[Wien] bug in spacegroup.f

[Ronald Cohen]

On Mon, Nov 12, 2012 at 12:32 PM, Ron Cohen <rcohen at ciw.edu> wrote:
> I am getting the following error by cif2struct for a CIF file
> generated by findsym:
>
>  Error - cell parameters are not consistent with space group
>          try another space group or change cell parameters
> wrong Grupa: C2/c
>
> The cell parameters though are not inconsistent with C2/c. They are:
>
> data_findsym-output
>
> _symmetry_space_group_name_H-M "C2/c"
> _symmetry_Int_Tables_number 15
>
> _cell_length_a       2.83215
> _cell_length_b       5.02400
> _cell_length_c       4.90069
> _cell_angle_alpha   90.00000
> _cell_angle_beta   90.00000
> _cell_angle_gamma    90.0
>
> Exchanging b and c doesn't help, nor does changing the 90 degrees for
> beta or gamma. I have looked at spacegroup.f but it is rather opaque
> in PitSym and it is not clear what it is looking for.
>
> Sincerely,
>
> Ron
>
>
> --
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> cohen at gl.ciw.edu



-- 
Ronald Cohen
Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
cohen at gl.ciw.edu