Hi Amrita Pathak , a structure solution from powder diffraction data is possible, in general not as straight forward as from single crystal data.

For a powder the first, often most difficult step is to obtain lattice parameters, which requires up to roughly 20 well resolved Bragg peaks for low symmetry structures. Then the intensities have to be estimated a space group be assigned (usually several possible ones) a structure solution be attempted and the structure refined/completed with a Rietveld refinement.

A good book on this is Dinnebier & Billinge "Powder diffraction", RSC Publishing. Software you might have to look for is for example: n-Trevor, DIVCOL24, Bruker: Topas, CrystalImpact: Endevour.

Rietveld refinement programs are Fullprof, GSAS-II, Maus, Topas, Jana

Do a search for "powder diffraction crystal structure solution" to find good reviews on the topic.

All single crystal diffractometer software that I am aware of will get you at least to the point of lattice parameters, usually space group, some companies include crystal structure solution and refinement software like SHELXS, Olex, EXPO2004 etc etc.

An excellent review and introduction to the topic is Uri Shmueli "Theories and Techniques of Crystal Structure Determination" Oxford University Press

R. B. Neder thank you so much for the valuable suggestion. I'll try out these and come back if I'm stuck somewhere.

Thank you for the excellent clarifications by R. B. Neder . I would like to add a bit.

The process of solving a structure from powder data is difficult. The question does not specify what kind of material we are talking about. In general, you should definitely start by determining the parameters of the unit cell.

Then you can estimate which space groups are possible for the diffraction data (more precisely, based on the diffraction groups).

You should know the composition or some fragments of your new compound. You should simply calculate that what you get is what you expect. In other words, the volume of the unit cell is sufficient for the compound. How to do it? For the expected chemical formula, you can calculate the molar mass. Now you can calculate the density (dcalc) for various Z (0.5, 1, 2, 3, 4, 6, etc. according to the symmetry that you are expecting) for your unit cell volume, which you previously determined from the experimental data. The realistic density of organic compounds without heavy atoms is in the range of about 1.2 to 1.4 g/cm3, depending on the composition.

The structure solution:

a) One way to do this is to try to solve "ab initio" (starting from zero) from datameasurements using various programs such as FOX https://doi.org/10.1107/S0021889802015236 or Endeavour (Crystal Impact) https://doi.org/10.1107/S0021889899006615 ... there can be also other software. You can define rigid bodies to aid in this process.

b) Another approach is to search databases for very similar structures (isostructural compounds), such as exchange of types of atoms. This is more appropriate for inorganic compounds, although it is sometimes possible for organic compounds.

c) The last way that I know is to do computer modeling and optimization (you need someone who knows how to do this) and then see if the model fits the diffraction data.

Armand Budzianowski Thank you so much for the valuable suggestion.