P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 10.416170 8.464083 15.333238 90.000000 90.000000 90.000000 ATOM -1: X=0.05300000 Y=0.25000000 Z=0.71800000 MULT= 4 ISPLIT= 8 -1: X=0.94700000 Y=0.75000000 Z=0.28200000 -1: X=0.55300000 Y=0.25000000 Z=0.78200000 -1: X=0.44700000 Y=0.75000000 Z=0.21800000 Pd NPT= 781 R0=.000010000 RMT= 2.47 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=0.17700000 Y=0.25000000 Z=0.07200000 MULT= 4 ISPLIT= 8 -2: X=0.82300000 Y=0.75000000 Z=0.92800000 -2: X=0.67700000 Y=0.25000000 Z=0.42800000 -2: X=0.32300000 Y=0.75000000 Z=0.57200000 Pd NPT= 781 R0=.000010000 RMT= 2.47 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=0.20100000 Y=0.25000000 Z=0.39600000 MULT= 4 ISPLIT= 8 -3: X=0.79900000 Y=0.75000000 Z=0.60400000 -3: X=0.70100000 Y=0.25000000 Z=0.10400000 -3: X=0.29900000 Y=0.75000000 Z=0.89600000 Sn NPT= 781 R0=.000010000 RMT= 2.47 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000