R   LATTICE,NONEQUIV.ATOMS   3  166 R-3m    
MODE OF CALC=RELA unit=bohr
  7.576857  7.576857 38.231616 90.000000 90.000000120.000000
ATOM  -1: X=0.23900000 Y=0.23900000 Z=0.23900000
          MULT= 2          ISPLIT=15
      -1: X=0.76100000 Y=0.76100000 Z=0.76100000
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=0.12200000 Y=0.12200000 Z=0.12200000
          MULT= 2          ISPLIT=15
      -2: X=0.87800000 Y=0.87800000 Z=0.87800000
F          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   9.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.36800000 Y=0.36800000 Z=0.36800000
          MULT= 2          ISPLIT=15
      -3: X=0.63200000 Y=0.63200000 Z=0.63200000
N          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   7.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000