The dataset uploaded here records atomic positions, lattices vectors and Python scripts for tight-binding calculations related to the paper entitled "Modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules." Fig3 and FigA1 contains data for the calculation of the eigenvectors at the K-point. Fig4, Fig5, Fig6, Fig7 and Fig10 contains data for the calculation of the eigenvalues. Fig9 contains data including atomic positions and lattices vectors shown in Fig. 8 for the calculation of the Fermi velocity ratio. All scripts are verified to work with Python 3.10.6 on Windows 11 OS, along with the dataset.