H   LATTICE,NONEQUIV.ATOMS   3  163 P-31c   
MODE OF CALC=RELA unit=bohr
 14.703959 14.703959 26.161369 90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT=15
      -1: X=0.66666667 Y=0.33333333 Z=0.75000000
Th         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  90.00000
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=0.00000000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.00000000 Z=0.50000000
Pb         NPT=  781  R0=.000005000 RMT=   2.00000   Z:  82.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.01100000 Y=0.34660000 Z=0.12160000
          MULT=12          ISPLIT=15
      -3: X=0.98900000 Y=0.65340000 Z=0.87840000
      -3: X=0.65340000 Y=0.66440000 Z=0.12160000
      -3: X=0.34660000 Y=0.33560000 Z=0.87840000
      -3: X=0.34660000 Y=0.01100000 Z=0.62160000
      -3: X=0.65340000 Y=0.98900000 Z=0.37840000
      -3: X=0.33560000 Y=0.98900000 Z=0.12160000
      -3: X=0.66440000 Y=0.01100000 Z=0.87840000
      -3: X=0.98900000 Y=0.33560000 Z=0.62160000
      -3: X=0.01100000 Y=0.66440000 Z=0.37840000
      -3: X=0.66440000 Y=0.65340000 Z=0.62160000
      -3: X=0.33560000 Y=0.34660000 Z=0.37840000
I          NPT=  781  R0=.000010000 RMT=   2.00000   Z:  53.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000