P LATTICE,NONEQUIV.ATOMS 2 60 Pbcn MODE OF CALC=RELA unit=bohr 8.849587 10.692070 9.762325 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.33800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.66200000 Z=0.75000000 -1: X=0.50000000 Y=0.83800000 Z=0.25000000 -1: X=0.50000000 Y=0.16200000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 1.93 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.23000000 Y=0.08000000 Z=0.11000000 MULT= 8 ISPLIT= 8 -2: X=0.77000000 Y=0.92000000 Z=0.89000000 -2: X=0.73000000 Y=0.58000000 Z=0.39000000 -2: X=0.27000000 Y=0.42000000 Z=0.61000000 -2: X=0.27000000 Y=0.58000000 Z=0.11000000 -2: X=0.73000000 Y=0.42000000 Z=0.89000000 -2: X=0.77000000 Y=0.08000000 Z=0.39000000 -2: X=0.23000000 Y=0.92000000 Z=0.61000000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000