P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.527270 13.141722 10.979120 90.000000 90.000000 90.000000 ATOM -1: X=0.03100000 Y=0.25000000 Z=0.65360000 MULT= 4 ISPLIT=15 -1: X=0.96900000 Y=0.75000000 Z=0.34640000 -1: X=0.53100000 Y=0.25000000 Z=0.84640000 -1: X=0.46900000 Y=0.75000000 Z=0.15360000 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=0.17680000 Y=0.05160000 Z=0.08860000 MULT= 8 ISPLIT=15 -2: X=0.82320000 Y=0.94840000 Z=0.91140000 -2: X=0.67680000 Y=0.05160000 Z=0.41140000 -2: X=0.32320000 Y=0.94840000 Z=0.58860000 -2: X=0.32320000 Y=0.55160000 Z=0.58860000 -2: X=0.67680000 Y=0.44840000 Z=0.41140000 -2: X=0.82320000 Y=0.55160000 Z=0.91140000 -2: X=0.17680000 Y=0.44840000 Z=0.08860000 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=0.37550000 Y=0.25000000 Z=0.35270000 MULT= 4 ISPLIT=15 -3: X=0.62450000 Y=0.75000000 Z=0.64730000 -3: X=0.87550000 Y=0.25000000 Z=0.14730000 -3: X=0.12450000 Y=0.75000000 Z=0.85270000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000