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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
Category ATOM_SITE
Name:'ATOM_SITE'
Parent category:
ATOM
Definition:
Data items in the ATOM_SITE category record details about
the atom sites in a crystal structure, such as the positional
coordinates and atomic displacement parameters.
Examples:
A hypothetical example of a positional disorder description. Disorder
assembly 'M' describes a methyl group with two alternative
configurations '1' and '2':
H11B H11A H13B
. | .
. | .
. | .
C1 --------C2---
/ . \
/ . \
/ . \
H12A H12B H13A
loop_
_atom_site.label
_atom_site.occupancy
_atom_site.disorder_assembly
_atom_site.disorder_group
C1 1 . .
H11A .5 M 1
H12A .5 M 1
H13A .5 M 1
H11B .5 M 2
H12B .5 M 2
H13B .5 M 2
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An example of a compositional disorder description. Disorder assembly
'A' describes a site that is simultaneously occupied by Co and Mn
atoms which are assigned to disorder group '1' and disorder group '2'
respectively.
The example was created based on data from Li et al. (2021).
Dalton Trans., 50, 681-688. https://doi.org/10.1039/d0dt03269g
loop_
_atom_site.label
_atom_site.type_symbol
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.occupancy
_atom_site.disorder_assembly
_atom_site.disorder_group
Cu1 Cu 0.78443(2) 0.88297(4) 0.37825(2) 1 . .
Co1 Co 0.77504(2) 0.66957(4) 0.54249(2) 0.78(3) A 1
Mn1 Mn 0.77504(2) 0.66957(4) 0.54249(2) 0.22(3) A 2
O1 O 0.85532(9) 0.95747(19) 0.28965(9) 1 . .
O2 O 0.84868(9) 0.94662(19) 0.14953(8) 1 . .
# ...
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Category is of type Loop
Category key:_atom_site.label
This category contains the following items
- _atom_site.ADP_type
- _atom_site.attached_hydrogens
- _atom_site.B_equiv_geom_mean
- _atom_site.B_equiv_geom_mean_su
- _atom_site.B_iso_or_equiv
- _atom_site.B_iso_or_equiv_su
- _atom_site.calc_attached_atom
- _atom_site.calc_flag
- _atom_site.Cartn_x
- _atom_site.Cartn_x_su
- _atom_site.Cartn_xyz
- _atom_site.Cartn_xyz_su
- _atom_site.Cartn_y
- _atom_site.Cartn_y_su
- _atom_site.Cartn_z
- _atom_site.Cartn_z_su
- _atom_site.chemical_conn_number
- _atom_site.constraints
- _atom_site.description
- _atom_site.disorder_assembly
- _atom_site.disorder_group
- _atom_site.fract_symmform
- _atom_site.fract_x
- _atom_site.fract_x_su
- _atom_site.fract_xyz
- _atom_site.fract_xyz_su
- _atom_site.fract_y
- _atom_site.fract_y_su
- _atom_site.fract_z
- _atom_site.fract_z_su
- _atom_site.label
- _atom_site.label_component_0
- _atom_site.label_component_1
- _atom_site.label_component_2
- _atom_site.label_component_3
- _atom_site.label_component_4
- _atom_site.label_component_5
- _atom_site.label_component_6
- _atom_site.occupancy
- _atom_site.occupancy_su
- _atom_site.refinement_flags
- _atom_site.refinement_flags_ADP
- _atom_site.refinement_flags_occupancy
- _atom_site.refinement_flags_posn
- _atom_site.restraints
- _atom_site.site_symmetry_multiplicity
- _atom_site.site_symmetry_order
- _atom_site.type_symbol
- _atom_site.U_equiv_geom_mean
- _atom_site.U_equiv_geom_mean_su
- _atom_site.U_iso_or_equiv
- _atom_site.U_iso_or_equiv_su
- _atom_site.Wyckoff_symbol
