.34941000 MULT= 2 ISPLIT= 8 -14: X=0.39751000 Y=0.78203000 Z=0.34941000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.65785000 Y=0.36743000 Z=0.34120000 MULT= 2 ISPLIT= 8 -15: X=0.34215000 Y=0.63257000 Z=0.34120000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.70499000 Y=0.50345000 Z=0.34680000 MULT= 2 ISPLIT= 8 -16: X=0.29501000 Y=0.49655000 Z=0.34680000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.44202000 Y=0.20393000 Z=0.34997000 MULT= 2 ISPLIT= 8 -17: X=0.55798000 Y=0.79607000 Z=0.34997000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.00000000 Z=0.83560000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.34270000 Y=0.12617000 Z=0.35320000 MULT= 2 ISPLIT= 8 -19: X=0.65730000 Y=0.87383000 Z=0.35320000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.74243000 Y=0.01212000 Z=0.34950000 MULT= 2 ISPLIT= 8 -20: X=0.25757000 Y=0.98788000 Z=0.34950000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.77669000 Y=0.24575000 Z=0.14153000 MULT= 2 ISPLIT= 8 -21: X=0.22331000 Y=0.75425000 Z=0.14153000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.77634000 Y=0.24817000 Z=0.54879000 MULT= 2 ISPLIT= 8 -22: X=0.22366000 Y=0.75183000 Z=0.54879000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.86315000 Y=0.32929000 Z=0.14026000 MULT= 2 ISPLIT= 8 -23: X=0.13685000 Y=0.67071000 Z=0.14026000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.86361000 Y=0.32974000 Z=0.55228000 MULT= 2 ISPLIT= 8 -24: X=0.13639000 Y=0.67026000 Z=0.55228000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.91088000 Y=0.00577000 Z=0.13784000 MULT= 2 ISPLIT= 8 -25: X=0.08912000 Y=0.99423000 Z=0.13784000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.91132000 Y=0.00845000 Z=0.55016000 MULT= 2 ISPLIT= 8 -26: X=0.08868000 Y=0.99155000 Z=0.55016000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.67560000 Y=0.08249000 Z=0.64307000 MULT= 2 ISPLIT= 8 -27: X=0.32440000 Y=0.91751000 Z=0.64307000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.67380000 Y=0.07855000 Z=0.05600000 MULT= 2 ISPLIT= 8 -28: X=0.32620000 Y=0.92145000 Z=0.05600000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.78846000 Y=0.52576000 Z=0.35470000 MULT= 2 ISPLIT= 8 -29: X=0.21154000 Y=0.47424000 Z=0.35470000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.84539000 Y=0.62563000 Z=0.35590000 MULT= 2 ISPLIT= 8 -30: X=0.15461000 Y=0.37437000 Z=0.35590000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.90324000 Y=0.73622000 Z=0.34810000 MULT= 2 ISPLIT= 8 -31: X=0.09676000 Y=0.26378000 Z=0.34810000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.94892000 Y=0.22580000 Z=0.34630000 MULT= 2 ISPLIT= 8 -32: X=0.05108000 Y=0.77420000 Z=0.34630000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.00000000 Y=0.00000000 Z=0.35110000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000