P LATTICE,NONEQUIV.ATOMS 3 221 Pm-3m MODE OF CALC=RELA unit=bohr 7.638273 7.638273 7.638273 90.000000 90.000000 90.000000 ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 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=0.00000000 MULT= 1 ISPLIT= 2 C NPT= 781 R0=.000100000 RMT= 1.71 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.09 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000