P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 13.700514 8.636048 11.073795 90.000000 90.000000 90.000000 ATOM -1: X=0.18000000 Y=0.25000000 Z=0.62400000 MULT= 4 ISPLIT=15 -1: X=0.82000000 Y=0.75000000 Z=0.37600000 -1: X=0.68000000 Y=0.25000000 Z=0.87600000 -1: X=0.32000000 Y=0.75000000 Z=0.12400000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03000000 Y=0.25000000 Z=0.13000000 MULT= 4 ISPLIT=15 -2: X=0.97000000 Y=0.75000000 Z=0.87000000 -2: X=0.53000000 Y=0.25000000 Z=0.37000000 -2: X=0.47000000 Y=0.75000000 Z=0.63000000 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