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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
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