R   LATTICE,NONEQUIV.ATOMS   4  166 R-3m    
MODE OF CALC=RELA unit=bohr
  7.322689  7.322689 51.759598 90.000000 90.000000120.000000
ATOM  -1: X=0.13200000 Y=0.13200000 Z=0.13200000
          MULT= 2          ISPLIT=15
      -1: X=0.86800000 Y=0.86800000 Z=0.86800000
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
ATOM  -2: X=0.37660000 Y=0.37660000 Z=0.37660000
          MULT= 2          ISPLIT=15
      -2: X=0.62340000 Y=0.62340000 Z=0.62340000
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
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=15
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  -4: X=0.22210000 Y=0.22210000 Z=0.22210000
          MULT= 2          ISPLIT=15
      -4: X=0.77790000 Y=0.77790000 Z=0.77790000
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