B LATTICE,NONEQUIV.ATOMS 15 71 Immm MODE OF CALC=RELA unit=bohr 6.751991 35.192370 43.616769 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.13142000 Z=0.39203000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.86858000 Z=0.60797000 -1: X=0.00000000 Y=0.13142000 Z=0.60797000 -1: X=0.00000000 Y=0.86858000 Z=0.39203000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.13268000 Z=0.18296000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.86732000 Z=0.81704000 -2: X=0.00000000 Y=0.13268000 Z=0.81704000 -2: X=0.00000000 Y=0.86732000 Z=0.18296000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.24498000 Z=0.07118000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75502000 Z=0.92882000 -3: X=0.00000000 Y=0.24498000 Z=0.92882000 -3: X=0.00000000 Y=0.75502000 Z=0.07118000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.31490000 Z=0.21538000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.68510000 Z=0.78462000 -4: X=0.00000000 Y=0.31490000 Z=0.78462000 -4: X=0.00000000 Y=0.68510000 Z=0.21538000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.40484000 Z=0.42098000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.59516000 Z=0.57902000 -5: X=0.00000000 Y=0.40484000 Z=0.57902000 -5: X=0.00000000 Y=0.59516000 Z=0.42098000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.50000000 Y=0.00000000 Z=0.21437000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.78563000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50000000 Y=0.00000000 Z=0.35605000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.00000000 Z=0.64395000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.41343000 Z=0.00000000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.58657000 Z=0.00000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.07230000 Z=0.28540000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.92770000 Z=0.71460000 -10: X=0.00000000 Y=0.07230000 Z=0.71460000 -10: X=0.00000000 Y=0.92770000 Z=0.28540000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.27040000 Z=0.34300000 MULT= 4 ISPLIT= 8 -11: X=0.00000000 Y=0.72960000 Z=0.65700000 -11: X=0.00000000 Y=0.27040000 Z=0.65700000 -11: X=0.00000000 Y=0.72960000 Z=0.34300000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.00000000 Z=0.12420000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.00000000 Z=0.87580000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.00000000 Y=0.00000000 Z=0.44400000 MULT= 2 ISPLIT= 8 -13: X=0.00000000 Y=0.00000000 Z=0.55600000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.00000000 Y=0.19280000 Z=0.50000000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.80720000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.00000000 Y=0.13870000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.00000000 Y=0.86130000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.11 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000