B LATTICE,NONEQUIV.ATOMS 5 74 Imma MODE OF CALC=RELA unit=bohr 14.263464 25.197986 14.549946 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.66180000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.33820000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.04543000 Z=0.27069000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.95457000 Z=0.72931000 -2: X=0.00000000 Y=0.54543000 Z=0.72931000 -2: X=0.00000000 Y=0.45457000 Z=0.27069000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.25000000 Y=0.75000000 Z=0.75000000 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 -4: X=0.30832000 Y=0.11617000 Z=0.54140000 MULT= 8 ISPLIT=15 -4: X=0.69168000 Y=0.88383000 Z=0.45860000 -4: X=0.30832000 Y=0.61617000 Z=0.45860000 -4: X=0.69168000 Y=0.38383000 Z=0.54140000 -4: X=0.69168000 Y=0.11617000 Z=0.54140000 -4: X=0.30832000 Y=0.88383000 Z=0.45860000 -4: X=0.69168000 Y=0.61617000 Z=0.45860000 -4: X=0.30832000 Y=0.38383000 Z=0.54140000 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 -5: X=0.00000000 Y=0.25000000 Z=0.06870000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.75000000 Z=0.93130000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000