P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 8.479012 9.189738 5.306351 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24200000 Y=0.35100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.75800000 Y=0.64900000 Z=0.00000000 -2: X=0.25800000 Y=0.85100000 Z=0.50000000 -2: X=0.74200000 Y=0.14900000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.02 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000