B LATTICE,NONEQUIV.ATOMS 2 220 I-43d MODE OF CALC=RELA unit=bohr 12.973348 12.973348 12.973348 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -1: X=0.25000000 Y=0.37500000 Z=0.00000000 -1: X=0.62500000 Y=0.50000000 Z=0.25000000 -1: X=0.25000000 Y=0.62500000 Z=0.50000000 -1: X=0.00000000 Y=0.25000000 Z=0.37500000 -1: X=0.00000000 Y=0.75000000 Z=0.12500000 Ge NPT= 781 R0=.000050000 RMT= 1.88 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.22240000 Y=0.22240000 Z=0.22240000 MULT= 8 ISPLIT= 4 -2: X=0.47240000 Y=0.52760000 Z=0.02760000 -2: X=0.22240000 Y=0.77760000 Z=0.27760000 -2: X=0.77760000 Y=0.27760000 Z=0.22240000 -2: X=0.02760000 Y=0.52760000 Z=0.97240000 -2: X=0.02760000 Y=0.47240000 Z=0.52760000 -2: X=0.77760000 Y=0.72240000 Z=0.27760000 -2: X=0.47240000 Y=0.47240000 Z=0.47240000 N NPT= 781 R0=.000100000 RMT= 1.62 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503