B LATTICE,NONEQUIV.ATOMS 2 139 I4/mmm MODE OF CALC=RELA unit=bohr 6.217199 6.217199 16.270542 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=.000050000 RMT= 2.47 Z: 22.00000 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=0.34150000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.65850000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000