P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.261909 8.201600 14.301825 90.000000 90.000000 90.000000 ATOM -1: X=0.00072000 Y=0.25000000 Z=0.70365000 MULT= 4 ISPLIT=15 -1: X=0.99928000 Y=0.75000000 Z=0.29635000 -1: X=0.50072000 Y=0.25000000 Z=0.79635000 -1: X=0.49928000 Y=0.75000000 Z=0.20365000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18558000 Y=0.25000000 Z=0.07779000 MULT= 4 ISPLIT=15 -2: X=0.81442000 Y=0.75000000 Z=0.92221000 -2: X=0.68558000 Y=0.25000000 Z=0.42221000 -2: X=0.31442000 Y=0.75000000 Z=0.57779000 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=0.28649000 Y=0.25000000 Z=0.40490000 MULT= 4 ISPLIT=15 -3: X=0.71351000 Y=0.75000000 Z=0.59510000 -3: X=0.78649000 Y=0.25000000 Z=0.09510000 -3: X=0.21351000 Y=0.75000000 Z=0.90490000 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