B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 13.160998 13.160998 29.343667 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= 2.50        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=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.37500000
Tl         NPT=  781  R0=.000005000 RMT= 2.50        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=0.15500000 Y=0.00480000 Z=0.21060000
          MULT= 8          ISPLIT= 8
      -3: X=0.84500000 Y=0.99520000 Z=0.78940000
      -3: X=0.24520000 Y=0.90500000 Z=0.96060000
      -3: X=0.25480000 Y=0.59500000 Z=0.53940000
      -3: X=0.84500000 Y=0.49520000 Z=0.21060000
      -3: X=0.15500000 Y=0.50480000 Z=0.78940000
      -3: X=0.25480000 Y=0.09500000 Z=0.46060000
      -3: X=0.24520000 Y=0.40500000 Z=0.03940000
Cl         NPT=  781  R0=.000100000 RMT= 2.04        Z:  17.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000