P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.513432 13.084464 10.276331 90.000000 90.000000 90.000000 ATOM -1: X=0.17400000 Y=0.05500000 Z=0.09600000 MULT= 8 ISPLIT=15 -1: X=0.82600000 Y=0.94500000 Z=0.90400000 -1: X=0.67400000 Y=0.05500000 Z=0.40400000 -1: X=0.32600000 Y=0.94500000 Z=0.59600000 -1: X=0.32600000 Y=0.55500000 Z=0.59600000 -1: X=0.67400000 Y=0.44500000 Z=0.40400000 -1: X=0.82600000 Y=0.55500000 Z=0.90400000 -1: X=0.17400000 Y=0.44500000 Z=0.09600000 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 -2: X=0.02200000 Y=0.25000000 Z=0.64800000 MULT= 4 ISPLIT=15 -2: X=0.97800000 Y=0.75000000 Z=0.35200000 -2: X=0.52200000 Y=0.25000000 Z=0.85200000 -2: X=0.47800000 Y=0.75000000 Z=0.14800000 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 -3: X=0.37800000 Y=0.25000000 Z=0.34200000 MULT= 4 ISPLIT=15 -3: X=0.62200000 Y=0.75000000 Z=0.65800000 -3: X=0.87800000 Y=0.25000000 Z=0.15800000 -3: X=0.12200000 Y=0.75000000 Z=0.84200000 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