Dear cctbx developers,

I’m Xuanxuan, and I’m using cctbx to develop a crystallography-related algorithm. Recently, I found there is something wrong when I use miller package to generate miller indices for given space group and unit cell parameters. Maybe it’s my mistake, or it’s a bug.

Here are some details. I just use the following code to generate a list of miller indices for a Fd-3m crystal.

ms = miller.build_set(

    crystal_symmetry=crystal.symmetry(

        space_group_symbol='Fd-3m',

        unit_cell=(5.4307,5.4307,5.4307,90.00,90.0,90.00)),

    anomalous_flag=False,

    d_min=0.4)

And I found some reflections are missing, like 220, 311, which should exist according to the reflection conditions listed in this page http://img.chem.ucl.ac.uk/sgp/large/227az2.htm. 

Looking forward to your response.

Thanks,

Xuanxuan