******************************************************************************
       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
 ******************************************************************************
 
 R040017
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.041
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   26.6260 3.350133   1  1  0    2   26.6282  3.349865    0.0022  0.000268
   33.9167 2.643949   1  0  1    2   33.9161  2.643995   -0.0006 -0.000046
   38.0027 2.368236   2  0  0    2   37.9948  2.368712   -0.0079 -0.000476
   39.0247 2.308471   1  1  1    2   39.0196  2.308761   -0.0051 -0.000290
   42.6794 2.118680   2  1  0    2   42.6802  2.118640    0.0008  0.000040
   51.8150 1.764269   2  1  1    2   51.8154  1.764256    0.0004  0.000013
   54.8013 1.674906   2  2  0    2   54.8004  1.674932   -0.0009 -0.000026
   57.8612 1.593335   0  0  2    2   57.8660  1.593213    0.0048  0.000122
   61.9202 1.498202   3  1  0    2   61.9246  1.498105    0.0044  0.000097
   64.7830 1.438696   1  1  2    2   64.7790  1.438776   -0.0040 -0.000080
   66.0048 1.414978   3  0  1    2   66.0080  1.414917    0.0032  0.000060
   71.3148 1.322032   2  0  2    2   71.3170  1.321998    0.0022  0.000035
   78.7516 1.214705   3  2  1    2   78.7515  1.214707   -0.0001 -0.000002
   81.1795 1.184375   4  0  0    2   81.1811  1.184356    0.0016  0.000019
   83.7561 1.154354   2  2  2    2   83.7537  1.154381   -0.0024 -0.000027
   87.2767 1.116596   3  3  0    2   87.2742  1.116622   -0.0025 -0.000025

 rmse = 0.00004089601
 
     A =     4.73742(7)        B =     4.73742(7)         C =     3.18642(8)     
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =     71.513(2)