set ylabel "R ( sum(|I1-kI2|) / sum(I1) ) (%) [blue]"
set ytics nomirror
set yrange [0:120]
#set y2range [0:50000]
#set xrange [0.1:1.15]
unset key
#set y2tics

set xtics ("100" 0.1000, "50" 0.2000, "10" 1.000, "8" 1.250, "6" 1.667, "5" 2.000, "4" 2.500, "3.5" 2.857, "3" 3.333, "2.5" 4.000, "2" 5.000, "1.8" 5.556, "1.6" 6.250, "1.4" 7.143, "1.2" 8.333, "1" 10.00, "0.9" 11.11, "0.8" 12.50)
set xlabel "Resolution d (= lambda/2sin(theta)) / Angstrom"

plot "shells.dat" using 1:2 w l lw 3 lc 3 axis x1y1