H   LATTICE,NONEQUIV.ATOMS   4  163 P-31c                                      
MODE OF CALC=RELA unit=bohr                                                    
 13.702404 13.702404 24.719508 90.000000 90.000000120.000000                   
ATOM  -1: X=0.36585000 Y=0.04739000 Z=0.13017000
          MULT=12          ISPLIT= 8
      -1: X=0.63415000 Y=0.95261000 Z=0.86983000
      -1: X=0.95261000 Y=0.31846000 Z=0.13017000
      -1: X=0.04739000 Y=0.68154000 Z=0.86983000
      -1: X=0.04739000 Y=0.36585000 Z=0.63017000
      -1: X=0.95261000 Y=0.63415000 Z=0.36983000
      -1: X=0.68154000 Y=0.63415000 Z=0.13017000
      -1: X=0.31846000 Y=0.36585000 Z=0.86983000
      -1: X=0.63415000 Y=0.68154000 Z=0.63017000
      -1: X=0.36585000 Y=0.31846000 Z=0.36983000
      -1: X=0.31846000 Y=0.95261000 Z=0.63017000
      -1: X=0.68154000 Y=0.04739000 Z=0.36983000
Br         NPT=  781  R0=.000050000 RMT= 2.48        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  -2: X=0.66666667 Y=0.33333333 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -2: X=0.33333333 Y=0.66666667 Z=0.75000000
Sc         NPT=  781  R0=.000050000 RMT= 2.48        Z:  21.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -3: X=0.00000000 Y=0.00000000 Z=0.75000000
Na         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  11.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                    -1.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.33333333 Y=0.66666667 Z=0.04020000
          MULT= 4          ISPLIT= 4
      -4: X=0.66666667 Y=0.33333333 Z=0.95980000
      -4: X=0.66666667 Y=0.33333333 Z=0.54020000
      -4: X=0.33333333 Y=0.66666667 Z=0.45980000
Na         NPT=  781  R0=.000100000 RMT= 2.50000     Z:  11.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000