B   LATTICE,NONEQUIV.ATOMS   2   88 I41/a   
MODE OF CALC=RELA unit=bohr
 12.731085 12.731085 25.702165 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=15
      -1: X=0.00000000 Y=0.75000000 Z=0.87500000
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.16220000 Y=0.02730000 Z=0.30020000
          MULT= 8          ISPLIT=15
      -2: X=0.83780000 Y=0.97270000 Z=0.69980000
      -2: X=0.22270000 Y=0.91220000 Z=0.05020000
      -2: X=0.27730000 Y=0.58780000 Z=0.44980000
      -2: X=0.83780000 Y=0.47270000 Z=0.30020000
      -2: X=0.16220000 Y=0.52730000 Z=0.69980000
      -2: X=0.27730000 Y=0.08780000 Z=0.55020000
      -2: X=0.22270000 Y=0.41220000 Z=0.94980000
Br         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  35.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000