_atom_site

Data items in this category record details about the atom sites in a crystal structure, such as the positional coordinates and atomic displacement parameters. Please see the IUCr page for further details.

_atom_site.label

This is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.

_atom_site.type_symbol

A code to identify the atom specie(s) occupying this site.

_atom_site.fract

Atom-site coordinates as fractions of the _cell_length values.

_atom_site.occupancy

The fraction of the atom type present at this site.

_atom_site.ADP_type

Code for type of atomic displacement parameters used for the site. Currently only Biso (isotropic B) is supported.

_atom_site.B_iso_or_equiv

Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, in angstroms squared.

_atom_site.site_symmetry_multiplicity

optional parameter

The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site. It is equal to the multiplicity given for this Wyckoff site in International Tables for Crystallography Vol. A (2002).

_atom_site.Wyckoff_symbol

optional parameter

The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography Vol. A.