Stian Ramsnes

I believe we have an incomplete implementation of the reflection conditions in the package. What technically happens with for instance space group `R-3` and reflection `{-4, -4, 4}` is that...

I do not know how check them programatically, but chapter «1.6.4. Tables of reflection conditions and possible space groups» in the 2016 edition of [*International Tables for Crystallography, volume A*](https://it.iucr.org/Ac/contents/)...

I have now [made some changes](https://github.com/Stianpr20/MaXrd/commit/aa2a8700c08d6fdb69b09fbf058fb9b3a4e508d0) in the function `SystematicAbsentQ` so that it can take reflection conditions for atoms in special positions into account. I am in the process of...

The [latest commit](https://github.com/Stianpr20/MaXrd/commit/bcb107db1d48d1ddb77cd813edc71835dbaf2068) updates `$SpaceGroups` with reflection conditions for all the «main entires» as well as the alternative entries listed in the _International Tables_. Thus, all «crystals» will now be...

Yes, I get the same output. Perhaps you want to use: ```Mathematica MergeSymmetryEquivalentReflections[group, validReflections, "ToStandardSetting" -> False] ``` to disable the automatic conversion to other symmetry equivalent reflections (`ToStandardSetting`). Then...

Yes, it is probably due to the way `$CrystalData` is defined: ```Mathematica $CrystalData := $CrystalData = Import[ FileNameJoin[{$MaXrdPath, "UserData", "CrystalData.m"}], "Package"]; ``` I think it may be more orderly to...

Currently, no tools for working with powder data explicitly exist.

I would suspect that any differences in the produced atom positions would come from using either `SymmetryEquivalentPositions` or `ExpandCrystal`, but I cannot find any differences when comparing the output of...