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It appears that there is a problem with symmetry in CIF files with 3-fold symmetry and atoms on the sites with fixed coordinates of 1/3 or 2/3. The CIF files encode these with a truncated decimal value, like 0.3333 and 0.6667. The truncation seems to cause problems with the symmetry operators resulting in duplicate atoms close to each other. The problem seems to be that 2/3 - 1/3 = 0.6667 - 0.3333 = 0.3334 which is not 1/3.
What I Did
Try to use CSD ABANUN ... and got a structure with too many atoms
The text was updated successfully, but these errors were encountered:
Description
It appears that there is a problem with symmetry in CIF files with 3-fold symmetry and atoms on the sites with fixed coordinates of 1/3 or 2/3. The CIF files encode these with a truncated decimal value, like 0.3333 and 0.6667. The truncation seems to cause problems with the symmetry operators resulting in duplicate atoms close to each other. The problem seems to be that 2/3 - 1/3 = 0.6667 - 0.3333 = 0.3334 which is not 1/3.
What I Did
Try to use CSD ABANUN ... and got a structure with too many atoms
The text was updated successfully, but these errors were encountered: