B   LATTICE,NONEQUIV.ATOMS   5  199 I213                                       
MODE OF CALC=RELA unit=bohr                                                    
 19.974405 19.974405 19.974405 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 4
      -1: X=0.00000000 Y=0.50000000 Z=0.00000000
      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
      -1: X=0.00000000 Y=0.50000000 Z=0.50000000
Tl         NPT=  781  R0=.000005000 RMT= 2.41        Z:  81.00000              
LOCAL ROT MATRIX:    0.7071068 0.4082483 0.5773503
                    -0.7071068 0.4082483 0.5773503
                     0.0000000-0.8164966 0.5773503
ATOM  -2: X=0.72900000 Y=0.00000000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -2: X=0.27100000 Y=0.50000000 Z=0.25000000
      -2: X=0.25000000 Y=0.72900000 Z=0.00000000
      -2: X=0.75000000 Y=0.77100000 Z=0.00000000
      -2: X=0.00000000 Y=0.25000000 Z=0.72900000
      -2: X=0.00000000 Y=0.75000000 Z=0.77100000
Tl         NPT=  781  R0=.000005000 RMT= 2.41        Z:  81.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.20800000 Y=0.00000000 Z=0.25000000
          MULT= 6          ISPLIT= 8
      -3: X=0.79200000 Y=0.50000000 Z=0.25000000
      -3: X=0.25000000 Y=0.20800000 Z=0.00000000
      -3: X=0.75000000 Y=0.29200000 Z=0.00000000
      -3: X=0.00000000 Y=0.25000000 Z=0.20800000
      -3: X=0.00000000 Y=0.75000000 Z=0.29200000
Tl         NPT=  781  R0=.000005000 RMT= 2.41        Z:  81.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -4: X=0.11500000 Y=0.37500000 Z=0.35500000
          MULT=12          ISPLIT= 8
      -4: X=0.88500000 Y=0.12500000 Z=0.35500000
      -4: X=0.11500000 Y=0.62500000 Z=0.14500000
      -4: X=0.35500000 Y=0.11500000 Z=0.37500000
      -4: X=0.88500000 Y=0.87500000 Z=0.14500000
      -4: X=0.64500000 Y=0.38500000 Z=0.37500000
      -4: X=0.35500000 Y=0.88500000 Z=0.12500000
      -4: X=0.64500000 Y=0.61500000 Z=0.12500000
      -4: X=0.37500000 Y=0.35500000 Z=0.11500000
      -4: X=0.62500000 Y=0.14500000 Z=0.11500000
      -4: X=0.37500000 Y=0.64500000 Z=0.38500000
      -4: X=0.62500000 Y=0.85500000 Z=0.38500000
O          NPT=  781  R0=.000100000 RMT= 1.97        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.10800000 Y=0.15000000 Z=0.37700000
          MULT=12          ISPLIT= 8
      -5: X=0.89200000 Y=0.35000000 Z=0.37700000
      -5: X=0.10800000 Y=0.85000000 Z=0.12300000
      -5: X=0.37700000 Y=0.10800000 Z=0.15000000
      -5: X=0.89200000 Y=0.65000000 Z=0.12300000
      -5: X=0.62300000 Y=0.39200000 Z=0.15000000
      -5: X=0.37700000 Y=0.89200000 Z=0.35000000
      -5: X=0.62300000 Y=0.60800000 Z=0.35000000
      -5: X=0.15000000 Y=0.37700000 Z=0.10800000
      -5: X=0.85000000 Y=0.12300000 Z=0.10800000
      -5: X=0.15000000 Y=0.62300000 Z=0.39200000
      -5: X=0.85000000 Y=0.87700000 Z=0.39200000
O          NPT=  781  R0=.000100000 RMT= 1.97        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000