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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 BraitschiteCe_R060008
 
 Symmetry constraint is: HEXAGONAL   
 
 Wavelength #1 =  0.710710
 Wavelength #2 =  0.709270
 Wavelength #3 =  0.713590
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.079
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
    7.7528 5.299342   2  0  0    2    7.7566  5.296695    0.0038  0.002648
    9.5128 4.312378   2  0  1    2    9.5204  4.308931    0.0076  0.003447
   13.4835 3.038501   2  0  2    2   13.4954  3.035822    0.0119  0.002680
   14.4803 2.829191   2  2  1    2   14.4928  2.826755    0.0125  0.002436
   18.3351 2.235393   2  0  3    2   18.3102  2.238422   -0.0249 -0.003029
   21.3541 1.921105   2  2  3    2   21.3506  1.921414   -0.0035 -0.000309
   22.1467 1.852916   0  0  4    2   22.1534  1.852358    0.0067  0.000558
   24.2117 1.696426   5  2  0    2   24.2135  1.696300    0.0018  0.000127
   30.3246 1.359314   4  2  4    2   30.3174  1.359631   -0.0072 -0.000317
   32.6277 1.265465   3  2  5    2   32.6339  1.265229    0.0062  0.000236

 rmse = 0.00026071638
 
     A =12.232(4)              B =12.232(4)               C =7.409(2)            
 Alpha =90                  Beta =90                  Gamma =120                 
 
 Volume = 960.1(5)