R   LATTICE,NONEQUIV.ATOMS   3  148 R-3                                        
MODE OF CALC=RELA unit=bohr                                                    
 25.619018 25.619018 17.549883 90.000000 90.000000120.000000                   
ATOM  -1: X=0.29300000 Y=0.09700000 Z=0.03000000
          MULT= 6          ISPLIT= 8
      -1: X=0.70700000 Y=0.90300000 Z=0.97000000
      -1: X=0.09700000 Y=0.03000000 Z=0.29300000
      -1: X=0.90300000 Y=0.97000000 Z=0.70700000
      -1: X=0.03000000 Y=0.29300000 Z=0.09700000
      -1: X=0.97000000 Y=0.70700000 Z=0.90300000
Zr         NPT=  781  R0=.000010000 RMT= 2.47        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=0.31300000 Y=0.77000000 Z=0.92000000
          MULT= 6          ISPLIT= 8
      -2: X=0.68700000 Y=0.23000000 Z=0.08000000
      -2: X=0.77000000 Y=0.92000000 Z=0.31300000
      -2: X=0.23000000 Y=0.08000000 Z=0.68700000
      -2: X=0.92000000 Y=0.31300000 Z=0.77000000
      -2: X=0.08000000 Y=0.68700000 Z=0.23000000
Br         NPT=  781  R0=.000050000 RMT= 2.47        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=0.37700000 Y=0.45100000 Z=0.14700000
          MULT= 6          ISPLIT= 8
      -3: X=0.62300000 Y=0.54900000 Z=0.85300000
      -3: X=0.45100000 Y=0.14700000 Z=0.37700000
      -3: X=0.54900000 Y=0.85300000 Z=0.62300000
      -3: X=0.14700000 Y=0.37700000 Z=0.45100000
      -3: X=0.85300000 Y=0.62300000 Z=0.54900000
Br         NPT=  781  R0=.000050000 RMT= 2.47        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000