F   LATTICE,NONEQUIV.ATOMS   5   70 Fddd    
MODE OF CALC=RELA unit=bohr
 13.308396 23.294276 34.427976 90.000000 90.000000 90.000000
ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 2          ISPLIT=15
      -1: X=0.87500000 Y=0.87500000 Z=0.87500000
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=0.12500000 Y=0.12500000 Z=0.30421000
          MULT= 4          ISPLIT=15
      -2: X=0.87500000 Y=0.87500000 Z=0.69579000
      -2: X=0.87500000 Y=0.37500000 Z=0.55421000
      -2: X=0.12500000 Y=0.12500000 Z=0.94579000
As         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  33.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.12500000 Y=0.12500000 Z=0.48249000
          MULT= 4          ISPLIT=15
      -3: X=0.87500000 Y=0.87500000 Z=0.51751000
      -3: X=0.87500000 Y=0.37500000 Z=0.73249000
      -3: X=0.12500000 Y=0.12500000 Z=0.76751000
Na         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  11.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.29950000 Y=0.09069000 Z=0.00487000
          MULT= 8          ISPLIT=15
      -4: X=0.70050000 Y=0.90931000 Z=0.99513000
      -4: X=0.54950000 Y=0.34069000 Z=0.99513000
      -4: X=0.95050000 Y=0.15931000 Z=0.00487000
      -4: X=0.70050000 Y=0.34069000 Z=0.25487000
      -4: X=0.29950000 Y=0.15931000 Z=0.24513000
      -4: X=0.95050000 Y=0.09069000 Z=0.24513000
      -4: X=0.54950000 Y=0.90931000 Z=0.25487000
O          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.17130000 Y=0.02156000 Z=0.36089000
          MULT= 8          ISPLIT=15
      -5: X=0.82870000 Y=0.97844000 Z=0.63911000
      -5: X=0.42130000 Y=0.27156000 Z=0.63911000
      -5: X=0.07870000 Y=0.22844000 Z=0.36089000
      -5: X=0.82870000 Y=0.27156000 Z=0.61089000
      -5: X=0.17130000 Y=0.22844000 Z=0.88911000
      -5: X=0.07870000 Y=0.02156000 Z=0.88911000
      -5: X=0.42130000 Y=0.97844000 Z=0.61089000
O          NPT=  781  R0=.000100000 RMT=   2.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000