[Cod-bugs] meaning of 'At' and 'Ow" in zeolite structure

Saulius Gražulis grazulis at ibt.lt
Tue Aug 10 10:22:03 EEST 2021

On 2021-08-10 01:17, Fabio Ramos Dias de Andrade wrote:
> I have a question regarding chemical composition of zeolites in CIF files.
Regarding the 'Ow' designator which you mention in your Subject – this
is most probably a water molecule. It is definitely a water molecule if
the CIF specifies '_atom_site_type_symbol' as 'O' and has
'_atom_site_attached_hydrogens' specified as 2.

An example of a structure with such markup can be found here:



Dr. Saulius Gražulis
Vilnius University, Life Science Center, Institute of Biotechnology
Saulėtekio al. 7, LT-10257 Vilnius, Lietuva (Lithuania)
phone (office): (+370-5)-2234353, mobile: (+370-684)-49802, (+370-614)-36366

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