Core dictionary (coreCIF) version 2.3.1

_atom_site_label

Definition:

   The _atom_site_label is a unique identifier for a particular site
   in the crystal. This code is made up of a sequence of up to seven
   components, _atom_site_label_component_0 to *_6, which may be
   specified as separate data items. Component 0 usually matches one
   of the specified _atom_type_symbol codes. This is not mandatory
   if an _atom_site_type_symbol item is included in the atom-site
   list. The _atom_site_type_symbol always takes precedence over
   an _atom_site_label in the identification of the atom type. The
   label components 1 to 6 are optional, and normally only
   components 0 and 1 are used. Note that components 0 and 1 are
   concatenated, while all other components, if specified, are
   separated by an underscore. Underscores are
   only used if higher-order components exist. If an intermediate
   component is not used, it may be omitted provided the underscore
   separators are inserted. For example, the label 'C233__ggg' is
   acceptable and represents the components C, 233, '' and ggg.
   Different labels may have a different number of components.

Appears in list as essential element of loop structure
May match subsidiary data name(s)
_atom_site_aniso_label
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4

Type: char

Category: atom_site