CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 20.711398 16.119364 18.916159 90.000000 90.000000 79.600000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.07330000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.92670000 Na NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.40020000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.59980000 Na NPT= 781 R0=.000100000 RMT= 2.12 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.25000000 Y=0.00000000 Z=0.25000000 Zr NPT= 781 R0=.000010000 RMT= 2.04 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.73470000 Y=0.13810000 Z=0.07240000 MULT= 4 ISPLIT= 8 -4: X=0.26530000 Y=0.86190000 Z=0.92760000 -4: X=0.26530000 Y=0.36190000 Z=0.07240000 -4: X=0.73470000 Y=0.63810000 Z=0.92760000 Si NPT= 781 R0=.000100000 RMT= 1.35 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.54840000 Y=0.07180000 Z=0.28420000 MULT= 4 ISPLIT= 8 -5: X=0.45160000 Y=0.92820000 Z=0.71580000 -5: X=0.45160000 Y=0.42820000 Z=0.28420000 -5: X=0.54840000 Y=0.57180000 Z=0.71580000 Si NPT= 781 R0=.000100000 RMT= 1.35 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.25000000 Z=0.83490000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.75000000 Z=0.16510000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.85370000 Y=0.00680000 Z=0.10350000 MULT= 4 ISPLIT= 8 -7: X=0.14630000 Y=0.99320000 Z=0.89650000 -7: X=0.14630000 Y=0.49320000 Z=0.10350000 -7: X=0.85370000 Y=0.50680000 Z=0.89650000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.61660000 Y=0.08600000 Z=0.14140000 MULT= 4 ISPLIT= 8 -8: X=0.38340000 Y=0.91400000 Z=0.85860000 -8: X=0.38340000 Y=0.41400000 Z=0.14140000 -8: X=0.61660000 Y=0.58600000 Z=0.85860000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.94260000 Y=0.46820000 Z=0.24120000 MULT= 4 ISPLIT= 8 -9: X=0.05740000 Y=0.53180000 Z=0.75880000 -9: X=0.05740000 Y=0.03180000 Z=0.24120000 -9: X=0.94260000 Y=0.96820000 Z=0.75880000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.75750000 Y=0.29790000 Z=0.13360000 MULT= 4 ISPLIT= 8 -10: X=0.24250000 Y=0.70210000 Z=0.86640000 -10: X=0.24250000 Y=0.20210000 Z=0.13360000 -10: X=0.75750000 Y=0.79790000 Z=0.86640000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.79410000 Y=0.34540000 Z=0.41480000 MULT= 4 ISPLIT= 8 -11: X=0.20590000 Y=0.65460000 Z=0.58520000 -11: X=0.20590000 Y=0.15460000 Z=0.41480000 -11: X=0.79410000 Y=0.84540000 Z=0.58520000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000