P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 16.984858 7.065686 26.312547 90.000000 90.000000 90.000000 ATOM -1: X=0.01515000 Y=0.25000000 Z=0.82589000 MULT= 4 ISPLIT= 8 -1: X=0.98485000 Y=0.75000000 Z=0.17411000 -1: X=0.51515000 Y=0.25000000 Z=0.67411000 -1: X=0.48485000 Y=0.75000000 Z=0.32589000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.16611000 Y=0.25000000 Z=0.44943000 MULT= 4 ISPLIT= 8 -2: X=0.83389000 Y=0.75000000 Z=0.55057000 -2: X=0.66611000 Y=0.25000000 Z=0.05057000 -2: X=0.33389000 Y=0.75000000 Z=0.94943000 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 -3: X=0.27310000 Y=0.25000000 Z=0.28460000 MULT= 4 ISPLIT= 8 -3: X=0.72690000 Y=0.75000000 Z=0.71540000 -3: X=0.77310000 Y=0.25000000 Z=0.21540000 -3: X=0.22690000 Y=0.75000000 Z=0.78460000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.16830000 Y=0.25000000 Z=0.00980000 MULT= 4 ISPLIT= 8 -4: X=0.83170000 Y=0.75000000 Z=0.99020000 -4: X=0.66830000 Y=0.25000000 Z=0.49020000 -4: X=0.33170000 Y=0.75000000 Z=0.50980000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.01300000 Y=0.25000000 Z=0.60520000 MULT= 4 ISPLIT= 8 -5: X=0.98700000 Y=0.75000000 Z=0.39480000 -5: X=0.51300000 Y=0.25000000 Z=0.89480000 -5: X=0.48700000 Y=0.75000000 Z=0.10520000 S NPT= 781 R0=.000100000 RMT= 2.10 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000