CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 34.162469 23.489296 18.933166 90.000000 90.000000 88.490000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.61500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.38500000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 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=0.22000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.78000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.89000000 Y=0.52300000 Z=0.25000000 MULT= 4 ISPLIT=15 -3: X=0.11000000 Y=0.47700000 Z=0.75000000 -3: X=0.11000000 Y=0.97700000 Z=0.25000000 -3: X=0.89000000 Y=0.02300000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66000000 Y=0.02500000 Z=0.34500000 MULT= 4 ISPLIT=15 -4: X=0.34000000 Y=0.97500000 Z=0.65500000 -4: X=0.34000000 Y=0.47500000 Z=0.34500000 -4: X=0.66000000 Y=0.52500000 Z=0.65500000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.79100000 Y=0.12600000 Z=0.32300000 MULT= 4 ISPLIT=15 -5: X=0.20900000 Y=0.87400000 Z=0.67700000 -5: X=0.20900000 Y=0.37400000 Z=0.32300000 -5: X=0.79100000 Y=0.62600000 Z=0.67700000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.71100000 Y=0.08200000 Z=0.10700000 MULT= 4 ISPLIT=15 -6: X=0.28900000 Y=0.91800000 Z=0.89300000 -6: X=0.28900000 Y=0.41800000 Z=0.10700000 -6: X=0.71100000 Y=0.58200000 Z=0.89300000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.83700000 Y=0.17200000 Z=0.09100000 MULT= 4 ISPLIT=15 -7: X=0.16300000 Y=0.82800000 Z=0.90900000 -7: X=0.16300000 Y=0.32800000 Z=0.09100000 -7: X=0.83700000 Y=0.67200000 Z=0.90900000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.76000000 Y=0.41100000 Z=0.04500000 MULT= 4 ISPLIT=15 -8: X=0.24000000 Y=0.58900000 Z=0.95500000 -8: X=0.24000000 Y=0.08900000 Z=0.04500000 -8: X=0.76000000 Y=0.91100000 Z=0.95500000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.66700000 Y=0.21900000 Z=0.27700000 MULT= 4 ISPLIT=15 -9: X=0.33300000 Y=0.78100000 Z=0.72300000 -9: X=0.33300000 Y=0.28100000 Z=0.27700000 -9: X=0.66700000 Y=0.71900000 Z=0.72300000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.91500000 Y=0.02100000 Z=0.36700000 MULT= 4 ISPLIT=15 -10: X=0.08500000 Y=0.97900000 Z=0.63300000 -10: X=0.08500000 Y=0.47900000 Z=0.36700000 -10: X=0.91500000 Y=0.52100000 Z=0.63300000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.53300000 Y=0.08100000 Z=0.46400000 MULT= 4 ISPLIT=15 -11: X=0.46700000 Y=0.91900000 Z=0.53600000 -11: X=0.46700000 Y=0.41900000 Z=0.46400000 -11: X=0.53300000 Y=0.58100000 Z=0.53600000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.85000000 Y=0.30400000 Z=0.41500000 MULT= 4 ISPLIT=15 -12: X=0.15000000 Y=0.69600000 Z=0.58500000 -12: X=0.15000000 Y=0.19600000 Z=0.41500000 -12: X=0.85000000 Y=0.80400000 Z=0.58500000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000