The use of structure factors in the refinement of unit-cell parameters from powder diffraction data

A method is described for the least-squares refinement of lattice constants from powder diffraction data. This method differs from the other analogous methods mainly because it takes into account, for the indexing of the observed peaks, also the structure factors of the reflexions hkl. The refinement is carried out on the weighted observed peaks where the weight w_O depends on (1) an individual standard error which takes into account the peculiarities of the peak, and (2) a parabolic function of the θ_O value. The description of a computer program based on this method is given.