Modulated Structures CIF Dictionary version 1.0

_atom_site_U_Fourier_param_[]

Name

Category: category_overview

Data type: null

Examples:

     loop_
         _atom_site_U_Fourier_param_id
         _atom_site_U_Fourier_param_modulus
         _atom_site_U_Fourier_param_phase
              Mn_U11_2  0.003(3)  0.0
              Mn_U22_2  0.0       0.0
              Mn_U33_2  0.017(2)  0.0
              Mn_U12_2  0.0       0.0
              Mn_U13_2  0.00(2)   0.5
              Mn_U23_2  0.0       0.0
              Cl1_U11_2 0.003(3)  0.5
              Cl1_U22_2 0.005(3)  0.0
              Cl1_U33_2 0.020(3)  0.0
              Cl1_U12_2 0.008(3)  0.0
              Cl1_U13_2 0.02(2)   0.75
              Cl1_U23_2 0.03(3)   0.25
     # - - - - data truncated for brevity - - - -

Example 1 - extracted from Meyer, Paciorek, Schenk, Chapuis & Depmeier [(1994). Acta Cryst. B50, 333-343.] The meaning of _atom_site_U_Fourier_param_id is given in the example of the ATOM_SITE_U_FOURIER category.

Definition

    	
   Data items in the ATOM_SITE_U_FOURIER category record details
   about the coefficients of the Fourier series used to describe the
   modulation of the atomic thermal parameters in a modulated 
   structure. The Fourier components are defined in the category 
   ATOM_SITE_U_FOURIER and are listed separately.