CXZ LATTICE,NONEQUIV.ATOMS 10 15 B2/b MODE OF CALC=RELA unit=bohr 32.782969 21.295324 10.914113 90.000000 90.000000 75.670000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.34040000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.65960000 W NPT= 781 R0=.000005000 RMT= 1.79 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=0.59550000 Y=0.40350000 Z=0.28330000 MULT= 4 ISPLIT= 8 -2: X=0.40450000 Y=0.59650000 Z=0.71670000 -2: X=0.40450000 Y=0.09650000 Z=0.28330000 -2: X=0.59550000 Y=0.90350000 Z=0.71670000 Te NPT= 781 R0=.000010000 RMT= 1.86 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65600000 Y=0.06510000 Z=0.17320000 MULT= 4 ISPLIT= 8 -3: X=0.34400000 Y=0.93490000 Z=0.82680000 -3: X=0.34400000 Y=0.43490000 Z=0.17320000 -3: X=0.65600000 Y=0.56510000 Z=0.82680000 Te NPT= 781 R0=.000010000 RMT= 1.86 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.89050000 Y=0.34020000 Z=0.39910000 MULT= 4 ISPLIT= 8 -4: X=0.10950000 Y=0.65980000 Z=0.60090000 -4: X=0.10950000 Y=0.15980000 Z=0.39910000 -4: X=0.89050000 Y=0.84020000 Z=0.60090000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -5: X=0.75770000 Y=0.07470000 Z=0.07300000 MULT= 4 ISPLIT= 8 -5: X=0.24230000 Y=0.92530000 Z=0.92700000 -5: X=0.24230000 Y=0.42530000 Z=0.07300000 -5: X=0.75770000 Y=0.57470000 Z=0.92700000 O NPT= 781 R0=.000100000 RMT= 1.54 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 -6: X=0.66300000 Y=0.41140000 Z=0.01320000 MULT= 4 ISPLIT= 8 -6: X=0.33700000 Y=0.58860000 Z=0.98680000 -6: X=0.33700000 Y=0.08860000 Z=0.01320000 -6: X=0.66300000 Y=0.91140000 Z=0.98680000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.65700000 Y=0.24740000 Z=0.35020000 MULT= 4 ISPLIT= 8 -7: X=0.34300000 Y=0.75260000 Z=0.64980000 -7: X=0.34300000 Y=0.25260000 Z=0.35020000 -7: X=0.65700000 Y=0.74740000 Z=0.64980000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.48650000 Y=0.13610000 Z=0.12310000 MULT= 4 ISPLIT= 8 -8: X=0.51350000 Y=0.86390000 Z=0.87690000 -8: X=0.51350000 Y=0.36390000 Z=0.12310000 -8: X=0.48650000 Y=0.63610000 Z=0.87690000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.97400000 Y=0.14410000 Z=0.14710000 MULT= 4 ISPLIT= 8 -9: X=0.02600000 Y=0.85590000 Z=0.85290000 -9: X=0.02600000 Y=0.35590000 Z=0.14710000 -9: X=0.97400000 Y=0.64410000 Z=0.85290000 O NPT= 781 R0=.000100000 RMT= 1.54 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=0.78810000 Y=0.26770000 Z=0.22890000 MULT= 4 ISPLIT= 8 -10: X=0.21190000 Y=0.73230000 Z=0.77110000 -10: X=0.21190000 Y=0.23230000 Z=0.22890000 -10: X=0.78810000 Y=0.76770000 Z=0.77110000 Na NPT= 781 R0=.000100000 RMT= 2.20 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000