Crystallographic Information Framework

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Index

Modulated and composite structures dictionary (msCIF) version 1.0.1

Category ATOM_SITE_OCC_FOURIER_PARAM

Name:
'_atom_site_occ_Fourier_param_[]'

Definition:

   Data items in the ATOM_SITE_OCC_FOURIER_PARAM category record
   details about the coefficients of the Fourier series used to
   describe the occupational modulation of the atom sites in a
   modulated structure. The Fourier components are defined in the
   category ATOM_SITE_OCC_FOURIER and are listed separately.

Example:

Example 1 - extracted from Madariaga, G., Z\'u\~niga, F.J., Paciorek, W.A. & Bocanegra, E.H. [Acta Cryst. (1990), B46, 620-628]. 
 
     loop_
         _atom_site_occ_Fourier_param_id
         _atom_site_occ_Fourier_param_modulus
         _atom_site_occ_Fourier_param_phase
              CuBr4_1  0.397(11)    0.392(6)
              NC4_1_1  0.216(42)   -0.047(33)
              NC4_2_1  0.208(48)    0.132(27)


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.