P   LATTICE,NONEQUIV.ATOMS   4  128 P4/mnc                                     
MODE OF CALC=RELA unit=bohr                                                    
 17.339749 17.339749 18.118505 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.29839000
          MULT= 4          ISPLIT=-2
      -1: X=0.00000000 Y=0.00000000 Z=0.70161000
      -1: X=0.50000000 Y=0.50000000 Z=0.79839000
      -1: X=0.50000000 Y=0.50000000 Z=0.20161000
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=0.10758000 Y=0.31012000 Z=0.00000000
          MULT= 8          ISPLIT= 8
      -2: X=0.89242000 Y=0.68988000 Z=0.00000000
      -2: X=0.68988000 Y=0.10758000 Z=0.00000000
      -2: X=0.31012000 Y=0.89242000 Z=0.00000000
      -2: X=0.39242000 Y=0.81012000 Z=0.50000000
      -2: X=0.60758000 Y=0.18988000 Z=0.50000000
      -2: X=0.18988000 Y=0.39242000 Z=0.50000000
      -2: X=0.81012000 Y=0.60758000 Z=0.50000000
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=0.16231000 Y=0.66231000 Z=0.25000000
          MULT= 8          ISPLIT= 8
      -3: X=0.83769000 Y=0.33769000 Z=0.75000000
      -3: X=0.33769000 Y=0.16231000 Z=0.25000000
      -3: X=0.66231000 Y=0.83769000 Z=0.75000000
      -3: X=0.33769000 Y=0.16231000 Z=0.75000000
      -3: X=0.66231000 Y=0.83769000 Z=0.25000000
      -3: X=0.83769000 Y=0.33769000 Z=0.25000000
      -3: X=0.16231000 Y=0.66231000 Z=0.75000000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    0.0000000 0.7071068 0.7071068
                     0.0000000-0.7071068 0.7071068
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT=-2
      -4: X=0.50000000 Y=0.50000000 Z=0.50000000
S          NPT=  781  R0=.000100000 RMT= 2.35        Z:  16.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000