[Wien] cif2struct error message

[vielmaj at onid.orst.edu]

Thanks for some hints.  I change the cif file to the following below  
and it works not.

-------------------------------------------------------------------------------
#### 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_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

#### End of Crystallographic Information File ####

--------------------------------------------------------------------------------
Quoting Laurence Marks <L-marks at northwestern.edu>:

> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>
> --
> 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
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