CXZ LATTICE,NONEQUIV.ATOMS 10 15 B2/b MODE OF CALC=RELA unit=bohr 32.769741 21.293434 11.009922 90.000000 90.000000 75.620000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.34010000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.65990000 Mo NPT= 781 R0=.000010000 RMT= 1.71 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=0.59600000 Y=0.40520000 Z=0.27600000 MULT= 4 ISPLIT= 8 -2: X=0.40400000 Y=0.59480000 Z=0.72400000 -2: X=0.40400000 Y=0.09480000 Z=0.27600000 -2: X=0.59600000 Y=0.90520000 Z=0.72400000 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=0.65590000 Y=0.06770000 Z=0.17290000 MULT= 4 ISPLIT= 8 -3: X=0.34410000 Y=0.93230000 Z=0.82710000 -3: X=0.34410000 Y=0.43230000 Z=0.17290000 -3: X=0.65590000 Y=0.56770000 Z=0.82710000 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=0.89020000 Y=0.33890000 Z=0.39750000 MULT= 4 ISPLIT= 8 -4: X=0.10980000 Y=0.66110000 Z=0.60250000 -4: X=0.10980000 Y=0.16110000 Z=0.39750000 -4: X=0.89020000 Y=0.83890000 Z=0.60250000 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=0.75680000 Y=0.07350000 Z=0.07230000 MULT= 4 ISPLIT= 8 -5: X=0.24320000 Y=0.92650000 Z=0.92770000 -5: X=0.24320000 Y=0.42650000 Z=0.07230000 -5: X=0.75680000 Y=0.57350000 Z=0.92770000 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=0.66230000 Y=0.41120000 Z=0.00790000 MULT= 4 ISPLIT= 8 -6: X=0.33770000 Y=0.58880000 Z=0.99210000 -6: X=0.33770000 Y=0.08880000 Z=0.00790000 -6: X=0.66230000 Y=0.91120000 Z=0.99210000 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=0.65830000 Y=0.24920000 Z=0.34850000 MULT= 4 ISPLIT= 8 -7: X=0.34170000 Y=0.75080000 Z=0.65150000 -7: X=0.34170000 Y=0.25080000 Z=0.34850000 -7: X=0.65830000 Y=0.74920000 Z=0.65150000 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=0.48800000 Y=0.13360000 Z=0.12630000 MULT= 4 ISPLIT= 8 -8: X=0.51200000 Y=0.86640000 Z=0.87370000 -8: X=0.51200000 Y=0.36640000 Z=0.12630000 -8: X=0.48800000 Y=0.63360000 Z=0.87370000 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=0.97530000 Y=0.14500000 Z=0.15550000 MULT= 4 ISPLIT= 8 -9: X=0.02470000 Y=0.85500000 Z=0.84450000 -9: X=0.02470000 Y=0.35500000 Z=0.15550000 -9: X=0.97530000 Y=0.64500000 Z=0.84450000 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=0.78960000 Y=0.26530000 Z=0.22750000 MULT= 4 ISPLIT= 8 -10: X=0.21040000 Y=0.73470000 Z=0.77250000 -10: X=0.21040000 Y=0.23470000 Z=0.22750000 -10: X=0.78960000 Y=0.76530000 Z=0.77250000 Na NPT= 781 R0=.000100000 RMT= 2.19 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000