Crystallographic Information Framework

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Index

Core dictionary (coreCIF) version 2.4.5

Category ATOM_SITES

Name:
'_atom_sites_[]'

Definition:

   Data items in the ATOM_SITES category record details about
   the crystallographic cell and cell transformations, which are
   common to all atom sites.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 
 
    _atom_sites_Cartn_transform_axes
          'c along z, astar along x, b along y'

    _atom_sites_Cartn_tran_matrix_11    58.39
    _atom_sites_Cartn_tran_matrix_12     0.00
    _atom_sites_Cartn_tran_matrix_13     0.00
    _atom_sites_Cartn_tran_matrix_21     0.00
    _atom_sites_Cartn_tran_matrix_22    86.70
    _atom_sites_Cartn_tran_matrix_23     0.00
    _atom_sites_Cartn_tran_matrix_31     0.00
    _atom_sites_Cartn_tran_matrix_32     0.00
    _atom_sites_Cartn_tran_matrix_33    46.27


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.