******************************************************************************
       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
 ******************************************************************************
 
 troilite, R070242
 
 Symmetry constraint is: HEXAGONAL   
 
 Wavelength #1 =  0.710710
 Wavelength #2 =  0.709270
 Wavelength #3 =  0.713590
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.064
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   15.3819 2.660922   1  1  2    2   15.3992  2.657933    0.0173  0.002989
   19.5465 2.095975   1  1  4    2   19.5516  2.095432    0.0051  0.000543
   27.8661 1.476139   0  0  8    2   27.8904  1.474877    0.0243  0.001262
   28.5352 1.442140   2  2  2    2   28.5105  1.443366   -0.0247 -0.001226
   33.8035 1.222053   3  1  5    2   33.7736  1.223104   -0.0299 -0.001051
   37.0070 1.119315   3  0  8    2   37.0070  1.119315    0.0000  0.000001
   39.4635 1.052047   4  1  4    2   39.4897  1.051375    0.0262  0.000672
   44.7169 0.933539   1  1 12    2   44.7112  0.933652   -0.0057 -0.000113

 rmse = 0.00083028864
 
     A =5.954(2)               B =5.954(2)                C =11.799(4)           
 Alpha =90                  Beta =90                  Gamma =120                 
 
 Volume = 362.3(3)