R LATTICE,NONEQUIV.ATOMS 2 167 R-3c MODE OF CALC=RELA unit=bohr 9.760626 9.760626 27.052376 90.000000 90.000000120.000000 ATOM -1: X=0.58000000 Y=0.92000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.42000000 Y=0.08000000 Z=0.75000000 -1: X=0.92000000 Y=0.25000000 Z=0.58000000 -1: X=0.08000000 Y=0.75000000 Z=0.42000000 -1: X=0.25000000 Y=0.58000000 Z=0.92000000 -1: X=0.75000000 Y=0.42000000 Z=0.08000000 Pd NPT= 781 R0=.000010000 RMT= 2.17 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.78 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000