B   LATTICE,NONEQUIV.ATOMS   3  142 I41/acd                                    
MODE OF CALC=RELA unit=bohr                                                    
 22.128693 22.128693 36.074872 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.14100000 Y=0.00000000 Z=0.25000000
          MULT= 8          ISPLIT= 8
      -1: X=0.85900000 Y=0.00000000 Z=0.75000000
      -1: X=0.25000000 Y=0.89100000 Z=0.50000000
      -1: X=0.25000000 Y=0.60900000 Z=0.00000000
      -1: X=0.85900000 Y=0.50000000 Z=0.25000000
      -1: X=0.14100000 Y=0.50000000 Z=0.75000000
      -1: X=0.25000000 Y=0.10900000 Z=0.00000000
      -1: X=0.25000000 Y=0.39100000 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=0.12000000 Y=0.37000000 Z=0.12500000
          MULT= 8          ISPLIT= 8
      -2: X=0.88000000 Y=0.63000000 Z=0.87500000
      -2: X=0.88000000 Y=0.87000000 Z=0.37500000
      -2: X=0.62000000 Y=0.63000000 Z=0.12500000
      -2: X=0.88000000 Y=0.37000000 Z=0.62500000
      -2: X=0.12000000 Y=0.63000000 Z=0.37500000
      -2: X=0.88000000 Y=0.13000000 Z=0.12500000
      -2: X=0.12000000 Y=0.87000000 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=0.06300000 Y=0.14200000 Z=0.42900000
          MULT=16          ISPLIT= 8
      -3: X=0.93700000 Y=0.85800000 Z=0.57100000
      -3: X=0.10800000 Y=0.81300000 Z=0.67900000
      -3: X=0.39200000 Y=0.68700000 Z=0.82100000
      -3: X=0.93700000 Y=0.14200000 Z=0.92900000
      -3: X=0.06300000 Y=0.85800000 Z=0.07100000
      -3: X=0.93700000 Y=0.35800000 Z=0.42900000
      -3: X=0.06300000 Y=0.64200000 Z=0.57100000
      -3: X=0.10800000 Y=0.68700000 Z=0.17900000
      -3: X=0.39200000 Y=0.81300000 Z=0.32100000
      -3: X=0.39200000 Y=0.18700000 Z=0.17900000
      -3: X=0.10800000 Y=0.31300000 Z=0.32100000
      -3: X=0.06300000 Y=0.35800000 Z=0.92900000
      -3: X=0.93700000 Y=0.64200000 Z=0.07100000
      -3: X=0.39200000 Y=0.31300000 Z=0.67900000
      -3: X=0.10800000 Y=0.18700000 Z=0.82100000
Sn         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  50.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000