B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 12.373927 12.373927 9.972085 90.000000 90.000000 90.000000 ATOM -1: X=0.30300000 Y=0.30300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.69700000 Y=0.69700000 Z=0.00000000 -1: X=0.69700000 Y=0.30300000 Z=0.00000000 -1: X=0.30300000 Y=0.69700000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.42 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.48 Z: 22.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000