fix: fix Structure loading with close-duplicate atom

stevenhua0320 · stevenhua0320 · commit dc1b007a5e30 · 2026-03-08T17:54:04.000-04:00
diff --git a/news/fix-close-duplicate-atom.rst b/news/fix-close-duplicate-atom.rst
@@ -0,0 +1,23 @@
+**Added:**
+
+* <news item>
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* Fix Structure instance not loading property with close-duplicated atom
+
+**Security:**
+
+* <news item>
diff --git a/src/diffpy/structure/parsers/p_cif.py b/src/diffpy/structure/parsers/p_cif.py
@@ -623,7 +623,7 @@ def _parse_space_group_symop_operation_xyz(self, block):
             or block.get("_symmetry_space_group_name_H-M", "")
         )
         self.cif_sgname = sg_nameHall or sg_nameHM or None
-        sgid = block.get("_space_group_IT_number", "") or block.get("_symmetry_Int_Tables_number", "") or sg_nameHM
+        sgid = sg_nameHM or block.get("_space_group_IT_number", "") or block.get("_symmetry_Int_Tables_number", "")
         self.spacegroup = None
         # try to reuse existing space group from symmetry operations
         if symop_list:

Original file line number	Diff line number	Diff line change
`@@ -623,7 +623,7 @@ def _parse_space_group_symop_operation_xyz(self, block):`
`623`	`623`	`or block.get("_symmetry_space_group_name_H-M", "")`
`624`	`624`	`)`
`625`	`625`	`self.cif_sgname = sg_nameHall or sg_nameHM or None`
`626`		`- sgid = block.get("_space_group_IT_number", "") or block.get("_symmetry_Int_Tables_number", "") or sg_nameHM`
	`626`	`+ sgid = sg_nameHM or block.get("_space_group_IT_number", "") or block.get("_symmetry_Int_Tables_number", "")`
`627`	`627`	`self.spacegroup = None`
`628`	`628`	`# try to reuse existing space group from symmetry operations`
`629`	`629`	`if symop_list:`