P LATTICE,NONEQUIV.ATOMS 2 60 Pbcn MODE OF CALC=RELA unit=bohr 9.411025 11.261256 10.323196 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.32300000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.67700000 Z=0.75000000 -1: X=0.50000000 Y=0.82300000 Z=0.25000000 -1: X=0.50000000 Y=0.17700000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.19 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=0.26840000 Y=0.09740000 Z=0.07550000 MULT= 8 ISPLIT= 8 -2: X=0.73160000 Y=0.90260000 Z=0.92450000 -2: X=0.76840000 Y=0.59740000 Z=0.42450000 -2: X=0.23160000 Y=0.40260000 Z=0.57550000 -2: X=0.23160000 Y=0.59740000 Z=0.07550000 -2: X=0.76840000 Y=0.40260000 Z=0.92450000 -2: X=0.73160000 Y=0.09740000 Z=0.42450000 -2: X=0.26840000 Y=0.90260000 Z=0.57550000 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