LNCl is a material with partial occupancies and constructing a 2x2x2 supercell that can be used in ab initio \simulations necessitates the probing of different possible atom arrangements. Inspired by references and we obtained a model supercell of LNCl by a combination of electrostatic energy minimization and the screening >10,000 atom arrangements. We adopted the supercell with the lowest internal energy as our model LNCl supercell. Our model supercell is slightly distorted from cubic symmetry (Table ) which is likely a consequence of the limited size of our model supercell. Similar distortions from cubic symmetry of an LNCl supercell have been observed in a previous computational investigation (Table ) of LNCl. Overall, good agreement is found between the unit cell parameters measured from Rietveld refinement of X-ray diffraction (XRD) data and our model supercell (Table ). The side lengths of the supercell deviate by at most 2.5% and the supercell volume and density differ by less than 0.6% from experiments (Table ). In LNCl the Li sites are enclosed by tetrahedra composed of nitride and chloride ions. The tetrahedra are composed of either 1 nitride and 3 chlorides (from here on referred to as a Cl3N1) site), 2 nitrides and 2 chlorides (Cl2N2), 3 nitride and 1 chlorides (Cl1N3), 4 chlorides (Cl4) or 4 nitrides (N4). In mixed N/Cl tetrahedra we found that Li was displaced from the center of the tetrahedron towards the nitride ions (Figure ). Figure shows the radial-distribution function (RDF) of the Li-N and Li-Cl distances throughout an ab-initio molecular dynamics (AIMD) simulation. The Li-N peak in Figure appears at shorter radii than the Li-Cl peak suggesting that a shorter Li-N distance is maintained not only in the fully relaxed state at 0 K (Figure ) but also during diffusion between sites throughout the AIMD simulation. Figures and are lithium density maps of our AIMD simulations at 910 K. The density maps show that Li diffuses through the shared edge of two neighboring tetrahedra. The density maps also reveal that the Li-density through sharededges composed of two chloride ions (Cl-Cl edges, red highlighting in Figure ) is lower than through Cl-N and N-N edges. This suggests that diffusion through N-N and Cl-N edges is more favorable than through Cl-Cl edges.