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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 PyrosmaliteFe__R070313
 
 Symmetry constraint is: HEXAGONAL   
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.021
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
    7.636111.599143   1  0  0    2    7.6395 11.593899    0.0034  0.005245
   12.3997 7.144297   0  0  1    2   12.4028  7.142490    0.0031  0.001807
   14.5671 6.084316   0  1  1    2   14.5747  6.081138    0.0076  0.003178
   24.9364 3.570715   0  0  2    2   24.9326  3.571245   -0.0038 -0.000530
   26.1114 3.412511   0  1  2    2   26.1076  3.412999   -0.0038 -0.000488
   26.6222 3.348132   2  2  0    2   26.6324  3.346870    0.0102  0.001262
   29.3700 3.040618   0  2  2    2   29.3705  3.040569    0.0005  0.000049
   33.3589 2.685362   0  4  1    2   33.3539  2.685754   -0.0050 -0.000392
   40.0520 2.250459   0  4  2    2   40.0508  2.250522   -0.0012 -0.000062
   49.5237 1.839767   0  4  3    2   49.5242  1.839748    0.0005  0.000019
   54.8353 1.673384   4  4  0    2   54.8335  1.673435   -0.0018 -0.000051
   56.4521 1.629215   4  4  1    2   56.4484  1.629313   -0.0037 -0.000098
   60.9064 1.520254   4  0  4    2   60.9051  1.520284   -0.0013 -0.000030
   70.0177 1.342993   0  8  2    2   70.0246  1.342877    0.0069  0.000116
   73.9234 1.281373   4  0  5    2   73.9261  1.281334    0.0027  0.000040
   86.4224 1.125223   0  8  4    2   86.4188  1.125261   -0.0036 -0.000037

 rmse = 0.00004193126
 
     A =13.3875(4)             B =13.3875(4)              C =7.1425(2)           
 Alpha =90                  Beta =90                  Gamma =120                 
 
 Volume = 1108.61(5)