P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.199737 7.709894 15.405047 90.000000 90.000000 90.000000 ATOM -1: X=0.04708000 Y=0.25000000 Z=0.68839000 MULT= 4 ISPLIT= 8 -1: X=0.95292000 Y=0.75000000 Z=0.31161000 -1: X=0.54708000 Y=0.25000000 Z=0.81161000 -1: X=0.45292000 Y=0.75000000 Z=0.18839000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25070000 Y=0.25000000 Z=0.38048000 MULT= 4 ISPLIT= 8 -2: X=0.74930000 Y=0.75000000 Z=0.61952000 -2: X=0.75070000 Y=0.25000000 Z=0.11952000 -2: X=0.24930000 Y=0.75000000 Z=0.88048000 Pd NPT= 781 R0=.000010000 RMT= 2.49 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 -3: X=0.13478000 Y=0.25000000 Z=0.06430000 MULT= 4 ISPLIT= 8 -3: X=0.86522000 Y=0.75000000 Z=0.93570000 -3: X=0.63478000 Y=0.25000000 Z=0.43570000 -3: X=0.36522000 Y=0.75000000 Z=0.56430000 Zn NPT= 781 R0=.000050000 RMT= 2.49 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000