B LATTICE,NONEQUIV.ATOMS 3 220 I-43d MODE OF CALC=RELA unit=bohr 19.859132 19.859132 19.859132 90.000000 90.000000 90.000000 ATOM -1: X=0.09746000 Y=0.09746000 Z=0.09746000 MULT= 8 ISPLIT= 4 -1: X=0.34746000 Y=0.65254000 Z=0.15254000 -1: X=0.09746000 Y=0.90254000 Z=0.40254000 -1: X=0.90254000 Y=0.40254000 Z=0.09746000 -1: X=0.15254000 Y=0.65254000 Z=0.84746000 -1: X=0.15254000 Y=0.34746000 Z=0.65254000 -1: X=0.90254000 Y=0.59746000 Z=0.40254000 -1: X=0.34746000 Y=0.34746000 Z=0.34746000 Sb NPT= 781 R0=.000010000 RMT= 2.02 Z: 51.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.37500000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT=-2 -2: X=0.25000000 Y=0.37500000 Z=0.00000000 -2: X=0.62500000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.62500000 Z=0.50000000 -2: X=0.00000000 Y=0.25000000 Z=0.37500000 -2: X=0.00000000 Y=0.75000000 Z=0.12500000 Ge NPT= 781 R0=.000050000 RMT= 1.73 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 -3: X=0.07065000 Y=0.13009000 Z=0.28348000 MULT=24 ISPLIT= 8 -3: X=0.38009000 Y=0.67935000 Z=0.96652000 -3: X=0.07065000 Y=0.86991000 Z=0.21652000 -3: X=0.28348000 Y=0.07065000 Z=0.13009000 -3: X=0.92935000 Y=0.36991000 Z=0.28348000 -3: X=0.11991000 Y=0.67935000 Z=0.03348000 -3: X=0.32065000 Y=0.46652000 Z=0.11991000 -3: X=0.11991000 Y=0.32065000 Z=0.46652000 -3: X=0.92935000 Y=0.63009000 Z=0.21652000 -3: X=0.71652000 Y=0.42935000 Z=0.13009000 -3: X=0.38009000 Y=0.32065000 Z=0.53348000 -3: X=0.17935000 Y=0.53348000 Z=0.61991000 -3: X=0.28348000 Y=0.92935000 Z=0.36991000 -3: X=0.17935000 Y=0.46652000 Z=0.88009000 -3: X=0.71652000 Y=0.57065000 Z=0.36991000 -3: X=0.32065000 Y=0.53348000 Z=0.38009000 -3: X=0.96652000 Y=0.38009000 Z=0.67935000 -3: X=0.13009000 Y=0.28348000 Z=0.07065000 -3: X=0.53348000 Y=0.61991000 Z=0.17935000 -3: X=0.86991000 Y=0.21652000 Z=0.07065000 -3: X=0.96652000 Y=0.61991000 Z=0.82065000 -3: X=0.86991000 Y=0.78348000 Z=0.42935000 -3: X=0.53348000 Y=0.38009000 Z=0.32065000 -3: X=0.13009000 Y=0.71652000 Z=0.42935000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000