All data are angle, intensity pairs (comma separated)
Naming convention is: 

experimental data: figure_3_a_211.dat contains data for 211cm-1 peak on Figure 3(a), etc. 
corresponding fits: figure_3_a_fit_211.dat

and likewise for figure 3(b).

Fits are calculated using equation (2) of the main paper and varying the parameters u,v,w freely.