Main Question or Discussion Point
Experimentalists usually provide chemical unit cell information including full symmetry (space group) information of the crystal together with coordinates of independent atoms. But this cannot be directly used by ab initio packages, which requires either primitive cell or unit cell information. My question is how to construct primitive cell information given chemical unit cell information? It seems VESTA can do this job, so a related question is how to set the input file for VESTA based on the chemical unit cell information. Thanks!