B   LATTICE,NONEQUIV.ATOMS   2   88 I41/a   
MODE OF CALC=RELA unit=bohr
 12.109365 12.109365 24.422821 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=0.14300000 Y=0.01800000 Z=0.29400000
          MULT= 8          ISPLIT=15
      -2: X=0.85700000 Y=0.98200000 Z=0.70600000
      -2: X=0.23200000 Y=0.89300000 Z=0.04400000
      -2: X=0.26800000 Y=0.60700000 Z=0.45600000
      -2: X=0.85700000 Y=0.48200000 Z=0.29400000
      -2: X=0.14300000 Y=0.51800000 Z=0.70600000
      -2: X=0.26800000 Y=0.10700000 Z=0.54400000
      -2: X=0.23200000 Y=0.39300000 Z=0.95600000
Cl         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  17.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000