******************************************************************************
       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
 ******************************************************************************
 
 R050449
 
 Symmetry constraint is: ORTHORHOMBIC
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.017
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   39.9613 2.255181   3  1  1    2   39.9502  2.255784   -0.0111 -0.000603
   72.1408 1.308541   3  3  3    2   72.1310  1.308694   -0.0098 -0.000154
   70.2078 1.339766   5  1  2    2   70.1989  1.339914   -0.0089 -0.000148
   48.0693 1.891881   4  1  0    2   48.0622  1.892143   -0.0071 -0.000262
   63.5043 1.464086   2  5  0    2   63.5012  1.464150   -0.0031 -0.000064
   71.1996 1.323513   4  1  3    2   71.1982  1.323535   -0.0014 -0.000022
   37.7955 2.379341   0  3  1    2   37.7944  2.379407   -0.0011 -0.000066
   54.6261 1.679206   2  4  1    2   54.6253  1.679228   -0.0008 -0.000023
   36.3845 2.468353   3  1  0    2   36.3841  2.468381   -0.0004 -0.000028
   25.2746 3.523203   1  2  0    2   25.2744  3.523224   -0.0002 -0.000021
   49.0545 1.856151   1  3  2    2   49.0559  1.856101    0.0014  0.000050
   70.7330 1.331098   1  4  3    2   70.7350  1.331064    0.0020  0.000033
   45.9305 1.974910   0  4  0    2   45.9329  1.974811    0.0024  0.000099
   25.4761 3.495772   2  1  0    2   25.4789  3.495393    0.0028  0.000379
   60.4889 1.529672   5  1  0    2   60.4923  1.529594    0.0034  0.000077
   59.6801 1.548462   1  5  0    2   59.6839  1.548372    0.0038  0.000090
   38.2158 2.354122   3  0  1    2   38.2212  2.353801    0.0054  0.000321
   69.7440 1.347538   1  1  4    2   69.7499  1.347439    0.0059  0.000100
   57.7474 1.595617   4  0  2    2   57.7546  1.595436    0.0072  0.000181
   77.2450 1.234290   6  2  0    2   77.2523  1.234191    0.0073  0.000099
   15.9646 5.552881   1  1  0    2   15.9771  5.548573    0.0125  0.004308

 rmse = 0.00007078577
 
     A =     7.7955(3)         B =     7.8992(4)          C =     5.5560(3)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    342.13(2)