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Model of a crystal and deriving the expected diffraction image In single-crystal X-ray crystallography, the diffraction image is due to scattering of electrons in a crystalline sample. A convenient way of describing the electron density is to first specify crystal symmetry and mean atomic positions (coordinates), and then to describe in more or less detail ...


Possibly Avogadro may deserve a test complementary to the suggestions by @andselisk, too. Similar as @andselisk, I accessed the 25 degC *.cif data set about Pyrope by Meagher1975 at AMCSD. Already the very first automatic display of the data was the one about an unit cell depicted below: The program may be of interest for you since it allows to save this ...


CIF contains coordinates for the atoms in asymmetric unit only (what Ivan called "the independent part" in the comments), plus the set of symmetry operation to fill the remaining space with those atoms. What you want to do is to open CIF in any viewer supporting that format, make sure the unit cell is packed, e.g. the symmetry operations are applied along ...

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