The crystal structure of a material (the arrangement of atoms within a given type of crystal) can be described in terms of its unit cell. The unit cell is a small box containing one or more atoms arranged in 3-dimensions. The unit cells stacked in three-dimensional space describe the bulk arrangement of atoms of the crystal. The unit cell is represented in terms of its lattice parameters, which are the lengths of the cell edges (a,b and c) and the angles between them (alpha, beta and gamma), while the positions of the atoms inside the unit cell are described by the set of atomic positions (xi , yi , zi) measured from a lattice point. Commonly, atomic positions are represented in terms of fractional coordinates, relative to the unit cell lengths.
The atom positions within the unit cell can be calculated through application of symmetry operations to the asymmetric unit. The asymmetric unit refers to the smallest possible occupation of space within the unit cell. This does not, however imply that the entirety of the asymmetric unit must lie within the boundaries of the unit cell. Symmetric transformations of atom positions are calculated from the space group of the crystal structure, and this is usually a black box operation performed by computer programs. However, manual calculation of the atomic positions within the unit cell can be performed from the asymmetric unit, through the application of the symmetry operators described within the 'International Tables for Crystallography: Volume A.
Simple Cubic Body Centered Cubic Face Centered Cubic
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