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Index

Modulated and composite structures dictionary (msCIF) version 1.0.1

Category ATOM_SITE_U_FOURIER

Name:
'_atom_site_U_Fourier_[]'

Definition:

   Data items in the ATOM_SITE_U_FOURIER category record details
   about the Fourier components describing the modulation of the
   atomic thermal parameters in a modulated structure.

Example:

Example 1 - extracted from Meyer, Paciorek, Schenk, Chapuis & Depmeier [Acta Cryst. (1994), B50, 333-343]. 
 
     loop_
         _atom_site_U_Fourier_id
         _atom_site_U_Fourier_atom_site_label
         _atom_site_U_Fourier_tens_elem
         _atom_site_U_Fourier_wave_vector_seq_id
              Mn_U11_2  Mn  U11  2
              Mn_U22_2  Mn  U22  2
              Mn_U33_2  Mn  U33  2
              Mn_U12_2  Mn  U12  2
              Mn_U13_2  Mn  U13  2
              Mn_U23_2  Mn  U23  2
              Cl1_U11_2 Cl1 U11  2
              Cl1_U22_2 Cl1 U22  2
              Cl1_U33_2 Cl1 U33  2
              Cl1_U12_2 Cl1 U12  2
              Cl1_U13_2 Cl1 U13  2
              Cl1_U23_2 Cl1 U23  2

     # - - - - data truncated for brevity - - - -


Type: null

Category: category_overview


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.