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Although Rietveld's method of full profile structure refinement of powder data is a much-used tool today, ab initio structure solution from powder data is still not a routine task. One of the reasons for this is that fully overlapped peaks usually cannot be handled by routine structure determination programs. This shortcoming is not present in the Crystal Structure Determination (CSD) package which accepts intensities from powder diagrams as well as single crystal data.

In order to demonstrate the possibilities of the CSD package, powder diagrams of five substances with already known crystal structure were collected and evaluated with the CSD package. The samples were scheelite (CaWO.), pentaerythritol (C (CH~ OH).), sodium sulfite (Na^ SO,), copper sulfate pentanydrate (CuS04. 5H20) and silver germanium phosphide (AggGe.-P,,) and showed problems typical for powder work like preferred orientation ana Heavy …