Skip to content

Add structure IDs to ATOM_SITE example #60

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
rowlesmr merged 2 commits into from
Jun 25, 2026
Merged

Add structure IDs to ATOM_SITE example #60

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
a1e10d9
Add structure IDs to ATOM_SITE example
rowlesmr Jun 25, 2026
f12b8f6
Fix layout
rowlesmr Jun 25, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
15 changes: 9 additions & 6 deletions cif_core_multiblock.dic
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1569,6 +1569,7 @@ save_ATOM_SITE
_description_example.case
_description_example.detail
;
_structure.id STR_1
loop_
_atom_site.label
_atom_site.occupancy
Expand All @@ -1583,9 +1584,9 @@ save_ATOM_SITE
H13B .5 M 2
;
;
A hypothetical example of a positional disorder description. Disorder
assembly 'M' describes a methyl group with two alternative
configurations '1' and '2':
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
. | .
Expand All @@ -1598,6 +1599,7 @@ save_ATOM_SITE
H12A H12B H13A
;
;
_structure.id STR_I
loop_
_atom_site.label
_atom_site.type_symbol
Expand All @@ -1615,9 +1617,10 @@ save_ATOM_SITE
# ...
;
;
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'
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.

The example was created based on data from:
Expand Down