atom_site

pd-neut-cwl pd-neut-tof pd-xray sc-neut-cwl

id

Access	Source
atom_sites['ID'].id	code
_atom_site.id	Edi
_atom_site.label	coreCIF

Unique identifier for the atom site.

type_symbol

Access	Source
atom_sites['ID'].type_symbol	code
_atom_site.type_symbol	Edi
_atom_site.type_symbol	coreCIF

Chemical symbol of the atom at this site.

fract_x

Access	Source
atom_sites['ID'].fract_x	code
_atom_site.fract_x	Edi
_atom_site.fract_x	coreCIF

Fractional x-coordinate of the atom site within the unit cell.

fract_y

Access	Source
atom_sites['ID'].fract_y	code
_atom_site.fract_y	Edi
_atom_site.fract_y	coreCIF

Fractional y-coordinate of the atom site within the unit cell.

fract_z

Access	Source
atom_sites['ID'].fract_z	code
_atom_site.fract_z	Edi
_atom_site.fract_z	coreCIF

Fractional z-coordinate of the atom site within the unit cell.

occupancy

Access	Source
atom_sites['ID'].occupancy	code
_atom_site.occupancy	Edi
_atom_site.occupancy	coreCIF

Occupancy of the atom site, representing the fraction of the site occupied by the atom type.

adp_type

Access	Source
atom_sites['ID'].adp_type	code
_atom_site.adp_type	Edi
_atom_site.ADP_type	coreCIF

Type of atomic displacement parameter (ADP) used (e.g., Biso, Uiso, Uani, Bani). Supported values include Biso, Uiso, Bani, Uani, and beta.

adp_iso

Access	Source
atom_sites['ID'].adp_iso	code
_atom_site.adp_iso	Edi
_atom_site.B_iso_or_equiv	coreCIF

Isotropic atomic displacement parameter (ADP) for the atom site.

multiplicity

Access	Source
atom_sites['ID'].multiplicity	code
_atom_site.multiplicity	Edi
_atom_site.site_symmetry_multiplicity	coreCIF

Site multiplicity derived from the Wyckoff position; None for an untabulated space group.

wyckoff_letter

Access	Source
atom_sites['ID'].wyckoff_letter	code
_atom_site.wyckoff_letter	Edi
_atom_site.Wyckoff_symbol	coreCIF

Wyckoff letter indicating the symmetry of the atom site within the space group.