P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.379596 7.691752 13.951848 90.000000 90.000000 90.000000 ATOM -1: X=0.00922000 Y=0.25000000 Z=0.69394000 MULT= 4 ISPLIT= 8 -1: X=0.99078000 Y=0.75000000 Z=0.30606000 -1: X=0.50922000 Y=0.25000000 Z=0.80606000 -1: X=0.49078000 Y=0.75000000 Z=0.19394000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.17177000 Y=0.25000000 Z=0.07213000 MULT= 4 ISPLIT= 8 -2: X=0.82823000 Y=0.75000000 Z=0.92787000 -2: X=0.67177000 Y=0.25000000 Z=0.42787000 -2: X=0.32823000 Y=0.75000000 Z=0.57213000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.28258000 Y=0.25000000 Z=0.39268000 MULT= 4 ISPLIT= 8 -3: X=0.71742000 Y=0.75000000 Z=0.60732000 -3: X=0.78258000 Y=0.25000000 Z=0.10732000 -3: X=0.21742000 Y=0.75000000 Z=0.89268000 Si NPT= 781 R0=.000100000 RMT= 1.95 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000