While LaTeX packages TikZ and PStricks (see previous post) extensively support 2D, the 3D support is somewhat limited: z-coordinate (depth) is not accounted for in certain cases, so the the newer object declaration or higher layer “covers” older object or lower layer.
Possible solution is using Asymptote package. It comes with additional bonuses like inlining code into TeX code, export into various image formats and even embedding PRC graphics within PDF files. Just what one needs for imaging the crystal structure! :-)
One day I faced the following problem: to fit the diffraction pattern knowing initial lattice parameters and crystal system, however, exact space group was unknown.
Last evening had a nice chat with a friend of mine from the Materials Science Department. At a certain point we came to a discussion about the crystal structure and ways to represent it. As my counterpart was pointing out that it’s enough to give chemical composition and a space group to define the crystal structure, he stated that Strukturbericht notation is superfluous and useless.
We had a long and interesting discussion, which I omit here. However, we came to an agreement that at least in the following phrase, using the Strukturbericht notation is good, as it gives the shortest and clearest explanation of what is going on:
“Ni2MnAl exhibits structural transitions between the L21↔ B2 ↔ A2 phases at 990 K and 1220 K, respectively.”