B   LATTICE,NONEQUIV.ATOMS   6  139 I4/mmm  
MODE OF CALC=RELA unit=bohr
 13.341467 13.341467 33.451932 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.10534000
          MULT= 2          ISPLIT=15
      -1: X=0.00000000 Y=0.00000000 Z=0.89466000
Re         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  75.00000
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=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
K          NPT=  781  R0=.000050000 RMT=   2.00000   Z:  19.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -3: X=0.50000000 Y=0.00000000 Z=0.00000000
K          NPT=  781  R0=.000050000 RMT=   2.00000   Z:  19.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.24080000
          MULT= 2          ISPLIT=15
      -4: X=0.00000000 Y=0.00000000 Z=0.75920000
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
ATOM  -5: X=0.23860000 Y=0.23860000 Z=0.11150000
          MULT= 8          ISPLIT=15
      -5: X=0.76140000 Y=0.76140000 Z=0.88850000
      -5: X=0.76140000 Y=0.23860000 Z=0.11150000
      -5: X=0.23860000 Y=0.76140000 Z=0.88850000
      -5: X=0.76140000 Y=0.76140000 Z=0.11150000
      -5: X=0.23860000 Y=0.23860000 Z=0.88850000
      -5: X=0.23860000 Y=0.76140000 Z=0.11150000
      -5: X=0.76140000 Y=0.23860000 Z=0.88850000
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
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=15
O          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000