[Wien] cif2struct error message

[Laurence Marks]

The CIF dictionary in Wien2k is an old, official (and somewhat strict)
version. I suggest editing the " ' " which look odd to me, maybe also
check with standard CIF validation software.

On Fri, Apr 1, 2011 at 11:08 AM,  <vielmaj at onid.orst.edu> wrote:
> I have a problem trying to convert a cif file to a struct file.  Here is the
> contents of my cif file.
>
> --------------------------------------------------------------------------------
> #### CIF created by Crystallographica 2 ####
>
> data_BismuthFerrateIII
>
> _audit_creation_method                    'Crystallographica 2'
> _cell_angle_alpha                         59.99
> _cell_angle_beta                          59.99
> _cell_angle_gamma                         59.99
> _cell_formula_units_Z                     2
> _cell_length_a                            5.5
> _cell_length_b                            5.5
> _cell_length_c                            5.5
> _cell_volume                              117.618
> _cgraph_comments                         'First principles study of the
> multiferroics Bi Fe O3. Bi2
>     Fe Cr O6. and Bi Cr O3: Structure. polarization. and
>     magnetic ordering temperature
> '
> _cgraph_title                            'Bismuth Ferrate(III)'
> _chemical_formula_sum                    'Bi (Fe O3)'
> _symmetry_space_group_name_H-M           'R 3 c'
> _symmetry_space_group_name_Hall          ' P 3* -2n'
>
> loop_
>        _symmetry_equiv_pos_as_xyz
>        'x, y, z'
>        'z, x, y'
>        'y, z, x'
>        'y+1/2, x+1/2, z+1/2'
>        'x+1/2, z+1/2, y+1/2'
>        'z+1/2, y+1/2, x+1/2'
>
> loop_
>        _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_thermal_displace_type
>        _atom_site_occupancy
>        Bi1 Bi3+ 0 0 0 0 Uiso 1
>        Fe1 Fe3+ 0.228 0.228 0.228 0 Uiso 1
>        O1 O2- 0.542 0.942 0.368 0 Uiso 1
>
> _eof
>
> #### End of Crystallographic Information File ####
>
> --------------------------------------------------------------------------------
>
> When I run cif2struct BiFeO3.cif I get the following errors
>
>  ciftbx warning: BiFeO3R.cif data_BismuthFerrateIII line:     14
>  Quoted string not closed
>  ciftbx error: BiFeO3R.cif data_BismuthFerrateIII line:     15
>  Illegal tag/value construction
>
>
> I should note that I was able to convert this cif file for a VASP input, so
> I know the cif file works.
>
> Jason
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Györgi