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We present a theoretical justification for a method of extracting ofsupplementary information for the phase retrieval procedure taken fromdiffraction of fs-pulses from X-ray Free Electron Laser facilities. Theapproach is based on numerical simulation of the dynamics of the electrondensity in the crystal composed of different atoms in the unit cell, namely abi-atomic crystal containing heavy and light atoms. It is shown that evaluationof diffraction intensities measured by means of different values of XFEL pulseparameters enables to find absolute values of structure factors for both typesof atoms and their relative phase. The accuracy of structural information isdiscussed in terms of fluctuations of the evaluated atomic scattering factors.Our approach could be important for improvement of phase retrieval methods withrespect to a more efficient determination of atomic positions within the unitcell of macromolecules.

Structural information extracted from the diffraction of XFEL fs-pulses in a crystal