B LATTICE,NONEQUIV.ATOMS 2 71 Immm MODE OF CALC=RELA unit=bohr 5.364932 7.343476 15.828346 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.48 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.35300000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.64700000 Pd NPT= 781 R0=.000010000 RMT= 2.31 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000