B   LATTICE,NONEQUIV.ATOMS   8   87 I4/m                                       
MODE OF CALC=RELA unit=bohr                                                    
 16.043775 16.043775 44.841311 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Hg         NPT=  781  R0=.000005000 RMT= 2.44        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  -2: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.75000000
Hg         NPT=  781  R0=.000005000 RMT= 2.44        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=0.36410000 Y=0.16890000 Z=0.08960000
          MULT= 8          ISPLIT= 8
      -3: X=0.63590000 Y=0.83110000 Z=0.91040000
      -3: X=0.83110000 Y=0.36410000 Z=0.08960000
      -3: X=0.16890000 Y=0.63590000 Z=0.91040000
      -3: X=0.63590000 Y=0.83110000 Z=0.08960000
      -3: X=0.36410000 Y=0.16890000 Z=0.91040000
      -3: X=0.16890000 Y=0.63590000 Z=0.08960000
      -3: X=0.83110000 Y=0.36410000 Z=0.91040000
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  -4: X=0.00000000 Y=0.00000000 Z=0.25810000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.74190000
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  -5: X=0.00000000 Y=0.00000000 Z=0.09950000
          MULT= 2          ISPLIT=-2
      -5: X=0.00000000 Y=0.00000000 Z=0.90050000
Cl         NPT=  781  R0=.000100000 RMT= 2.00        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=0.15260000 Y=0.33150000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -6: X=0.84740000 Y=0.66850000 Z=0.00000000
      -6: X=0.66850000 Y=0.15260000 Z=0.00000000
      -6: X=0.33150000 Y=0.84740000 Z=0.00000000
Cl         NPT=  781  R0=.000100000 RMT= 2.00        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=0.39710000
          MULT= 2          ISPLIT=-2
      -7: X=0.00000000 Y=0.00000000 Z=0.60290000
Cl         NPT=  781  R0=.000100000 RMT= 2.00        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=0.16240000 Y=0.24040000 Z=0.18650000
          MULT= 8          ISPLIT= 8
      -8: X=0.83760000 Y=0.75960000 Z=0.81350000
      -8: X=0.75960000 Y=0.16240000 Z=0.18650000
      -8: X=0.24040000 Y=0.83760000 Z=0.81350000
      -8: X=0.83760000 Y=0.75960000 Z=0.18650000
      -8: X=0.16240000 Y=0.24040000 Z=0.81350000
      -8: X=0.24040000 Y=0.83760000 Z=0.18650000
      -8: X=0.75960000 Y=0.16240000 Z=0.81350000
Cl         NPT=  781  R0=.000100000 RMT= 2.00        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000