I want to create a data file, including the positions of atoms, bonds, angles, and dihedrals for CH3NH3PbI3 perovskite. Can I do this with VESTA or CrystalMaker?
Thank you for your response. I have no problem with how to build the structure. My problem is how can I export all the structure data (including atoms positions, bonds list, angles, and dihedrals) in one file.