We have to analyse our material's crystal data (single crystal XRD). As we have no expertise at hand, we are looking for a firm, lab, organization who could analyse the data for us. If required we can also pay the money for it.
Information such as the bond lengths and the angles can be extracted. You can also extract interactions using the Mercury software. Using the articles you can find more information in this field.
If you have the CIF then you can extract any information from it by using MERCURY or ENCIFER or PLATON software where you will get information regarding bond length, bond angle, hydrogen bonding, void volume and all other supplementary information.Also, if you need to make structure for that material you can use DIAMOND and VIEWERLITE or CRYTSALMAKER for getting better images.
For this purpose, you should visit the ResearchGate sites, the question was repeated several time by research scholars. I have explained the classical method based on Bragg's equation, see whether the answers are suitable for you. Also attached some pdf files. Don't hesitate to ask more, if needed !!