How to calculate HKL values without JCPDS card?

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Dalibor Matýsek

I don't know what kind of substance it is, but if the crystal structure and atomic positions have been published (or exists the cif file), then calculating the HKL and d values is an easy matter. It is possible to use, for example the Vesta soft.

w.s.l. Boyer

Your question is known as indexing, which means determining the h,k,l indices for each peak. Search for

indexing XRD pattern

There are free tools which accept a diffractogram or set of peaks as input and you can usually limit the search to what space groups or crystal systems to consider.