P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 17.914604 8.088028 11.924172 90.000000 90.000000 90.000000 ATOM -1: X=0.13960000 Y=0.25000000 Z=0.24590000 MULT= 4 ISPLIT= 8 -1: X=0.86040000 Y=0.75000000 Z=0.75410000 -1: X=0.63960000 Y=0.25000000 Z=0.25410000 -1: X=0.36040000 Y=0.75000000 Z=0.74590000 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=0.17270000 Y=0.25000000 Z=0.68750000 MULT= 4 ISPLIT= 8 -2: X=0.82730000 Y=0.75000000 Z=0.31250000 -2: X=0.67270000 Y=0.25000000 Z=0.81250000 -2: X=0.32730000 Y=0.75000000 Z=0.18750000 S NPT= 781 R0=.000100000 RMT= 2.30 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000