B   LATTICE,NONEQUIV.ATOMS   4  121 I-42m                                      
MODE OF CALC=RELA unit=bohr                                                    
 15.123856 15.123856 12.638299 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -1: X=0.50000000 Y=0.00000000 Z=0.00000000
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=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
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=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Si         NPT=  781  R0=.000100000 RMT= 1.89        Z:  14.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.16270000 Y=0.16270000 Z=0.20690000
          MULT= 4          ISPLIT= 8
      -4: X=0.16270000 Y=0.83730000 Z=0.79310000
      -4: X=0.83730000 Y=0.83730000 Z=0.20690000
      -4: X=0.83730000 Y=0.16270000 Z=0.79310000
Se         NPT=  781  R0=.000050000 RMT= 2.40        Z:  34.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000