B LATTICE,NONEQUIV.ATOMS 3 71 Immm MODE OF CALC=RELA unit=bohr 6.751991 9.919361 24.177156 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.11847000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.88153000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 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=0.25672000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.74328000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.40 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.29073000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.70927000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000