I am using CIF files from ICSD database. In detailed view of the crystal structure file there are two options i.e. Published crystal structure data and Standardised crystal structure data. When we download the CIF file it comes with the published data not the standardised. I saw a difference in atomic x, y, z coordinates between the published and the standardised data (screenshot attached). Moreover in published data some of the values are negative. Can these values be negative? and which data is better between the published and the standardised? The screenshot is of a high quality ICSD data.
The data are "as published" or "transferred into a standard setup" of the space group type. Both are published, and a transformation does not affect the quality of the respective data so that the question which are better cannot be answered. Both can be wrong. Since in both cases the space group differs the coordinates have to be different. This can even happens for the same group since there are many equivalent positions which can be alternatively used. Also shifted out of the unit cell.
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