B   LATTICE,NONEQUIV.ATOMS   3  139 I4/mmm  
MODE OF CALC=RELA unit=bohr
  7.396388  7.396388 32.238728 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -1: X=0.50000000 Y=0.00000000 Z=0.00000000
Si         NPT=  781  R0=.000100000 RMT=   2.00000   Z:  14.00000
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=0.31400000
          MULT= 2          ISPLIT=15
      -2: X=0.00000000 Y=0.00000000 Z=0.68600000
S          NPT=  781  R0=.000100000 RMT=   2.00000   Z:  16.00000
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=0.12400000
          MULT= 2          ISPLIT=15
      -3: X=0.00000000 Y=0.00000000 Z=0.87600000
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