CXY LATTICE,NONEQUIV.ATOMS 4 67 Cmma MODE OF CALC=RELA unit=bohr 14.265543 21.019424 10.034446 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.48800000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.51200000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 1.92 Z: 40.00000 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=0.07300000 Z=0.14500000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.92700000 Z=0.85500000 -3: X=0.00000000 Y=0.57300000 Z=0.85500000 -3: X=0.00000000 Y=0.42700000 Z=0.14500000 F NPT= 781 R0=.000100000 RMT= 1.82 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.27500000 Y=0.13500000 Z=0.24400000 MULT= 8 ISPLIT= 8 -4: X=0.72500000 Y=0.86500000 Z=0.75600000 -4: X=0.27500000 Y=0.63500000 Z=0.75600000 -4: X=0.72500000 Y=0.36500000 Z=0.24400000 -4: X=0.72500000 Y=0.13500000 Z=0.24400000 -4: X=0.27500000 Y=0.86500000 Z=0.75600000 -4: X=0.72500000 Y=0.63500000 Z=0.75600000 -4: X=0.27500000 Y=0.36500000 Z=0.24400000 F NPT= 781 R0=.000100000 RMT= 1.82 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000