B   LATTICE,NONEQUIV.ATOMS   6   97 I422    
MODE OF CALC=RELA unit=bohr
 14.140821 14.140821 28.143691 90.000000 90.000000 90.000000
ATOM  -1: 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  -2: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT=15
      -2: X=0.50000000 Y=0.00000000 Z=0.00000000
Ca         NPT=  781  R0=.000050000 RMT=   2.00000   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=0.33350000 Y=0.25400000 Z=0.14790000
          MULT= 8          ISPLIT=15
      -3: X=0.74600000 Y=0.33350000 Z=0.14790000
      -3: X=0.33350000 Y=0.74600000 Z=0.85210000
      -3: X=0.66650000 Y=0.74600000 Z=0.14790000
      -3: X=0.25400000 Y=0.33350000 Z=0.85210000
      -3: X=0.25400000 Y=0.66650000 Z=0.14790000
      -3: X=0.66650000 Y=0.25400000 Z=0.85210000
      -3: X=0.74600000 Y=0.66650000 Z=0.85210000
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  -4: X=0.20760000 Y=0.70760000 Z=0.25000000
          MULT= 4          ISPLIT=15
      -4: X=0.29240000 Y=0.20760000 Z=0.25000000
      -4: X=0.20760000 Y=0.29240000 Z=0.75000000
      -4: X=0.79240000 Y=0.29240000 Z=0.25000000
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=0.04790000 Y=0.24560000 Z=0.37490000
          MULT= 8          ISPLIT=15
      -5: X=0.75440000 Y=0.04790000 Z=0.37490000
      -5: X=0.04790000 Y=0.75440000 Z=0.62510000
      -5: X=0.95210000 Y=0.75440000 Z=0.37490000
      -5: X=0.24560000 Y=0.04790000 Z=0.62510000
      -5: X=0.24560000 Y=0.95210000 Z=0.37490000
      -5: X=0.95210000 Y=0.24560000 Z=0.62510000
      -5: X=0.75440000 Y=0.95210000 Z=0.62510000
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  -6: X=0.25530000 Y=0.10750000 Z=0.08180000
          MULT= 8          ISPLIT=15
      -6: X=0.89250000 Y=0.25530000 Z=0.08180000
      -6: X=0.25530000 Y=0.89250000 Z=0.91820000
      -6: X=0.74470000 Y=0.89250000 Z=0.08180000
      -6: X=0.10750000 Y=0.25530000 Z=0.91820000
      -6: X=0.10750000 Y=0.74470000 Z=0.08180000
      -6: X=0.74470000 Y=0.10750000 Z=0.91820000
      -6: X=0.89250000 Y=0.74470000 Z=0.91820000
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