B   LATTICE,NONEQUIV.ATOMS   9  139 I4/mmm                                     
MODE OF CALC=RELA unit=bohr                                                    
 16.602567 16.602567 23.880469 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Nb         NPT=  781  R0=.000010000 RMT= 2.05        Z:  41.00000              
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=0.18054000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.00000000 Z=0.81946000
Nb         NPT=  781  R0=.000010000 RMT= 2.05        Z:  41.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.16215000 Y=0.16215000 Z=0.33610000
          MULT= 8          ISPLIT= 8
      -3: X=0.83785000 Y=0.83785000 Z=0.66390000
      -3: X=0.83785000 Y=0.16215000 Z=0.33610000
      -3: X=0.16215000 Y=0.83785000 Z=0.66390000
      -3: X=0.83785000 Y=0.83785000 Z=0.33610000
      -3: X=0.16215000 Y=0.16215000 Z=0.66390000
      -3: X=0.16215000 Y=0.83785000 Z=0.33610000
      -3: X=0.83785000 Y=0.16215000 Z=0.66390000
Nb         NPT=  781  R0=.000010000 RMT= 2.05        Z:  41.00000              
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.00000000 Y=0.50000000 Z=0.25000000
          MULT= 2          ISPLIT=-2
      -4: X=0.00000000 Y=0.50000000 Z=0.75000000
Al         NPT=  781  R0=.000100000 RMT= 1.61        Z:  13.00000              
LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.31220000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -5: X=0.68780000 Y=0.00000000 Z=0.00000000
      -5: X=0.00000000 Y=0.31220000 Z=0.00000000
      -5: X=0.00000000 Y=0.68780000 Z=0.00000000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
ATOM  -6: X=0.16810000 Y=0.16810000 Z=0.16900000
          MULT= 8          ISPLIT= 8
      -6: X=0.83190000 Y=0.83190000 Z=0.83100000
      -6: X=0.83190000 Y=0.16810000 Z=0.16900000
      -6: X=0.16810000 Y=0.83190000 Z=0.83100000
      -6: X=0.83190000 Y=0.83190000 Z=0.16900000
      -6: X=0.16810000 Y=0.16810000 Z=0.83100000
      -6: X=0.16810000 Y=0.83190000 Z=0.16900000
      -6: X=0.83190000 Y=0.16810000 Z=0.83100000
O          NPT=  781  R0=.000100000 RMT= 1.61        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  -7: X=0.00000000 Y=0.33710000 Z=0.32530000
          MULT= 8          ISPLIT= 8
      -7: X=0.00000000 Y=0.66290000 Z=0.67470000
      -7: X=0.66290000 Y=0.00000000 Z=0.32530000
      -7: X=0.33710000 Y=0.00000000 Z=0.67470000
      -7: X=0.00000000 Y=0.66290000 Z=0.32530000
      -7: X=0.00000000 Y=0.33710000 Z=0.67470000
      -7: X=0.33710000 Y=0.00000000 Z=0.32530000
      -7: X=0.66290000 Y=0.00000000 Z=0.67470000
O          NPT=  781  R0=.000100000 RMT= 1.61        Z:   8.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -8: X=0.32960000 Y=0.32960000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -8: X=0.67040000 Y=0.67040000 Z=0.00000000
      -8: X=0.67040000 Y=0.32960000 Z=0.00000000
      -8: X=0.32960000 Y=0.67040000 Z=0.00000000
O          NPT=  781  R0=.000100000 RMT= 1.61        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  -9: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
F          NPT=  781  R0=.000100000 RMT= 2.09        Z:   9.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000