B   LATTICE,NONEQUIV.ATOMS   3   88 I41/a                                      
MODE OF CALC=RELA unit=bohr                                                    
 10.085468 10.085468 22.576558 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -1: X=0.00000000 Y=0.75000000 Z=0.87500000
I          NPT=  781  R0=.000010000 RMT= 1.79        Z:  53.00000              
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=0.25000000 Z=0.62500000
          MULT= 2          ISPLIT=-2
      -2: X=0.00000000 Y=0.75000000 Z=0.37500000
Na         NPT=  781  R0=.000100000 RMT= 2.38        Z:  11.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.15010000 Y=0.01590000 Z=0.20560000
          MULT= 8          ISPLIT= 8
      -3: X=0.84990000 Y=0.98410000 Z=0.79440000
      -3: X=0.23410000 Y=0.90010000 Z=0.95560000
      -3: X=0.26590000 Y=0.59990000 Z=0.54440000
      -3: X=0.84990000 Y=0.48410000 Z=0.20560000
      -3: X=0.15010000 Y=0.51590000 Z=0.79440000
      -3: X=0.26590000 Y=0.09990000 Z=0.45560000
      -3: X=0.23410000 Y=0.40010000 Z=0.04440000
O          NPT=  781  R0=.000100000 RMT= 1.54        Z:   8.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000