EditingCrystalData.htmlTEXTStMl >66 ] CrystalDiffract Online Help

Editing Crystal Data

CrystalDiffract lets you edit a crystal's lattice parameters and its site occupancies. You also have the option of excluding specific sites from the diffraction pattern calculation.


To edit the crystallographic data corresponding to the active diffraction window, select the Edit > Crystal Data command. The Edit Crystal dialog appears.

Lattice Parameters

The lattice parameters are listed in the six boxes at the top of the dialog, and can be edited directly. Please remember to use Angstron units (1 A = 0.1 nm = 1.0E-10 m).

Site Occupancies

The dialog also displays a scrolling list of all atoms in the asymmetric unit. Each list row shows the site label, its occupancy, and its fractional coordinates. Note that you are allowed a maximum of three chemical elements per site - but that the total site occupancy cannot exceed 1.0.

You can also include or exclude specific sites from the diffraction calculation.

To accept changes to a site's data, click the "tick" button. Alternatively, to discard your change, click the "x" button.


Concluding your Editing Session

When you have finished editing the crystal, click the Recalculate button in the bottom right-hand corner of the dialog.

Alternatively, to discard all of your changes, click the Cancel button.


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