[Wien] Minor bug in cif2struct

[L. D. Marks]

Attached, and the bug was confirmed on two systems (HP & Linux); output is

unknown space group name: Ia3d

On Wed, 19 May 2004, Peter Blaha wrote:

>
> > It does not want to recognize Ia3d (#230), e.g. Pyrope.
>
> Could you send me this cif file. (When it was created under Windows, be
> sure that you transfered it in ASCII mode to get proper CR/LF.)
>
>
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
-----------------------------------------------
-------------- next part --------------
data_global
_chemical_name Pyrope
loop_
_publ_author_name
'Gibbs G V'
'Smith J V'
_journal_name_full "American Mineralogist"
_journal_volume 50 
_journal_year 1965
_journal_page_first 2023
_journal_page_last 2039
_publ_section_title
;
 Refinement of the crystal structure of synthetic pyrope
 refinement D, note that temperature factors reported for Si were labelled
 incorrectly in the paper
;
_cell_length_a  11.45900
_cell_length_b  11.45900
_cell_length_c  11.45900
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_symmetry_space_group_name_H-M Ia3d
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al   0.00000   0.00000   0.00000
Mg   0.12500   0.00000   0.25000
Si   0.37500   0.00000   0.25000
O   0.03284   0.05014   0.65330
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al 0.00399 0.00399 0.00399 0.00027 0.00027 0.00027
Mg 0.00679 0.01111 0.01111 0.00000 0.00000 0.00273
Si 0.00373 0.00306 0.00306 0.00000 0.00000 0.00000
O 0.00659 0.00685 0.00519 0.00086 -0.00093 -0.00060