B LATTICE,NONEQUIV.ATOMS 2 220 I-43d MODE OF CALC=RELA unit=bohr 14.512152 14.512152 14.512152 90.000000 90.000000 90.000000 ATOM -1: X=0.07000000 Y=0.07000000 Z=0.07000000 MULT= 8 ISPLIT= 4 -1: X=0.32000000 Y=0.68000000 Z=0.18000000 -1: X=0.07000000 Y=0.93000000 Z=0.43000000 -1: X=0.93000000 Y=0.43000000 Z=0.07000000 -1: X=0.18000000 Y=0.68000000 Z=0.82000000 -1: X=0.18000000 Y=0.32000000 Z=0.68000000 -1: X=0.93000000 Y=0.57000000 Z=0.43000000 -1: X=0.32000000 Y=0.32000000 Z=0.32000000 Ti NPT= 781 R0=.000050000 RMT= 2.40 Z: 22.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 As NPT= 781 R0=.000050000 RMT= 2.40 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000