The recently published method for the structure refinement from three-dimensional precession electron diffraction data using dynamical diffraction theory [Palatinus et al. (2015). Acta Cryst. A71, 235-244] has been applied to a set of experimental data sets from five different samples - Ni2Si, PrVO3, kaolinite, orthopyroxene and mayenite. The data were measured on different instruments and with variable precession angles. For each sample a reliable reference structure was available. A large series of tests revealed that the method provides structure models with an average error in atomic positions typically between 0.01 and 0.02 Å. The obtained structure models are significantly more accurate than models obtained by refinement using kinematical approximation for the calculation of model intensities. The method also allows a reliable determination of site occupancies and determination of absolute structure. Based on the extensive tests, an optimal set of the parameters for the method is proposed.

Center for Nanotechnology Istituto Italiano di Tecnologia Piazza S Silvestro 12 Pisa Italy

Dipartimento di Scienze della Terra e dell'Ambiente Università di Pavia 27100 Pavia Italy

Dipartimento di Scienze della Terra Università di Torino 10125 Torino Italy

Institute of Physics of the AS CR Na Slovance 2 Prague Czech Republic

Laboratoire CRISMAT UMR CNRS 6508 ENSICAEN 6 Bd Maréchal Juin F 14050 Caen CEDEX 4 France

UCCS ENSCL CNRS UMR 8181 59652 Villeneuve d'Ascq France

UMET Université Lille1 CNRS UMR 8207 59655 Villeneuve d'Ascq France

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