questions on a planar rigid with a special position

caleb

I have a structure with a planar rigid (x 0.5 z) including a special position (0 0.5 0.5). Is it possible to define these special characters for the rigid?

Thanks in advance.

alancoelho

If the rigid body places an atom on a special position then the program will generate the required number of atoms within the unit cell automatically. To check what has been generated then:

- place 'num_posns 0' after a site
- use 'append_fractional' at the str level

Note; the program also checks whether parameters are refined to not in determining special positions; for example, the following is not a special position:

site O x @ 0 y @ 0 z @ 0 occ O 1 beq 1