P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.466523 7.373144 14.247590 90.000000 90.000000 90.000000 ATOM -1: X=0.14563000 Y=0.25000000 Z=0.06380000 MULT= 4 ISPLIT= 8 -1: X=0.85437000 Y=0.75000000 Z=0.93620000 -1: X=0.64563000 Y=0.25000000 Z=0.43620000 -1: X=0.35437000 Y=0.75000000 Z=0.56380000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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=0.02422000 Y=0.25000000 Z=0.67823000 MULT= 4 ISPLIT= 8 -2: X=0.97578000 Y=0.75000000 Z=0.32177000 -2: X=0.52422000 Y=0.25000000 Z=0.82177000 -2: X=0.47578000 Y=0.75000000 Z=0.17823000 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=0.26300000 Y=0.25000000 Z=0.37800000 MULT= 4 ISPLIT= 8 -3: X=0.73700000 Y=0.75000000 Z=0.62200000 -3: X=0.76300000 Y=0.25000000 Z=0.12200000 -3: X=0.23700000 Y=0.75000000 Z=0.87800000 Si NPT= 781 R0=.000100000 RMT= 1.92 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000