B   LATTICE,NONEQUIV.ATOMS   6  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
 12.774927 12.774927 12.711054 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ca         NPT=  781  R0=.000050000 RMT= 2.12        Z:  20.00000              
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=0.50000000
          MULT= 1          ISPLIT=-2
Ca         NPT=  781  R0=.000050000 RMT= 2.12        Z:  20.00000              
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=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -3: X=0.50000000 Y=0.00000000 Z=0.00000000
Ca         NPT=  781  R0=.000050000 RMT= 2.12        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -4: X=0.75000000 Y=0.25000000 Z=0.25000000
      -4: X=0.75000000 Y=0.75000000 Z=0.25000000
      -4: X=0.25000000 Y=0.75000000 Z=0.25000000
Si         NPT=  781  R0=.000100000 RMT= 1.47        Z:  14.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.23600000 Y=0.23600000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -5: X=0.76400000 Y=0.76400000 Z=0.00000000
      -5: X=0.76400000 Y=0.23600000 Z=0.00000000
      -5: X=0.23600000 Y=0.76400000 Z=0.00000000
O          NPT=  781  R0=.000100000 RMT= 1.70        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -6: X=0.00000000 Y=0.25030000 Z=0.26420000
          MULT= 8          ISPLIT= 8
      -6: X=0.00000000 Y=0.74970000 Z=0.73580000
      -6: X=0.74970000 Y=0.00000000 Z=0.26420000
      -6: X=0.25030000 Y=0.00000000 Z=0.73580000
      -6: X=0.00000000 Y=0.74970000 Z=0.26420000
      -6: X=0.00000000 Y=0.25030000 Z=0.73580000
      -6: X=0.25030000 Y=0.00000000 Z=0.26420000
      -6: X=0.74970000 Y=0.00000000 Z=0.73580000
O          NPT=  781  R0=.000100000 RMT= 1.70        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000