InternationalReciprocal spaceTables for Crystallography Volume B Edited by U. Shmueli © International Union of Crystallography 2010 |
International Tables for Crystallography (2010). Vol. B, ch. 1.4, p. 117
## Section 1.4.3.2. Preparation of the structure-factor tables U. Shmueli
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The lists of the coordinates of the general equivalent positions, presented in *IT* A (1983), as well as in earlier editions of the *Tables*, are sufficient for the expansion of the summations in (1.4.2.19) and (1.4.2.20) and the simplification of the resulting expressions can be performed using straightforward algebra and trigonometry (see, *e.g.*, *IT* I, 1952). As mentioned above, the preparation of the present structure-factor tables has been automated and its stages can be summarized as follows:

All the stages outlined above were carried out with suitably designed computer programs, written in numerically and symbolically oriented languages. A brief summary of the underlying algorithms is presented in Appendix A1.4.1. The computer-adapted space-group symbols used in these computations are described in Section A1.4.2.2 and presented in Table A1.4.2.1.

### References

*International Tables for Crystallography*(1983). Vol. A,

*Space-Group Symmetry*, edited by Th. Hahn. Dordrecht: Reidel.

*International Tables for X-ray Crystallography*(1952). Vol. I,

*Symmetry Groups*, edited by N. F. M. Henry & K. Lonsdale. Birmingham: Kynoch Press.

Shmueli, U. (1984).

*Space-group algorithms. I. The space group and its symmetry elements. Acta Cryst.*A

**40**, 559–567.