R LATTICE,NONEQUIV.ATOMS 2 167 R-3c MODE OF CALC=RELA unit=bohr 9.465071 9.465071 26.678584 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.01 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.58300000 Y=0.91700000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.41700000 Y=0.08300000 Z=0.75000000 -2: X=0.91700000 Y=0.25000000 Z=0.58300000 -2: X=0.08300000 Y=0.75000000 Z=0.41700000 -2: X=0.25000000 Y=0.58300000 Z=0.91700000 -2: X=0.75000000 Y=0.41700000 Z=0.08300000 F NPT= 781 R0=.000100000 RMT= 1.82 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000