H   LATTICE,NONEQUIV.ATOMS   6  147 P-3                                        
MODE OF CALC=RELA unit=bohr                                                    
 16.123899 16.123899 20.366712 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.61500000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666667 Y=0.33333333 Z=0.38500000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
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=0.25100000
          MULT= 2          ISPLIT= 4
      -2: X=0.00000000 Y=0.00000000 Z=0.74900000
K          NPT=  781  R0=.000050000 RMT= 2.50000     Z:  19.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.25070000
          MULT= 2          ISPLIT= 4
      -3: X=0.66666667 Y=0.33333333 Z=0.74930000
In         NPT=  781  R0=.000010000 RMT= 2.49        Z:  49.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.33333333 Y=0.66666667 Z=0.00260000
          MULT= 2          ISPLIT= 4
      -4: X=0.66666667 Y=0.33333333 Z=0.99740000
In         NPT=  781  R0=.000010000 RMT= 2.49        Z:  49.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.28070000 Y=0.38070000 Z=0.36900000
          MULT= 6          ISPLIT= 8
      -5: X=0.71930000 Y=0.61930000 Z=0.63100000
      -5: X=0.61930000 Y=0.90000000 Z=0.36900000
      -5: X=0.38070000 Y=0.10000000 Z=0.63100000
      -5: X=0.10000000 Y=0.71930000 Z=0.36900000
      -5: X=0.90000000 Y=0.28070000 Z=0.63100000
Br         NPT=  781  R0=.000050000 RMT= 2.37        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  -6: X=0.39040000 Y=0.09480000 Z=0.12910000
          MULT= 6          ISPLIT= 8
      -6: X=0.60960000 Y=0.90520000 Z=0.87090000
      -6: X=0.90520000 Y=0.29560000 Z=0.12910000
      -6: X=0.09480000 Y=0.70440000 Z=0.87090000
      -6: X=0.70440000 Y=0.60960000 Z=0.12910000
      -6: X=0.29560000 Y=0.39040000 Z=0.87090000
Br         NPT=  781  R0=.000050000 RMT= 2.37        Z:  35.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000