P LATTICE,NONEQUIV.ATOMS 2 60 Pbcn MODE OF CALC=RELA unit=bohr 8.934625 11.355364 9.813348 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.36600000 Z=0.08800000 MULT= 8 ISPLIT= 8 -1: X=0.75000000 Y=0.63400000 Z=0.91200000 -1: X=0.75000000 Y=0.86600000 Z=0.41200000 -1: X=0.25000000 Y=0.13400000 Z=0.58800000 -1: X=0.25000000 Y=0.86600000 Z=0.08800000 -1: X=0.75000000 Y=0.13400000 Z=0.91200000 -1: X=0.75000000 Y=0.36600000 Z=0.41200000 -1: X=0.25000000 Y=0.63400000 Z=0.58800000 W NPT= 781 R0=.000005000 RMT= 2.17 Z: 74.00000 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=0.12500000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.87500000 Z=0.75000000 -2: X=0.50000000 Y=0.62500000 Z=0.25000000 -2: X=0.50000000 Y=0.37500000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.68 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000