P LATTICE,NONEQUIV.ATOMS 8 58 Pnnm MODE OF CALC=RELA unit=bohr 15.231193 27.393470 12.651716 90.000000 90.000000 90.000000 ATOM -1: X=0.02530000 Y=0.13481000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.97470000 Y=0.86519000 Z=0.00000000 -1: X=0.47470000 Y=0.63481000 Z=0.50000000 -1: X=0.52530000 Y=0.36519000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.98 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=0.23970000 Y=0.24009000 Z=0.21260000 MULT= 8 ISPLIT= 8 -2: X=0.76030000 Y=0.75991000 Z=0.78740000 -2: X=0.23970000 Y=0.24009000 Z=0.78740000 -2: X=0.76030000 Y=0.75991000 Z=0.21260000 -2: X=0.26030000 Y=0.74009000 Z=0.71260000 -2: X=0.73970000 Y=0.25991000 Z=0.28740000 -2: X=0.26030000 Y=0.74009000 Z=0.28740000 -2: X=0.73970000 Y=0.25991000 Z=0.71260000 Nb NPT= 781 R0=.000010000 RMT= 1.98 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=0.00000000 Y=0.00000000 Z=0.24180000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.75820000 -3: X=0.50000000 Y=0.50000000 Z=0.74180000 -3: X=0.50000000 Y=0.50000000 Z=0.25820000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21090000 Y=0.37360000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.78910000 Y=0.62640000 Z=0.00000000 -4: X=0.28910000 Y=0.87360000 Z=0.50000000 -4: X=0.71090000 Y=0.12640000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.70500000 Y=0.14090000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.29500000 Y=0.85910000 Z=0.00000000 -5: X=0.79500000 Y=0.64090000 Z=0.50000000 -5: X=0.20500000 Y=0.35910000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.22550000 Y=0.62870000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.77450000 Y=0.37130000 Z=0.00000000 -6: X=0.27450000 Y=0.12870000 Z=0.50000000 -6: X=0.72550000 Y=0.87130000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32690000 Y=0.11110000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.67310000 Y=0.88890000 Z=0.00000000 -7: X=0.17310000 Y=0.61110000 Z=0.50000000 -7: X=0.82690000 Y=0.38890000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.15 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.49120000 Y=0.27410000 Z=0.27850000 MULT= 8 ISPLIT= 8 -8: X=0.50880000 Y=0.72590000 Z=0.72150000 -8: X=0.49120000 Y=0.27410000 Z=0.72150000 -8: X=0.50880000 Y=0.72590000 Z=0.27850000 -8: X=0.00880000 Y=0.77410000 Z=0.77850000 -8: X=0.99120000 Y=0.22590000 Z=0.22150000 -8: X=0.00880000 Y=0.77410000 Z=0.22150000 -8: X=0.99120000 Y=0.22590000 Z=0.77850000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000