B   LATTICE,NONEQUIV.ATOMS   6   82 I-4                                        
MODE OF CALC=RELA unit=bohr                                                    
 16.856357 16.856357 23.867241 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.14300000 Y=0.32400000 Z=0.33000000
          MULT= 4          ISPLIT= 8
      -1: X=0.32400000 Y=0.85700000 Z=0.67000000
      -1: X=0.85700000 Y=0.67600000 Z=0.33000000
      -1: X=0.67600000 Y=0.14300000 Z=0.67000000
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=0.36400000 Y=0.15300000 Z=0.16600000
          MULT= 4          ISPLIT= 8
      -2: X=0.15300000 Y=0.63600000 Z=0.83400000
      -2: X=0.63600000 Y=0.84700000 Z=0.16600000
      -2: X=0.84700000 Y=0.36400000 Z=0.83400000
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=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      -3: X=0.00000000 Y=0.00000000 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  -4: X=0.14600000 Y=0.33500000 Z=0.01500000
          MULT= 4          ISPLIT= 8
      -4: X=0.33500000 Y=0.85400000 Z=0.98500000
      -4: X=0.85400000 Y=0.66500000 Z=0.01500000
      -4: X=0.66500000 Y=0.14600000 Z=0.98500000
Te         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  52.00000              
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
Te         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  52.00000              
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
Te         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  52.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000