P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.299893 13.893267 10.510657 90.000000 90.000000 90.000000 ATOM -1: X=0.18200000 Y=0.04800000 Z=0.08700000 MULT= 8 ISPLIT= 8 -1: X=0.81800000 Y=0.95200000 Z=0.91300000 -1: X=0.68200000 Y=0.04800000 Z=0.41300000 -1: X=0.31800000 Y=0.95200000 Z=0.58700000 -1: X=0.31800000 Y=0.54800000 Z=0.58700000 -1: X=0.68200000 Y=0.45200000 Z=0.41300000 -1: X=0.81800000 Y=0.54800000 Z=0.91300000 -1: X=0.18200000 Y=0.45200000 Z=0.08700000 Pd NPT= 781 R0=.000010000 RMT= 2.44 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=0.02600000 Y=0.25000000 Z=0.64300000 MULT= 4 ISPLIT= 8 -2: X=0.97400000 Y=0.75000000 Z=0.35700000 -2: X=0.52600000 Y=0.25000000 Z=0.85700000 -2: X=0.47400000 Y=0.75000000 Z=0.14300000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.37400000 Y=0.25000000 Z=0.36400000 MULT= 4 ISPLIT= 8 -3: X=0.62600000 Y=0.75000000 Z=0.63600000 -3: X=0.87400000 Y=0.25000000 Z=0.13600000 -3: X=0.12600000 Y=0.75000000 Z=0.86400000 Ge NPT= 781 R0=.000050000 RMT= 2.32 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000