Hello! Thanks for the information concerninge the scaling factors.
Given the way the underlying ellipsoid depiction is generated, it won't be easy. Nonetheless, I do think it should happen but it will take awhile. One thing that would be easy for me to do would be to actually show the ellipsoid axes (as lines). Would this help any if I put it in there?
If I understand it correctly, the ellipsoid axes you mentioned would be invisible if I the ellipsoids are rendered 100% opaque, right? So it for me, personally, it won't help, but probably for others. I was just thinking about the three ellipses that make up each ellipsoid to be shown on the surface. Concerning the CIF file, I was talking about a small molecule CIF. Unfortunately, I don't know about the mmCIF format. The information in my CIF is encoded like this: <snip> _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.27946(5) 0.08326(9) 0.39479(4) 0.0163(3) Uani 1 1 d . . . H1 H 0.2704 0.1083 0.4766 0.034 Uiso 1 1 calc R . . </snip> This is an example for one anisotropic atom and an isotropic one. Later on in the file, from how I understand it, there seems to be the actual ellipsoid information: <snip> _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0181(5) 0.0176(5) 0.0126(5) -0.0010(3) 0.0038(4) -0.0003(4) </snip> Kind regards, Thomas