P LATTICE,NONEQUIV.ATOMS 5 59 Pmmn MODE OF CALC=RELA unit=bohr 13.857362 26.117905 12.903050 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.68730000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.31270000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.00406000 Z=0.17350000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.99594000 Z=0.82650000 -2: X=0.75000000 Y=0.50406000 Z=0.82650000 -2: X=0.25000000 Y=0.49594000 Z=0.17350000 Cs NPT= 781 R0=.000010000 RMT= 1.78 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.75000000 Z=0.44730000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.25000000 Z=0.55270000 Cs NPT= 781 R0=.000010000 RMT= 1.78 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=0.02812000 Y=0.25000000 Z=0.03800000 MULT= 4 ISPLIT= 8 -4: X=0.97188000 Y=0.75000000 Z=0.96200000 -4: X=0.52812000 Y=0.75000000 Z=0.96200000 -4: X=0.47188000 Y=0.25000000 Z=0.03800000 Pb NPT= 781 R0=.000005000 RMT= 2.17 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 -5: X=0.25000000 Y=0.13365000 Z=0.33473000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.86635000 Z=0.66527000 -5: X=0.75000000 Y=0.63365000 Z=0.66527000 -5: X=0.25000000 Y=0.36635000 Z=0.33473000 Pb NPT= 781 R0=.000005000 RMT= 2.17 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000