Hi,

does avogadro have support for space groups when displaying crystal

lattices? I’m looking around for code that can properly decode

lattice space groups like:

_symmetry_space_group_name_H-M ‘P -3’

_symmetry_Int_Tables_number 147

*symmetry_cell_setting trigonal*

loop

_symmetry_equiv_pos_as_xyz

’+x,+y,+z’

’-y,+x-y,+z’

’-x+y,-x,+z’

’-x,-y,-z’

’+y,-x+y,-z’

’+x-y,+x,-z’

thanks for any pointers,

best,

wes

On Sunday 02 August 2009 15:28:28 Wesley Smith wrote:

Hi,

does avogadro have support for space groups when displaying crystal

lattices? I’m looking around for code that can properly decode

lattice space groups like:

_symmetry_space_group_name_H-M ‘P -3’

_symmetry_Int_Tables_number 147

*symmetry_cell_setting trigonal*

loop

_symmetry_equiv_pos_as_xyz

’+x,+y,+z’

’-y,+x-y,+z’

’-x+y,-x,+z’

’-x,-y,-z’

’+y,-x+y,-z’

’+x-y,+x,-z’

thanks for any pointers,

best,

wes

That looks a lot like a CIF file to me. You can load up a CIF file (Open Babel

handles that), and use the unit cell or super cell builder. I have been

working with someone on visualizing zeolites that are saved as unique atoms in

a CIF file, and use the supercell builder to expand out, rebond and visualize

larger units.

Is that the kind of thing you were looking for?

That looks a lot like a CIF file to me. You can load up a CIF file

(Open Babel

handles that), and use the unit cell or super cell builder. I have

been

What I would personally like, is a box to set the space group in the

unit cell parameter dialog, but that won’t happen for 1.0.

I think we need some sort of “crystallographic builder” where you can

set the space group and fractional coordinates yourself. It’s a minor

thing that I’ll work on for 1.1.

Cheers,

-Geoff