P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.581986 7.512039 14.484373 90.000000 90.000000 90.000000 ATOM -1: X=0.14473000 Y=0.25000000 Z=0.06331000 MULT= 4 ISPLIT= 8 -1: X=0.85527000 Y=0.75000000 Z=0.93669000 -1: X=0.64473000 Y=0.25000000 Z=0.43669000 -1: X=0.35527000 Y=0.75000000 Z=0.56331000 Pt NPT= 781 R0=.000005000 RMT= 2.49 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.02709000 Y=0.25000000 Z=0.68275000 MULT= 4 ISPLIT= 8 -2: X=0.97291000 Y=0.75000000 Z=0.31725000 -2: X=0.52709000 Y=0.25000000 Z=0.81725000 -2: X=0.47291000 Y=0.75000000 Z=0.18275000 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=0.25502000 Y=0.25000000 Z=0.37860000 MULT= 4 ISPLIT= 8 -3: X=0.74498000 Y=0.75000000 Z=0.62140000 -3: X=0.75502000 Y=0.25000000 Z=0.12140000 -3: X=0.24498000 Y=0.75000000 Z=0.87860000 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