H   LATTICE,NONEQUIV.ATOMS   4  163 P-31c                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.034446 10.034446 26.928597 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.06660000
          MULT= 4          ISPLIT= 4
      -1: X=0.66666667 Y=0.33333333 Z=0.93340000
      -1: X=0.66666667 Y=0.33333333 Z=0.56660000
      -1: X=0.33333333 Y=0.66666667 Z=0.43340000
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=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -2: X=0.00000000 Y=0.00000000 Z=0.75000000
Sb         NPT=  781  R0=.000010000 RMT= 1.99        Z:  51.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.66666667 Y=0.33333333 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -3: X=0.33333333 Y=0.66666667 Z=0.75000000
Sb         NPT=  781  R0=.000010000 RMT= 1.99        Z:  51.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.33510000 Y=0.05190000 Z=0.17330000
          MULT=12          ISPLIT= 8
      -4: X=0.66490000 Y=0.94810000 Z=0.82670000
      -4: X=0.94810000 Y=0.28320000 Z=0.17330000
      -4: X=0.05190000 Y=0.71680000 Z=0.82670000
      -4: X=0.05190000 Y=0.33510000 Z=0.67330000
      -4: X=0.94810000 Y=0.66490000 Z=0.32670000
      -4: X=0.71680000 Y=0.66490000 Z=0.17330000
      -4: X=0.28320000 Y=0.33510000 Z=0.82670000
      -4: X=0.66490000 Y=0.71680000 Z=0.67330000
      -4: X=0.33510000 Y=0.28320000 Z=0.32670000
      -4: X=0.28320000 Y=0.94810000 Z=0.67330000
      -4: X=0.71680000 Y=0.05190000 Z=0.32670000
O          NPT=  781  R0=.000100000 RMT= 1.71        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000