******************************************************************************
       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
 ******************************************************************************
 
 R050364
 
 Symmetry constraint is: ORTHORHOMBIC
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.095
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   15.7718 5.648116   1  0  1    2   15.7891  5.641926    0.0173  0.006190
   18.8175 4.735600   1  1  1    2   18.8196  4.735068    0.0021  0.000532
   20.4651 4.356133   0  2  0    2   20.4738  4.354298    0.0087  0.001835
   21.8569 4.080574   2  0  0    2   21.8720  4.077784    0.0151  0.002790
   22.8249 3.908935   0  0  2    2   22.8386  3.906607    0.0137  0.002328
   23.2149 3.843871   1  2  0    2   23.2317  3.841116    0.0168  0.002756
   24.1749 3.692755   2  1  0    2   24.1734  3.692978   -0.0015 -0.000223
   26.7721 3.338838   2  1  1    2   26.7723  3.338808    0.0002  0.000030
   27.3839 3.265356   1  1  2    2   27.3777  3.266085   -0.0062 -0.000729
   30.0888 2.976751   2  2  0    2   30.0926  2.976385    0.0038  0.000366
   30.8082 2.908646   0  2  2    2   30.8171  2.907826    0.0089  0.000819
   31.7994 2.819934   2  0  2    2   31.7875  2.820963   -0.0119 -0.001029
   32.2578 2.780782   2  2  1    2   32.2504  2.781405   -0.0074 -0.000623
   33.4576 2.683469   2  1  2    2   33.4549  2.683676   -0.0027 -0.000207
   34.6383 2.594401   3  1  0    2   34.6298  2.595022   -0.0085 -0.000622
   39.1198 2.306163   3  2  0    2   39.1227  2.305996    0.0029  0.000167
   40.3155 2.240318   1  3  2    2   40.3143  2.240385   -0.0012 -0.000066
   43.0648 2.103128   1  4  0    2   43.0571  2.103488   -0.0077 -0.000360
   49.2465 1.852105   1  4  2    2   49.2474  1.852074    0.0009  0.000031
   52.6111 1.741088   1  2  4    2   52.6104  1.741110   -0.0007 -0.000023
   65.2132 1.431301   1  4  4    2   65.2109  1.431346   -0.0023 -0.000045
   89.3849 1.096157   4  5  4    2   89.3877  1.096130    0.0028  0.000027

 rmse = 0.00005760363
 
     A =     8.1555(8)         B =     8.7085(7)          C =     7.8132(7)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    554.92(5)