his dataset contains the raw X-Ray diffraction (XRD) data for Fe-alloys samples, which were collected as part of beametime at the P02.2. synchrotron beamline of PETRA III in 2022. PETRA III is a high brilliance 3rd Generation Synchrotron Radiation Source at Deutsches Elektronen-Synchrotron (DESY) research centre in Hamburg, Germany. The data was collected to identify the crystal structure of the samples and the pressure dependence of unit-cell volume. The data were collected by Tetsuya Komabayashi, Emiko Sugimura-Komabayashi, Damien Freitas, Mark Robertson (University of Edinburgh) who retain the original data. These are raw data which support the manuscript Sulfur-bearing hcp iron for Earth’s inner core. The XRD image files (.tiff) can be opened with a software such as Dioptas (https://www.clemensprescher.com/programs/dioptas) and FIT2D (https://www.esrf.fr/computing/scientific/FIT2D/).