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Many papers use Wyckoff positions and Space Groups to report atom coordinates, making use of the structure's symmetries to save space in the notation (e.g. diamond = Fd-3m, only).

  1. How can I reconstruct the whole lattices given such symbols? More specifically I'm interested in the lattices of table 1 from this arxiv paper.

  2. Where is a good and short source to learn about such reconstructions?

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2 Answers 2

I highly recommend the free Vesta program. You allready found THE International tables, but it is still a nightmare to calculate all positions by hand and put everything in reciprocal space, especially if your bravais lattice basis is made of several atoms. With this free software you specify directly the space group with its symbol, the wyckoff positions are build in. Or you can import almost every cristall structure format. You may make a fancy visualization and export it in several formats. The .xyz format gives you directly cartesian coordinates.

Another software (just for Linux) more popular but with limited features is XCrysten.

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Found lecture with examples at http://chemistry.osu.edu/~woodward/ch754/symmetry.htm. In order to construct the crystals, access to "The International Tables for Crystallography" is essential, what can be found at http://www.scribd.com/Alexcslz/d/25295814-International-Tables-For-Crystallography-A

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protected by Qmechanic Oct 27 '13 at 8:53

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