Modulated Structures CIF Dictionary version 1.0

_atom_site_displace_Fourier_atom_site_label

Name

Category: atom_site_displace_Fourier

Data type: char

Must appear in a looped list containing '_atom_site_displace_Fourier_id'
Must match a value of '_atom_site_label'

Definition

    	
   Modulation parameters are usually looped in separate lists.
   Modulated parameters are the atomic positions (displacive
   modulation), the atomic occupation (occupational modulation)
   and/or the atomic anisotropic (or isotropic) displacement
   parameters (referred to as modulation of thermal parameters since
   the term 'displacement parameters' is ambiguous in this context).
   _atom_site_displace_Fourier_atom_site_label is the code that
   identifies an atom or rigid group in a loop where the Fourier
   components of its displacive modulation are being listed. In
   the case of a rigid group this list would only include the
   translational part of its displacive modulation. The rotational
   part (if any) would appear in a separate list (see
   _atom_site_rot_Fourier_atom_site_label). This code must match
   the _atom_site_label of the associated coordinate list and
   conform to the rules described in _atom_site_label.