R   LATTICE,NONEQUIV.ATOMS   3  166 R-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
  6.879170  6.879170 55.312283 90.000000 90.000000120.000000                   
ATOM  -1: X=0.12217000 Y=0.12217000 Z=0.12217000
          MULT= 2          ISPLIT= 4
      -1: X=0.87783000 Y=0.87783000 Z=0.87783000
Zr         NPT=  781  R0=.000010000 RMT= 2.17        Z:  40.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.38836000 Y=0.38836000 Z=0.38836000
          MULT= 2          ISPLIT= 4
      -2: X=0.61164000 Y=0.61164000 Z=0.61164000
Br         NPT=  781  R0=.000050000 RMT= 2.50000     Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.19630000 Y=0.19630000 Z=0.19630000
          MULT= 2          ISPLIT= 4
      -3: X=0.80370000 Y=0.80370000 Z=0.80370000
N          NPT=  781  R0=.000100000 RMT= 1.86        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000