B LATTICE,NONEQUIV.ATOMS 3 229 Im-3m MODE OF CALC=RELA unit=bohr 16.603134 16.603134 16.603134 90.000000 90.000000 90.000000 ATOM -1: X=0.34200000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -1: X=0.65800000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.34200000 Z=0.00000000 -1: X=0.00000000 Y=0.65800000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.34200000 -1: X=0.00000000 Y=0.00000000 Z=0.65800000 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 -2: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -2: X=0.75000000 Y=0.00000000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.50000000 -2: X=0.00000000 Y=0.75000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.25000000 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM -3: X=0.16420000 Y=0.16420000 Z=0.16420000 MULT= 8 ISPLIT= 4 -3: X=0.83580000 Y=0.83580000 Z=0.83580000 -3: X=0.83580000 Y=0.16420000 Z=0.16420000 -3: X=0.16420000 Y=0.83580000 Z=0.83580000 -3: X=0.83580000 Y=0.83580000 Z=0.16420000 -3: X=0.16420000 Y=0.16420000 Z=0.83580000 -3: X=0.16420000 Y=0.83580000 Z=0.16420000 -3: X=0.83580000 Y=0.16420000 Z=0.83580000 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503