Basic Examples (7) 

Plot unit cells of crystal structures:

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Simulation of Bragg reflections for the crystal zinc. Settings here are for a wavelength λ = 0.5 Å, viewing the h k 3 plane, and resolution d_{{XMLElement[span, {class -> stylebox}, {min}]}} = 0.45 Å:

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First expand the asymmetric unit of salt into a unit cell (the host), then embed a gold atom (the guest) into the resulting cell at two different positions:

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The structure factor of the (1 1 1) reflection of silicon, with the Mo Kα₁ wavelength:

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Distance between planes with Miller indices (1 1 0):

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Get the metric matrix, G, for the crystal quartz:

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Options enable, for instance, the possibility to get the inverse metric, H=G^{{XMLElement[span, {class -> stylebox}, {XMLElement[span, {class -> spacedInfixOperator}, {-}], 1}]}}, and with units:

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Get the permutations of Miller indices after applying all the symmetry operations of to an arbitrary reflection (h k l):

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For a given reflection, for instance (2 0 2), get its symmetry equivalents in the same space group:

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Verify that the reflection is not extinct:

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For any of the equivalent reflections, get the «standard variant»:

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Scope (5) 

Import crystal data from CIF files:

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Plot the asymmetric unit of the imported ferrocene crystal:

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Obtain possible reflection (nodes in reciprocal space) to work with:

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Perform calculations — obtaining structure factors, for instance:

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Calculations relevant to X-ray physics and diffraction:

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Configure the plot graphics or (see also ExpandCrystal):

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First expand the asymmetric unit of ice into a 5 × 4 × 1 super-cell, then embed gold atoms into one of the cavity positions if y-position of the host's crystallographic coordinate system is larger than 2; if not, put in a sodium atom there:

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Get the symmetry operations belonging to a given space group, like P 4₂/n:

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Find the symmetry equivalent positions for a given symmetry setting (point group, space group or crystal):

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If a crystal is given, its atom positions are checked against the reflection conditions. For the general position of R c, these are:

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