From a1e10d94ff4b1ce31c7cdf5ded0af26dab0e7ce4 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 25 Jun 2026 09:40:19 +0800 Subject: [PATCH 1/2] Add structure IDs to ATOM_SITE example Updated descriptions for examples to include structure identifiers. --- cif_core_multiblock.dic | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/cif_core_multiblock.dic b/cif_core_multiblock.dic index 0e08c75..8db6f46 100644 --- a/cif_core_multiblock.dic +++ b/cif_core_multiblock.dic @@ -1569,6 +1569,7 @@ save_ATOM_SITE _description_example.case _description_example.detail ; + _structure.id STR_1 loop_ _atom_site.label _atom_site.occupancy @@ -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 . | . @@ -1598,6 +1599,7 @@ save_ATOM_SITE H12A H12B H13A ; ; + _structure.id STR_I loop_ _atom_site.label _atom_site.type_symbol @@ -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: From f12b8f643b3ec00ce1bcd6d62398cd89769f6c60 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 25 Jun 2026 10:13:23 +0800 Subject: [PATCH 2/2] Fix layout --- cif_core_multiblock.dic | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cif_core_multiblock.dic b/cif_core_multiblock.dic index 8db6f46..f79d9be 100644 --- a/cif_core_multiblock.dic +++ b/cif_core_multiblock.dic @@ -1585,7 +1585,7 @@ save_ATOM_SITE ; ; A hypothetical example of a positional disorder description for the - structure designated "STR_1". Disorder assembly 'M' describes a + structure designated "STR_1". Disorder assembly 'M' describes a methyl group with two alternative configurations '1' and '2': H11B H11A H13B @@ -1618,8 +1618,8 @@ save_ATOM_SITE ; ; 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 + 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.