Currently, two distinct intercalation models are used for the simulation of Prussian Blue (analogue) structures within theoretical studies. We shall explore these models using the example of a fully sodiated Prussian White crystal structure. Either the charge carrier atoms are placed into the 8c position according to Wyckoff, or shifted by a uniform vector of a quarter of the conventional unit cell along one of the three spacial axis to occupy the 24d position. Although it is well-established that small cations, such as sodium, prefer to occupy the 24d sites, the unit cell remains cubic only when these cations are positioned within the large voids at the 8c sites. The calculation of the sodium intercalation process into the 24d position without any restrictions on the degrees of freedom allows for a more accurate energetic description. However, the resulting distortion of the unit cell contradicts the experimental findings of the cubic symmetry. This discrepancy is attributed to the sodium-induced expansion of the Fe-CN-Fe squares within their plane, which influences two spatial dimensions while leaving the third axis unaffected. Although the sodium ions are arranged uniformly and periodically to minimize the energetics, the distribution of sodium across all available sites remains highly inhomogeneous. Moreover, the current approach for sodium distribution across the available sites does not result in the most stable configuration, as determined by a simple electrostatic screening using the Ewald summation method. The most stable configuration is achieved by rotating all the sodium ions in one half of the unit cell by 90°around a neighboring cyanide ligand, further minimizing sodium-sodium interactions. This behavior can be understood by examining the distances between neighboring atoms: in the current configuration, the distance between sodium atoms is about 5.2 Å, while rotating the sodium atoms increases the distance between the rotated and non-rotated atoms to 6.4 Å. The intra-half distances remain unchanged, resulting in a net increase in sodium-sodium distances. A comparison between the conventional sodium distribution model in Prussian White and the electrostatically preferred arrangement is provided in Figure .