P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 11.300562 14.059562 9.758546 90.000000 90.000000 90.000000 ATOM -1: X=0.04000000 Y=0.25000000 Z=0.62000000 MULT= 4 ISPLIT= 8 -1: X=0.96000000 Y=0.75000000 Z=0.38000000 -1: X=0.54000000 Y=0.25000000 Z=0.88000000 -1: X=0.46000000 Y=0.75000000 Z=0.12000000 Pd NPT= 781 R0=.000010000 RMT= 2.14 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 -2: X=0.21000000 Y=0.04000000 Z=0.15000000 MULT= 8 ISPLIT= 8 -2: X=0.79000000 Y=0.96000000 Z=0.85000000 -2: X=0.71000000 Y=0.04000000 Z=0.35000000 -2: X=0.29000000 Y=0.96000000 Z=0.65000000 -2: X=0.29000000 Y=0.54000000 Z=0.65000000 -2: X=0.71000000 Y=0.46000000 Z=0.35000000 -2: X=0.79000000 Y=0.54000000 Z=0.85000000 -2: X=0.21000000 Y=0.46000000 Z=0.15000000 Pd NPT= 781 R0=.000010000 RMT= 2.14 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=0.34000000 Y=0.25000000 Z=0.35000000 MULT= 4 ISPLIT= 8 -3: X=0.66000000 Y=0.75000000 Z=0.65000000 -3: X=0.84000000 Y=0.25000000 Z=0.15000000 -3: X=0.16000000 Y=0.75000000 Z=0.85000000 P NPT= 781 R0=.000100000 RMT= 1.67 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000