Fix oxidation labels and add newer HMS field

[jadball]

No description provided.

[jadball]

Bump, @jonwright happy to merge this in?

[jonwright]

Sorry - I don't remember looking at it? The CI is red and I don't know why - was it a broken dependency?
I didn't write this xfab code and I don't read regex language, so with that context in mind:

• The first one looks like it is removing whitespace. Could also be "".join(symbol.split()) but the regex is probably the same.

• I guess the second one is looking for a string that matches something in atomlib.formfactor.keys(). This sounds like:

def xfab_atom_site_type_symbol( name, keys = tuple( xfab.atomlist.formfactor.keys()) ):
   """ Find the matching atom in our data table """
   if name in keys: # Allows us to add ionic form factors to atomlib without changing this code.
        return name
   if name[:2] in keys: 
        if len( name )>2 : logging.warning( "Replacing " + name, + " with " + name[:2] )
        return name[:2]
   if name[0] in keys:
        if len( name )>1 : logging.warning( "Replacing " + name, + " with " + name[0] )
        return name[0]
   raise Exception( name + " is not a known atomtype for xfab")

In theory, we could also fix this by adding the ionic form factors to atomlib. There are some recent data tabulated here: https://doi.org/10.1107/S2053273323010550 . Probably just means reformatting the tables from that paper, but I haven't checked if it is using the same gaussian expansion as the one in xfab.