B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 13.023993 13.023993 28.963832 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
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=0.16150000 Y=0.00180000 Z=0.21020000
          MULT= 8          ISPLIT= 8
      -2: X=0.83850000 Y=0.99820000 Z=0.78980000
      -2: X=0.24820000 Y=0.91150000 Z=0.96020000
      -2: X=0.25180000 Y=0.58850000 Z=0.53980000
      -2: X=0.83850000 Y=0.49820000 Z=0.21020000
      -2: X=0.16150000 Y=0.50180000 Z=0.78980000
      -2: X=0.25180000 Y=0.08850000 Z=0.46020000
      -2: X=0.24820000 Y=0.41150000 Z=0.03980000
Cl         NPT=  781  R0=.000100000 RMT= 2.05        Z:  17.00000              
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=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.75000000 Z=0.37500000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000