R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.599809 9.599809 27.193159 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.04 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Cd NPT= 781 R0=.000010000 RMT= 2.05 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08300000 Y=0.41600000 Z=0.75000000 MULT= 6 ISPLIT= 8 -3: X=0.91700000 Y=0.58400000 Z=0.25000000 -3: X=0.41600000 Y=0.75000000 Z=0.08300000 -3: X=0.58400000 Y=0.25000000 Z=0.91700000 -3: X=0.75000000 Y=0.08300000 Z=0.41600000 -3: X=0.25000000 Y=0.91700000 Z=0.58400000 F NPT= 781 R0=.000100000 RMT= 1.85 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000