These are supplementary computational data to the linked publication, which is included as a PDF. The data include input and output files of density functional theory (DFT) calculations of the electronic band strcture of (C3N6H7)ZnCl3(C3N6H6) File extensions: .abi - Input file for the Abinit DFT software package. .xml - PAW atomic dataset, used as additional input for DFT calculations. .nc - NetCDF file containing the electronic band structure. .m - MATLAB script for plotting of the electronic band structure. .abi, .xml, and .m files can be viewed in a standard text editor. Data within the .nc file can be extracted using NetCDF (v. 4, www.unidata.ucar.edu/software/netcdf). The DFT calculation can be replicated using the .abi and .xml files and the Abinit software package (v. 10, www.abinit.org). The electronic band structure can be visualized using the included MATLAB script (v. 2025b, www.mathworks.com/products/matlab.html).