[Spglib-users] Partial site occupancy supported?

[Keith R. <kr...@gm...>]

Dear list,

I read the contents of the changelog for 1.9.5

         To check overlap of atoms, 'cel_any_overlap' and
         'cel_any_overlap_with_same_type' were implemented. The former
         doesn't check atomic type but the later does. Currently this check
         is done before symmetry search and the later is used for
         it. Therefore overlap of different types of atoms is allowed.

to mean that analysis of a cell containing mixed sites with partial 
occupancy is supported.  But my test - attached - fails in 
"ssm_get_exact_positions"  as this fails to allow for multiple atoms on 
the same site.  Specifically the test at line 108 in cite_symmetry.c 
detects a mismatch.

Have I misunderstood the intention, or is this a bug?

Keith Refson