B   LATTICE,NONEQUIV.ATOMS   6  121 I-42m                                      
MODE OF CALC=RELA unit=bohr                                                    
 18.853798 18.853798 21.335008 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.34700000
          MULT= 2          ISPLIT= 8
      -1: X=0.00000000 Y=0.00000000 Z=0.65300000
Tl         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  81.00000              
LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
                    -0.7071068 0.7071068 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
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  -3: X=0.28500000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -3: X=0.00000000 Y=0.71500000 Z=0.00000000
      -3: X=0.71500000 Y=0.00000000 Z=0.00000000
      -3: X=0.00000000 Y=0.28500000 Z=0.00000000
Hg         NPT=  781  R0=.000005000 RMT= 2.50000     Z:  80.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -4: X=0.26300000 Y=0.26300000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -4: X=0.26300000 Y=0.73700000 Z=0.75000000
      -4: X=0.73700000 Y=0.73700000 Z=0.25000000
      -4: X=0.73700000 Y=0.26300000 Z=0.75000000
As         NPT=  781  R0=.000050000 RMT= 2.36        Z:  33.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.09400000 Y=0.33100000 Z=0.38000000
          MULT= 8          ISPLIT= 8
      -5: X=0.33100000 Y=0.90600000 Z=0.62000000
      -5: X=0.09400000 Y=0.66900000 Z=0.62000000
      -5: X=0.90600000 Y=0.66900000 Z=0.38000000
      -5: X=0.66900000 Y=0.90600000 Z=0.38000000
      -5: X=0.66900000 Y=0.09400000 Z=0.62000000
      -5: X=0.90600000 Y=0.33100000 Z=0.62000000
      -5: X=0.33100000 Y=0.09400000 Z=0.38000000
S          NPT=  781  R0=.000100000 RMT= 1.99        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  -6: X=0.12500000 Y=0.12500000 Z=0.13600000
          MULT= 4          ISPLIT= 8
      -6: X=0.12500000 Y=0.87500000 Z=0.86400000
      -6: X=0.87500000 Y=0.87500000 Z=0.13600000
      -6: X=0.87500000 Y=0.12500000 Z=0.86400000
S          NPT=  781  R0=.000100000 RMT= 1.99        Z:  16.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000