B   LATTICE,NONEQUIV.ATOMS   8   79 I4                                         
MODE OF CALC=RELA unit=bohr                                                    
 16.514317 16.514317 23.281426 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Br         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  35.00000              
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=0.25020000
          MULT= 2          ISPLIT= 8
      -2: X=0.50000000 Y=0.00000000 Z=0.25020000
P          NPT=  781  R0=.000100000 RMT= 1.72        Z:  15.00000              
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=0.49690000
          MULT= 1          ISPLIT=-2
P          NPT=  781  R0=.000100000 RMT= 1.72        Z:  15.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.32160000 Y=0.04280000 Z=0.15970000
          MULT= 4          ISPLIT= 8
      -4: X=0.95720000 Y=0.32160000 Z=0.15970000
      -4: X=0.67840000 Y=0.95720000 Z=0.15970000
      -4: X=0.04280000 Y=0.67840000 Z=0.15970000
Cl         NPT=  781  R0=.000100000 RMT= 1.91        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=0.17670000 Y=0.46870000 Z=0.34190000
          MULT= 4          ISPLIT= 8
      -5: X=0.53130000 Y=0.17670000 Z=0.34190000
      -5: X=0.82330000 Y=0.53130000 Z=0.34190000
      -5: X=0.46870000 Y=0.82330000 Z=0.34190000
Cl         NPT=  781  R0=.000100000 RMT= 1.91        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=0.28500000 Y=0.38570000 Z=0.00690000
          MULT= 4          ISPLIT= 8
      -6: X=0.61430000 Y=0.28500000 Z=0.00690000
      -6: X=0.71500000 Y=0.61430000 Z=0.00690000
      -6: X=0.38570000 Y=0.71500000 Z=0.00690000
Cl         NPT=  781  R0=.000100000 RMT= 1.91        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  -7: X=0.00000000 Y=0.00000000 Z=0.32970000
          MULT= 1          ISPLIT=-2
Cl         NPT=  781  R0=.000100000 RMT= 1.91        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  -8: X=0.00000000 Y=0.00000000 Z=0.67370000
          MULT= 1          ISPLIT=-2
Cl         NPT=  781  R0=.000100000 RMT= 1.91        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000