R   LATTICE,NONEQUIV.ATOMS   3  166 R-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
  6.644277  6.644277 71.507236 90.000000 90.000000120.000000                   
ATOM  -1: X=0.37700000 Y=0.37700000 Z=0.37700000
          MULT= 2          ISPLIT= 4
      -1: X=0.62300000 Y=0.62300000 Z=0.62300000
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=0.21000000 Y=0.21000000 Z=0.21000000
          MULT= 2          ISPLIT= 4
      -2: X=0.79000000 Y=0.79000000 Z=0.79000000
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=0.08300000 Y=0.08300000 Z=0.08300000
          MULT= 2          ISPLIT= 4
      -3: X=0.91700000 Y=0.91700000 Z=0.91700000
O          NPT=  781  R0=.000100000 RMT= 2.13        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000