P LATTICE,NONEQUIV.ATOMS 2 60 Pbcn MODE OF CALC=RELA unit=bohr 9.093362 10.612702 8.711637 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.36000000 Z=0.12500000 MULT= 8 ISPLIT=15 -1: X=0.75000000 Y=0.64000000 Z=0.87500000 -1: X=0.75000000 Y=0.86000000 Z=0.37500000 -1: X=0.25000000 Y=0.14000000 Z=0.62500000 -1: X=0.25000000 Y=0.86000000 Z=0.12500000 -1: X=0.75000000 Y=0.14000000 Z=0.87500000 -1: X=0.75000000 Y=0.36000000 Z=0.37500000 -1: X=0.25000000 Y=0.64000000 Z=0.62500000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.11000000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.89000000 Z=0.75000000 -2: X=0.50000000 Y=0.61000000 Z=0.25000000 -2: X=0.50000000 Y=0.39000000 Z=0.75000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000