If I have a CIF that is P1, is there a (preferably free) code that can map the structure to some user-specified space group? I know that there are ways to do similar things with molecular systems. For instance, ChemCraft has an option to detect the nearest point group and then apply it to the molecule. I'd like to do the same for a crystalline structure given a space group.
While there are undoubtedly other programs that do this, it's fairly easy to do in Avogadro.
- I start with a calculation on hexagonal SiC. As mentioned, it starts as $P_1$:
- Go to Crystallography -> Space Group -> Perceive Space Group
- The unit cell should update, including symmetrization if needed