B LATTICE,NONEQUIV.ATOMS 2 140 I4/mcm MODE OF CALC=RELA unit=bohr 10.671283 10.671283 8.959192 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 B NPT= 781 R0=.000100000 RMT= 1.73 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16670000 Y=0.66670000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.83330000 Y=0.33330000 Z=0.00000000 -2: X=0.33330000 Y=0.16670000 Z=0.00000000 -2: X=0.66670000 Y=0.83330000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 2.22 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000