P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.347136 18.394594 12.194403 90.000000 90.000000 90.000000 ATOM -1: X=0.18000000 Y=0.06200000 Z=0.17800000 MULT= 8 ISPLIT= 8 -1: X=0.82000000 Y=0.93800000 Z=0.82200000 -1: X=0.68000000 Y=0.06200000 Z=0.32200000 -1: X=0.32000000 Y=0.93800000 Z=0.67800000 -1: X=0.32000000 Y=0.56200000 Z=0.67800000 -1: X=0.68000000 Y=0.43800000 Z=0.32200000 -1: X=0.82000000 Y=0.56200000 Z=0.82200000 -1: X=0.18000000 Y=0.43800000 Z=0.17800000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03000000 Y=0.25000000 Z=0.63100000 MULT= 4 ISPLIT= 8 -2: X=0.97000000 Y=0.75000000 Z=0.36900000 -2: X=0.53000000 Y=0.25000000 Z=0.86900000 -2: X=0.47000000 Y=0.75000000 Z=0.13100000 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 -3: X=0.39000000 Y=0.25000000 Z=0.45200000 MULT= 4 ISPLIT= 8 -3: X=0.61000000 Y=0.75000000 Z=0.54800000 -3: X=0.89000000 Y=0.25000000 Z=0.04800000 -3: X=0.11000000 Y=0.75000000 Z=0.95200000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000