B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 15.707404 15.707404 7.364263 90.000000 90.000000 90.000000 ATOM -1: X=0.33300000 Y=0.33300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.66700000 Y=0.66700000 Z=0.00000000 -1: X=0.66700000 Y=0.33300000 Z=0.00000000 -1: X=0.33300000 Y=0.66700000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.32700000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.67300000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.32700000 Z=0.00000000 -2: X=0.00000000 Y=0.67300000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=.000050000 RMT= 2.43 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000