B   LATTICE,NONEQUIV.ATOMS   8   87 I4/m                                       
MODE OF CALC=RELA unit=bohr                                                    
 26.730932 26.730932 16.636015 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.50000000 Z=0.75000000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.17678000 Y=0.03782000 Z=0.26390000
          MULT= 8          ISPLIT= 8
      -2: X=0.82322000 Y=0.96218000 Z=0.73610000
      -2: X=0.96218000 Y=0.17678000 Z=0.26390000
      -2: X=0.03782000 Y=0.82322000 Z=0.73610000
      -2: X=0.82322000 Y=0.96218000 Z=0.26390000
      -2: X=0.17678000 Y=0.03782000 Z=0.73610000
      -2: X=0.03782000 Y=0.82322000 Z=0.26390000
      -2: X=0.96218000 Y=0.17678000 Z=0.73610000
Hg         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  80.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.14281000 Y=0.23021000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -3: X=0.85719000 Y=0.76979000 Z=0.00000000
      -3: X=0.76979000 Y=0.14281000 Z=0.00000000
      -3: X=0.23021000 Y=0.85719000 Z=0.00000000
Hg         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  80.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.13020000 Y=0.20060000 Z=0.26890000
          MULT= 8          ISPLIT= 8
      -4: X=0.86980000 Y=0.79940000 Z=0.73110000
      -4: X=0.79940000 Y=0.13020000 Z=0.26890000
      -4: X=0.20060000 Y=0.86980000 Z=0.73110000
      -4: X=0.86980000 Y=0.79940000 Z=0.26890000
      -4: X=0.13020000 Y=0.20060000 Z=0.73110000
      -4: X=0.20060000 Y=0.86980000 Z=0.26890000
      -4: X=0.79940000 Y=0.13020000 Z=0.73110000
S          NPT=  781  R0=.000100000 RMT= 1.97        Z:  16.00000              
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=0.50000000
          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  -6: 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  -7: X=0.17240000 Y=0.42930000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -7: X=0.82760000 Y=0.57070000 Z=0.00000000
      -7: X=0.57070000 Y=0.17240000 Z=0.00000000
      -7: X=0.42930000 Y=0.82760000 Z=0.00000000
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  -8: X=0.31530000 Y=0.07110000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -8: X=0.68470000 Y=0.92890000 Z=0.00000000
      -8: X=0.92890000 Y=0.31530000 Z=0.00000000
      -8: X=0.07110000 Y=0.68470000 Z=0.00000000
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