B LATTICE,NONEQUIV.ATOMS 3 140 I4/mcm MODE OF CALC=RELA unit=bohr 12.184954 12.184954 18.902931 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 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15000000 Y=0.65000000 Z=0.14000000 MULT= 8 ISPLIT= 8 -2: X=0.85000000 Y=0.35000000 Z=0.86000000 -2: X=0.35000000 Y=0.15000000 Z=0.14000000 -2: X=0.65000000 Y=0.85000000 Z=0.86000000 -2: X=0.85000000 Y=0.35000000 Z=0.14000000 -2: X=0.15000000 Y=0.65000000 Z=0.86000000 -2: X=0.65000000 Y=0.85000000 Z=0.14000000 -2: X=0.35000000 Y=0.15000000 Z=0.86000000 Ga NPT= 781 R0=.000050000 RMT= 2.29 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 -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000