B   LATTICE,NONEQUIV.ATOMS   3  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
  9.892149  9.892149 13.905172 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Sc         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  21.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.16300000 Y=0.50000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.83700000 Y=0.50000000 Z=0.00000000
      -2: X=0.50000000 Y=0.16300000 Z=0.00000000
      -2: X=0.50000000 Y=0.83700000 Z=0.00000000
B          NPT=  781  R0=.000100000 RMT= 1.60        Z:   5.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.16800000 Y=0.16800000 Z=0.33200000
          MULT= 8          ISPLIT= 8
      -3: X=0.83200000 Y=0.83200000 Z=0.66800000
      -3: X=0.83200000 Y=0.16800000 Z=0.33200000
      -3: X=0.16800000 Y=0.83200000 Z=0.66800000
      -3: X=0.83200000 Y=0.83200000 Z=0.33200000
      -3: X=0.16800000 Y=0.16800000 Z=0.66800000
      -3: X=0.16800000 Y=0.83200000 Z=0.33200000
      -3: X=0.83200000 Y=0.16800000 Z=0.66800000
B          NPT=  781  R0=.000100000 RMT= 1.60        Z:   5.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000