CXZ LATTICE,NONEQUIV.ATOMS 16 15 B2/b MODE OF CALC=RELA unit=bohr 67.338501 22.961117 14.824524 90.000000 90.000000 79.147000 ATOM -1: X=0.58216000 Y=0.07407000 Z=0.29838000 MULT= 4 ISPLIT= 8 -1: X=0.41784000 Y=0.92593000 Z=0.70162000 -1: X=0.41784000 Y=0.42593000 Z=0.29838000 -1: X=0.58216000 Y=0.57407000 Z=0.70162000 Nb NPT= 781 R0=.000010000 RMT= 2.23 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.82254000 Y=0.08202000 Z=0.21506000 MULT= 4 ISPLIT= 8 -2: X=0.17746000 Y=0.91798000 Z=0.78494000 -2: X=0.17746000 Y=0.41798000 Z=0.21506000 -2: X=0.82254000 Y=0.58202000 Z=0.78494000 Nb NPT= 781 R0=.000010000 RMT= 2.23 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.95513000 Y=0.35072000 Z=0.01248000 MULT= 4 ISPLIT= 8 -3: X=0.04487000 Y=0.64928000 Z=0.98752000 -3: X=0.04487000 Y=0.14928000 Z=0.01248000 -3: X=0.95513000 Y=0.85072000 Z=0.98752000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.53828000 Y=0.07301000 Z=0.05733000 MULT= 4 ISPLIT= 8 -4: X=0.46172000 Y=0.92699000 Z=0.94267000 -4: X=0.46172000 Y=0.42699000 Z=0.05733000 -4: X=0.53828000 Y=0.57301000 Z=0.94267000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.95018000 Y=0.07603000 Z=0.30504000 MULT= 4 ISPLIT= 8 -5: X=0.04982000 Y=0.92397000 Z=0.69496000 -5: X=0.04982000 Y=0.42397000 Z=0.30504000 -5: X=0.95018000 Y=0.57603000 Z=0.69496000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.60546000 Y=0.23123000 Z=0.17078000 MULT= 4 ISPLIT= 8 -6: X=0.39454000 Y=0.76877000 Z=0.82922000 -6: X=0.39454000 Y=0.26877000 Z=0.17078000 -6: X=0.60546000 Y=0.73123000 Z=0.82922000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.64007000 Y=0.14607000 Z=0.35977000 MULT= 4 ISPLIT= 8 -7: X=0.35993000 Y=0.85393000 Z=0.64023000 -7: X=0.35993000 Y=0.35393000 Z=0.35977000 -7: X=0.64007000 Y=0.64607000 Z=0.64023000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.88091000 Y=0.09589000 Z=0.04216000 MULT= 4 ISPLIT= 8 -8: X=0.11909000 Y=0.90411000 Z=0.95784000 -8: X=0.11909000 Y=0.40411000 Z=0.04216000 -8: X=0.88091000 Y=0.59589000 Z=0.95784000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.83575000 Y=0.55409000 Z=0.09430000 MULT= 4 ISPLIT= 8 -9: X=0.16425000 Y=0.44591000 Z=0.90570000 -9: X=0.16425000 Y=0.94591000 Z=0.09430000 -9: X=0.83575000 Y=0.05409000 Z=0.90570000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.86794000 Y=0.05150000 Z=0.45262000 MULT= 4 ISPLIT= 8 -10: X=0.13206000 Y=0.94850000 Z=0.54738000 -10: X=0.13206000 Y=0.44850000 Z=0.45262000 -10: X=0.86794000 Y=0.55150000 Z=0.54738000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.68358000 Y=0.00205000 Z=0.00710000 MULT= 4 ISPLIT= 8 -11: X=0.31642000 Y=0.99795000 Z=0.99290000 -11: X=0.31642000 Y=0.49795000 Z=0.00710000 -11: X=0.68358000 Y=0.50205000 Z=0.99290000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.79711000 Y=0.26203000 Z=0.23640000 MULT= 4 ISPLIT= 8 -12: X=0.20289000 Y=0.73797000 Z=0.76360000 -12: X=0.20289000 Y=0.23797000 Z=0.23640000 -12: X=0.79711000 Y=0.76203000 Z=0.76360000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.76556000 Y=0.00179000 Z=0.13633000 MULT= 4 ISPLIT= 8 -13: X=0.23444000 Y=0.99821000 Z=0.86367000 -13: X=0.23444000 Y=0.49821000 Z=0.13633000 -13: X=0.76556000 Y=0.50179000 Z=0.86367000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.96674000 Y=0.59112000 Z=0.18604000 MULT= 4 ISPLIT= 8 -14: X=0.03326000 Y=0.40888000 Z=0.81396000 -14: X=0.03326000 Y=0.90888000 Z=0.18604000 -14: X=0.96674000 Y=0.09112000 Z=0.81396000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.70874000 Y=0.24314000 Z=0.15521000 MULT= 4 ISPLIT= 8 -15: X=0.29126000 Y=0.75686000 Z=0.84479000 -15: X=0.29126000 Y=0.25686000 Z=0.15521000 -15: X=0.70874000 Y=0.74314000 Z=0.84479000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.88309000 Y=0.32870000 Z=0.27560000 MULT= 4 ISPLIT= 8 -16: X=0.11691000 Y=0.67130000 Z=0.72440000 -16: X=0.11691000 Y=0.17130000 Z=0.27560000 -16: X=0.88309000 Y=0.82870000 Z=0.72440000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000