This paper analyzes the liquid atomization mechanisms of an N-heptane spray jet emerging from a swirl simplex atomizer using numerical and experimental techniques. In particular, a direct seamless coupled Volume of Fluid and Lagrangian Particle Tracking approach together with adaptive mesh refinement within the Large Eddy Simulation framework offers a suitable way to accurately simulate the complex behavior of spray atomization, spray evolution, and droplet dispersion as a whole while using manageable computational cost. The achieved simulation results are first presented in terms of qualitative properties, characteristics of liquid sheet, air core generation, flow recirculation zones, and vortex patterns. For validation purposes, the numerical results are then compared with detailed experimental data obtained by a two-component Phase Doppler Anemometry technique. The assessment includes especially droplet statistics which strongly determine subsequent possible spray combustion process and related product and species emissions. The overall reported agreement demonstrates the capability of the adopted methodology in predicting and comprehensively investigating the complex phenomena associated with a pressure swirl fuel atomizer. In particular, it is found out that the normalized number-based probability density function of droplet size fits well with a lognormal distribution.