Hi Fabienne, The problem here is that the space group database Avogadro uses doesn't recognize spacegroup C-1 -- the closest I could find was:
13 -P 2ab P 1 1 2/n x,y,z 1/2-x,1/2-y,z -x,-y,-z 1/2+x,1/2+y,-z Which is what you want, except for the sign of the z component of the 2nd and 4th transforms. I've cc'd this to the OpenBabel mailing list -- maybe Jean Brefort (maintainer of the OpenBabel space group code) or someone else will have an idea for a work-around. Hope this helps, Dave On Mon, Mar 5, 2012 at 12:37 PM, <bes...@irsamc.ups-tlse.fr> wrote: > Hello, > > I want to read the following file .cif. Apparently Avogadro has > problems to read "_symmetry_space_group_name_H-M 'C -1'". I do not > know how to fix the problem. Could you help me? > > Thanks, best regards, > > Fabienne. > > data_global > _chemical_name_mineral 'Pyrophyllite' > loop_ > _publ_author_name > 'Wardle R' > 'Brindley G W' > _journal_name_full 'American Mineralogist' > _journal_volume 57 > _journal_year 1972 > _journal_page_first 732 > _journal_page_last 750 > _publ_section_title > ; > The crystal structures of pyrophyllite, 1Tc, and of its dehydroxylate > ; > _database_code_amcsd 0000285 > _chemical_formula_sum 'Al Si2 O6 H' > _cell_length_a 5.1614 > _cell_length_b 8.9576 > _cell_length_c 9.3511 > _cell_angle_alpha 91.03 > _cell_angle_beta 100.37 > _cell_angle_gamma 89.75 > _cell_volume 425.206 > _exptl_crystal_density_diffrn 2.814 > _symmetry_space_group_name_H-M 'C -1' > loop_ > _space_group_symop_operation_xyz > 'x,y,z' > '1/2+x,1/2+y,z' > '-x,-y,-z' > '1/2-x,1/2-y,-z' > loop_ > _atom_site_label > _atom_site_fract_x > _atom_site_fract_y > _atom_site_fract_z > Al 0.50000 0.16700 0.00000 > Si1 0.74800 0.00000 0.28900 > Si2 0.75900 0.33100 0.28900 > O1 0.67100 0.00400 0.11300 > O2 0.72100 0.31900 0.11300 > O-H 0.22100 0.18600 0.11300 > Ob1 0.05500 0.38700 0.35300 > Ob2 0.72400 0.16700 0.35300 > Ob3 0.55000 0.44800 0.33600 > > > > ----- > Pièces jointes > https://webmail.irsamc.ups-tlse.fr/imp/attachment.php?u=bessac&t=1330969048&f=AMS_DATA.cif > > ------------------------------------------------------------------------------ > Virtualization & Cloud Management Using Capacity Planning > Cloud computing makes use of virtualization - but cloud computing > also focuses on allowing computing to be delivered as a service. > http://www.accelacomm.com/jaw/sfnl/114/51521223/ > _______________________________________________ > Avogadro-Discuss mailing list > avogadro-disc...@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
