B   LATTICE,NONEQUIV.ATOMS   3  142 I41/acd                                    
MODE OF CALC=RELA unit=bohr                                                    
 20.465734 20.465734 33.221385 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.14400000 Y=0.00000000 Z=0.25000000
          MULT= 8          ISPLIT= 8
      -1: X=0.85600000 Y=0.00000000 Z=0.75000000
      -1: X=0.25000000 Y=0.89400000 Z=0.50000000
      -1: X=0.25000000 Y=0.60600000 Z=0.00000000
      -1: X=0.85600000 Y=0.50000000 Z=0.25000000
      -1: X=0.14400000 Y=0.50000000 Z=0.75000000
      -1: X=0.25000000 Y=0.10600000 Z=0.00000000
      -1: X=0.25000000 Y=0.39400000 Z=0.50000000
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -2: X=0.11800000 Y=0.36800000 Z=0.12500000
          MULT= 8          ISPLIT= 8
      -2: X=0.88200000 Y=0.63200000 Z=0.87500000
      -2: X=0.88200000 Y=0.86800000 Z=0.37500000
      -2: X=0.61800000 Y=0.63200000 Z=0.12500000
      -2: X=0.88200000 Y=0.36800000 Z=0.62500000
      -2: X=0.11800000 Y=0.63200000 Z=0.37500000
      -2: X=0.88200000 Y=0.13200000 Z=0.12500000
      -2: X=0.11800000 Y=0.86800000 Z=0.87500000
Rb         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  37.00000              
LOCAL ROT MATRIX:    0.0000000 0.7071068 0.7071068
                     0.0000000-0.7071068 0.7071068
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.06200000 Y=0.14600000 Z=0.42700000
          MULT=16          ISPLIT= 8
      -3: X=0.93800000 Y=0.85400000 Z=0.57300000
      -3: X=0.10400000 Y=0.81200000 Z=0.67700000
      -3: X=0.39600000 Y=0.68800000 Z=0.82300000
      -3: X=0.93800000 Y=0.14600000 Z=0.92700000
      -3: X=0.06200000 Y=0.85400000 Z=0.07300000
      -3: X=0.93800000 Y=0.35400000 Z=0.42700000
      -3: X=0.06200000 Y=0.64600000 Z=0.57300000
      -3: X=0.10400000 Y=0.68800000 Z=0.17700000
      -3: X=0.39600000 Y=0.81200000 Z=0.32300000
      -3: X=0.39600000 Y=0.18800000 Z=0.17700000
      -3: X=0.10400000 Y=0.31200000 Z=0.32300000
      -3: X=0.06200000 Y=0.35400000 Z=0.92700000
      -3: X=0.93800000 Y=0.64600000 Z=0.07300000
      -3: X=0.39600000 Y=0.31200000 Z=0.67700000
      -3: X=0.10400000 Y=0.18800000 Z=0.82300000
Si         NPT=  781  R0=.000100000 RMT= 2.45        Z:  14.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000