B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.909389 10.909389 25.246741 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.87500000
I          NPT=  781  R0=.000010000 RMT= 1.85        Z:  53.00000              
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=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.37500000
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=0.11000000 Y=0.00000000 Z=0.19500000
          MULT= 8          ISPLIT= 8
      -3: X=0.89000000 Y=0.00000000 Z=0.80500000
      -3: X=0.25000000 Y=0.86000000 Z=0.94500000
      -3: X=0.25000000 Y=0.64000000 Z=0.55500000
      -3: X=0.89000000 Y=0.50000000 Z=0.19500000
      -3: X=0.11000000 Y=0.50000000 Z=0.80500000
      -3: X=0.25000000 Y=0.14000000 Z=0.44500000
      -3: X=0.25000000 Y=0.36000000 Z=0.05500000
O          NPT=  781  R0=.000100000 RMT= 1.59        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000