P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.607497 7.471221 14.554482 90.000000 90.000000 90.000000 ATOM -1: X=0.14700000 Y=0.25000000 Z=0.06300000 MULT= 4 ISPLIT= 8 -1: X=0.85300000 Y=0.75000000 Z=0.93700000 -1: X=0.64700000 Y=0.25000000 Z=0.43700000 -1: X=0.35300000 Y=0.75000000 Z=0.56300000 Pd NPT= 781 R0=.000010000 RMT= 2.38 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=0.02700000 Y=0.25000000 Z=0.68300000 MULT= 4 ISPLIT= 8 -2: X=0.97300000 Y=0.75000000 Z=0.31700000 -2: X=0.52700000 Y=0.25000000 Z=0.81700000 -2: X=0.47300000 Y=0.75000000 Z=0.18300000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25500000 Y=0.25000000 Z=0.38900000 MULT= 4 ISPLIT= 8 -3: X=0.74500000 Y=0.75000000 Z=0.61100000 -3: X=0.75500000 Y=0.25000000 Z=0.11100000 -3: X=0.24500000 Y=0.75000000 Z=0.88900000 Ge NPT= 781 R0=.000050000 RMT= 2.27 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000