B   LATTICE,NONEQUIV.ATOMS   6  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  8.220120  8.220120 47.936683 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.08280000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.00000000 Z=0.91720000
Tl         NPT=  781  R0=.000005000 RMT= 2.17        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=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
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=0.00000000 Z=0.33570000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.00000000 Z=0.66430000
Ba         NPT=  781  R0=.000010000 RMT= 2.50000     Z:  56.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.20950000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.00000000 Z=0.79050000
Cl         NPT=  781  R0=.000100000 RMT= 2.50000     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  -5: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
O          NPT=  781  R0=.000100000 RMT= 1.78        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  -6: X=0.00000000 Y=0.50000000 Z=0.09070000
          MULT= 4          ISPLIT= 8
      -6: X=0.00000000 Y=0.50000000 Z=0.90930000
      -6: X=0.50000000 Y=0.00000000 Z=0.09070000
      -6: X=0.50000000 Y=0.00000000 Z=0.90930000
O          NPT=  781  R0=.000100000 RMT= 1.78        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000