The dataset relates to the study “The role of shape and interaction directionality in the crystalline phase behaviour of octahedral metal–organic cages,” which introduces a computational framework that combines semi-empirical dimer calculations with coarse-grained modelling to predict how octahedral metal-organic cages crystallise. The dataset contains structural data from the coarse-grained Monte Carlo simulations together with the Python analysis scripts used in the study. Structural data are stored as GSD files, which can be opened in OVITO. All data were generated using open-source software (HOOMD-blue, python) with full details described in the associated manuscript.