collect high-quality diffraction data, index the peaks to determine the unit cell, use a structure solution method (like Rietveld refinement) to propose a possible structure based on chemical information, and then refine the model to achieve a good fit with the experimental data.

collect high-quality diffraction data, index the peaks to determine the unit cell, use a structure solution method (like Rietveld refinement) to propose a possible structure based on chemical information, and then refine the model to achieve a good fit with the experimental data.