******************************************************************************
       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
 ******************************************************************************
 
 R050031
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.040
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   27.4681 3.249053   1  1  0    2   27.4700  3.248826    0.0019  0.000226
   36.1113 2.487900   1  0  1    2   36.1101  2.487980   -0.0012 -0.000080
   39.2185 2.297447   2  0  0    2   39.2217  2.297267    0.0032  0.000179
   41.2751 2.187487   1  1  1    2   41.2688  2.187806   -0.0063 -0.000319
   44.0658 2.055083   2  1  0    2   44.0736  2.054738    0.0078  0.000345
   54.3463 1.687834   2  1  1    2   54.3470  1.687813    0.0007  0.000020
   56.6544 1.624377   2  2  0    2   56.6530  1.624413   -0.0014 -0.000036
   62.7784 1.479737   0  0  2    2   62.7794  1.479716    0.0010  0.000021
   64.0745 1.452876   3  1  0    2   64.0724  1.452919   -0.0021 -0.000043
   69.0276 1.360154   3  0  1    2   69.0266  1.360171   -0.0010 -0.000017
   69.8297 1.346471   1  1  2    2   69.8209  1.346619   -0.0088 -0.000148
   76.5455 1.244128   2  0  2    2   76.5555  1.243990    0.0100  0.000137
   79.8487 1.200732   2  1  2    2   79.8468  1.200756   -0.0019 -0.000024
   82.3513 1.170447   3  2  1    2   82.3548  1.170405    0.0035  0.000041
   84.2708 1.148597   4  0  0    2   84.2675  1.148634   -0.0033 -0.000037

 rmse = 0.00006413822
 
     A =     4.5945(1)         B =     4.5945(1)          C =     2.9594(1)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =     62.472(3)