B   LATTICE,NONEQUIV.ATOMS   6  121 I-42m   
MODE OF CALC=RELA unit=bohr
 16.559670 16.559670 16.327234 90.000000 90.000000 90.000000
ATOM  -1: X=0.31630000 Y=0.31630000 Z=0.30320000
          MULT= 4          ISPLIT=15
      -1: X=0.31630000 Y=0.68370000 Z=0.69680000
      -1: X=0.68370000 Y=0.68370000 Z=0.30320000
      -1: X=0.68370000 Y=0.31630000 Z=0.69680000
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=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -2: X=0.50000000 Y=0.00000000 Z=0.00000000
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  -3: X=0.23900000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT=15
      -3: X=0.00000000 Y=0.76100000 Z=0.00000000
      -3: X=0.76100000 Y=0.00000000 Z=0.00000000
      -3: X=0.00000000 Y=0.23900000 Z=0.00000000
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  -4: X=0.00000000 Y=0.00000000 Z=0.22100000
          MULT= 2          ISPLIT=15
      -4: X=0.00000000 Y=0.00000000 Z=0.77900000
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  -5: X=0.04750000 Y=0.30000000 Z=0.30100000
          MULT= 8          ISPLIT=15
      -5: X=0.30000000 Y=0.95250000 Z=0.69900000
      -5: X=0.04750000 Y=0.70000000 Z=0.69900000
      -5: X=0.95250000 Y=0.70000000 Z=0.30100000
      -5: X=0.70000000 Y=0.95250000 Z=0.30100000
      -5: X=0.70000000 Y=0.04750000 Z=0.69900000
      -5: X=0.95250000 Y=0.30000000 Z=0.69900000
      -5: X=0.30000000 Y=0.04750000 Z=0.30100000
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  -6: X=0.28900000 Y=0.28900000 Z=0.04600000
          MULT= 4          ISPLIT=15
      -6: X=0.28900000 Y=0.71100000 Z=0.95400000
      -6: X=0.71100000 Y=0.71100000 Z=0.04600000
      -6: X=0.71100000 Y=0.28900000 Z=0.95400000
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