R   LATTICE,NONEQUIV.ATOMS   3  166 R-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
  7.027136  7.027136 38.865618 90.000000 90.000000120.000000                   
ATOM  -1: X=0.22580000 Y=0.22580000 Z=0.22580000
          MULT= 2          ISPLIT= 4
      -1: X=0.77420000 Y=0.77420000 Z=0.77420000
Ca         NPT=  781  R0=.000050000 RMT= 2.38        Z:  20.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
N          NPT=  781  R0=.000100000 RMT= 2.26        Z:   7.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
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