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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/10.1107/97809553602060001012 Chapter 4.3 Multi-block CIF dictionary |
Multi-block CIF dictionary version 1.1.0
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 for the
structure designated "STR_1". Disorder assembly 'M' describes a
methyl group with two alternative configurations '1' and '2':
H11B H11A H13B
. | .
. | .
. | .
C1 --------C2---
/ . \
/ . \
/ . \
H12A H12B H13A
_structure.id STR_1
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 for the
structure designated "STR_I". 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.
Example based on data from:
Li, A. et al. (2021). Dalton Trans. 50, 681-688.
https://doi.org/10.1039/d0dt03269g
_structure.id STR_I
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 keys:_atom_site.label
_atom_site.structure_id
This category contains the following items
