P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 14.537663 14.537663 6.727236 90.000000 90.000000 90.000000 ATOM -1: X=0.16840000 Y=0.66840000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.83160000 Y=0.33160000 Z=0.50000000 -1: X=0.33160000 Y=0.16840000 Z=0.50000000 -1: X=0.66840000 Y=0.83160000 Z=0.50000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.62830000 Y=0.12830000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.37170000 Y=0.87170000 Z=0.00000000 -2: X=0.87170000 Y=0.62830000 Z=0.00000000 -2: X=0.12830000 Y=0.37170000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.00000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000