B LATTICE,NONEQUIV.ATOMS 4 71 Immm MODE OF CALC=RELA unit=bohr 5.748547 6.158617 25.945940 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ti NPT= 781 R0=.000050000 RMT= 2.49 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=0.50000000 Y=0.00000000 Z=0.18000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.82000000 Ti NPT= 781 R0=.000050000 RMT= 2.49 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 -3: X=0.50000000 Y=0.00000000 Z=0.37500000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.62500000 B NPT= 781 R0=.000100000 RMT= 1.44 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 -4: X=0.00000000 Y=0.00000000 Z=0.44400000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.55600000 B NPT= 781 R0=.000100000 RMT= 1.44 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000