Modulated Structures CIF Dictionary version 1.0

_atom_site_occ_special_func_crenel_

Names

Category: atom_site_occ_special_func

Data type: numb (with optional s.u. in parentheses)

Must appear in a looped list containing '_atom_site_occ_special_func_atom_site_label'
Enumeration default: 0.0

Definition

    	
    _atom_site_occ_special_func_crenel_ items are the adjustable 
    parameters of a crenel function. 
    
    An occupational crenel function along the internal space is 
    defined as follows:

             p(x4)=1   if x4 belongs to the interval [c-w/2,c+w/2]
             p(x4)=0   if x4 is outside the interval [c-w/2,c+w/2] 

    where x4 is the internal coordinate, c the center of the 
    function in internal space and w its width. Its usage is 
    restricted to one-dimensional modulated structures. For more 
    details see for example the manual of JANA2000 
    (Petricek & Dusek, 2000).