Yu-Shiba-Rusinov (YSR) states arise when magnetic impurities interact with superconductivity. The intricacy of coupling and the nature of the superconductivity determine the behavior of the YSR state, whose detailed correlations are not yet fully understood. Here, we study the YSR state of a single Fe adatom on the surface of 2H-NbSe2 with combined low temperature scanning tunneling microscopy/spectroscopy, density functional theory calculations and tight-binding modeling. It is found that the Fe adatom occupies the hollow site of the Se surface layer. A prominent YSR state close to the Fermi level is observed. The YSR state exhibits a threefold symmetry along the diagonal direction of the Se lattice. The spatial decay of the YSR state follows a behavior in three-dimensional superconductivity. This behavior contrasts with a previous study of imbedded Fe impurities, whose YSR state shows a six-fold symmetry and a two-dimensional long-range decay. According to our theoretical modeling, the coupling configurations affect the adatom-substrate hopping and the interlayer coupling of the substrate. Both factors are crucial for the consequent behavior of the YSR state.