B LATTICE,NONEQUIV.ATOMS 3 74 Imma MODE OF CALC=RELA unit=bohr 10.450186 18.160268 9.013994 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.52200000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.47800000 Pb NPT= 781 R0=.000005000 RMT= 2.46 Z: 82.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.08 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.10000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.90000000 Z=0.75000000 -3: X=0.25000000 Y=0.60000000 Z=0.75000000 -3: X=0.75000000 Y=0.40000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000