B   LATTICE,NONEQUIV.ATOMS   6  139 I4/mmm  
MODE OF CALC=RELA unit=bohr
 13.970745 13.970745 33.089105 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.10460000
          MULT= 2          ISPLIT=15
      -1: X=0.00000000 Y=0.00000000 Z=0.89540000
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
Cs         NPT=  781  R0=.000010000 RMT=   2.00000   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  -3: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=15
Cs         NPT=  781  R0=.000010000 RMT=   2.00000   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  -4: 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
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.24049000
          MULT= 2          ISPLIT=15
      -5: X=0.00000000 Y=0.00000000 Z=0.75951000
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=0.22449000 Y=0.22449000 Z=0.11047000
          MULT= 8          ISPLIT=15
      -6: X=0.77551000 Y=0.77551000 Z=0.88953000
      -6: X=0.77551000 Y=0.22449000 Z=0.11047000
      -6: X=0.22449000 Y=0.77551000 Z=0.88953000
      -6: X=0.77551000 Y=0.77551000 Z=0.11047000
      -6: X=0.22449000 Y=0.22449000 Z=0.88953000
      -6: X=0.22449000 Y=0.77551000 Z=0.11047000
      -6: X=0.77551000 Y=0.22449000 Z=0.88953000
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