P LATTICE,NONEQUIV.ATOMS 2 62 Pnma MODE OF CALC=RELA unit=bohr 10.926397 6.578137 11.827796 90.000000 90.000000 90.000000 ATOM -1: X=0.19000000 Y=0.25000000 Z=0.57500000 MULT= 4 ISPLIT= 8 -1: X=0.81000000 Y=0.75000000 Z=0.42500000 -1: X=0.69000000 Y=0.25000000 Z=0.92500000 -1: X=0.31000000 Y=0.75000000 Z=0.07500000 Ge NPT= 781 R0=.000050000 RMT= 2.25 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00500000 Y=0.25000000 Z=0.18800000 MULT= 4 ISPLIT= 8 -2: X=0.99500000 Y=0.75000000 Z=0.81200000 -2: X=0.50500000 Y=0.25000000 Z=0.31200000 -2: X=0.49500000 Y=0.75000000 Z=0.68800000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000