An atomic configuration of LiNi 0.5 Mn 0.5 O 2 with the layered rock-salt structure was investigated by means of the reverse Monte Carlo simulation using neuron Faber-Ziman type structure factor, reduced pair distribution function and Bragg profile simultaneously. From the obtained atomic-configuration snapshot, it is indicated that a bond length of Ni-O is longer than that of Mn-O and is almost the same as that of Li-O. The tendency reflects the different ionic radii of the cations, and should be one of the reasons for a position exchange between Li and Ni in the layered structure, i.e., a cation mixing. It is also demonstrated that a significant correlation of Ni-Ni can be found around 4 Å. Since the correlation corresponds to the second-nearest distance between the Li and transition-metal layers, the analytical result suggests a partial formation of a Ni-O rock-salt domain which can be considered as inactive for Li diffusion. In order to study distributions of Ni and Mn in the transition-metal layer, we analyzed bond-angle distributions of the transition metals. As a result, it is indicated that Ni-Ni-Ni and Mn-Mn-Mn bond angles have the highest probability at 120°, suggesting a local ordering of the transition metals.