B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.867815 10.867815 28.007631 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.37500000
Cs         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  55.00000              
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=0.12500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.87500000
Br         NPT=  781  R0=.000050000 RMT= 1.59        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00020000 Y=0.01930000 Z=0.18650000
          MULT= 8          ISPLIT= 8
      -3: X=0.99980000 Y=0.98070000 Z=0.81350000
      -3: X=0.23070000 Y=0.75020000 Z=0.93650000
      -3: X=0.26930000 Y=0.74980000 Z=0.56350000
      -3: X=0.99980000 Y=0.48070000 Z=0.18650000
      -3: X=0.00020000 Y=0.51930000 Z=0.81350000
      -3: X=0.26930000 Y=0.24980000 Z=0.43650000
      -3: X=0.23070000 Y=0.25020000 Z=0.06350000
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