B   LATTICE,NONEQUIV.ATOMS   2  109 I41md                                      
MODE OF CALC=RELA unit=bohr                                                    
  6.522768  6.522768 22.072001 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -1: X=0.00000000 Y=0.50000000 Z=0.25000000
Nb         NPT=  781  R0=.000010000 RMT= 2.44        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=0.41600000
          MULT= 2          ISPLIT= 8
      -2: X=0.00000000 Y=0.50000000 Z=0.66600000
As         NPT=  781  R0=.000050000 RMT= 2.44        Z:  33.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000