International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by J. R. Hester and B. McMahon

International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011

Chapter 4.2 Core dictionary (coreCIF)


Index

Core dictionary version 3.3.0

_function.AtomType

Name:
_function.AtomType

Definition:

   
    The function
              r  =  AtomType( s )

    returns an atom type symbol (element name) from the atom site label.

Type: Word

Evaluation method:

    Function AtomType( s :[Single, Word])  {  # atom label

       m = Len(s)
       f = ""
       if (m > 0) f += Upper(s[0])
       If (m > 1 and s[1] not in '0123456789') f += Lower(s[1])
       If (m > 2 and s[2]     in '+-'        ) f += s[2]
       If (m > 3 and s[3]     in '+-'        ) f += s[3]

                AtomType =  f
    }

Category:
function








































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