B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
  9.599809  9.599809 22.109796 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.87500000
As         NPT=  781  R0=.000050000 RMT= 1.60        Z:  33.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.37500000
Bi         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  83.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.21300000 Y=0.10100000 Z=0.04500000
          MULT= 8          ISPLIT= 8
      -3: X=0.78700000 Y=0.89900000 Z=0.95500000
      -3: X=0.14900000 Y=0.96300000 Z=0.79500000
      -3: X=0.35100000 Y=0.53700000 Z=0.70500000
      -3: X=0.78700000 Y=0.39900000 Z=0.04500000
      -3: X=0.21300000 Y=0.60100000 Z=0.95500000
      -3: X=0.35100000 Y=0.03700000 Z=0.29500000
      -3: X=0.14900000 Y=0.46300000 Z=0.20500000
O          NPT=  781  R0=.000100000 RMT= 1.44        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000