The hydrogen sites are positioned broadly with minima on top of platinum atoms, while the additional negatively charged lone-pair sites are mainly located directly above the platinum atoms, contributing to the formation of the negatively charged cavities. The average positions of oxygen sites, not directly above platinum atoms, might be an issue of the current RISM (TIP5P) model. This can be explained by considering the current charge parametrization where lone-pair sites are entirely responsible for modelling the negative charges, while the oxygen site is assumed neutral.