Index

Modulated and composite structures dictionary (msCIF) version 1.0.1

_atom_site_displace_Fourier_atom_site_label

Definition:

   Modulation parameters are usually looped in separate lists.
   Modulated parameters are the atom 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 in which
   the Fourier components of its displacive modulation are 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.

Appears in list containing _atom_site_displace_Fourier_id

Must match data name_atom_site_label

Type: char

Category: atom_site_displace_Fourier