B   LATTICE,NONEQUIV.ATOMS   6  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
 13.477527 13.477527 33.349887 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.10602000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.00000000 Z=0.89398000
W          NPT=  781  R0=.000005000 RMT= 1.89        Z:  74.00000              
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=0.00000000
          MULT= 2          ISPLIT= 8
      -2: X=0.50000000 Y=0.00000000 Z=0.00000000
K          NPT=  781  R0=.000050000 RMT= 2.50000     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=0.25000000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.50000000 Z=0.75000000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.23870000 Y=0.23870000 Z=0.11150000
          MULT= 8          ISPLIT= 8
      -4: X=0.76130000 Y=0.76130000 Z=0.88850000
      -4: X=0.76130000 Y=0.23870000 Z=0.11150000
      -4: X=0.23870000 Y=0.76130000 Z=0.88850000
      -4: X=0.76130000 Y=0.76130000 Z=0.11150000
      -4: X=0.23870000 Y=0.23870000 Z=0.88850000
      -4: X=0.23870000 Y=0.76130000 Z=0.11150000
      -4: X=0.76130000 Y=0.23870000 Z=0.88850000
Cl         NPT=  781  R0=.000100000 RMT= 2.09        Z:  17.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.24240000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.75760000
Cl         NPT=  781  R0=.000100000 RMT= 2.09        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=-2
O          NPT=  781  R0=.000100000 RMT= 1.63        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000