[Wien] cif2struct

[Robert Laskowski]

hi,
it looks like that your cif has wrong list of symmetry operations. 
cif2struct use this list if it exist, otherwise generates the operations.
I have attached the file without this list, it looks better.

  Robert

Dnia czwartek 15 lipiec 2004 13:47, Rebecca Nicholls napisał:
> hello everyone
> 
> I am having trouble using cif2struct on a certain .cif file.  There should be 240
> atoms in the unit cell (fcc c60), but the .struct file only has 36.  (Each c60 has
> been reduced to 9 atoms.)
> 
> I was wondering if anyone has had problems with this before or know of mistakes in 
> the .cif file that can cause this to happen.
> 
> I have attached the offending .cif file!
> 
> best wishes
> 
> Rebecca Nicholls

-- 
----------------------------------------------------
Robert Laskowski             rolask at phys.au.dk
                             +45 89423672 (office)

Institut for Fysik og Astronomi Aarhus Universitet
Ny Munkegade, 8000 Aarhus C, Denmark
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###############################################################################
# Dorset, D.L.;McCourt, M.P. (1994)
# Acta Crystallographica A (39,1983-) 50, 344-351
# Disorder and the molecular packing of C60 buckminsterfullerene:a dire\
#ct electron-crystallographic analysis
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat at ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_74523-ICSD
_database_code_ICSD                74523
_audit_creation_date               1995-10-17
_chemical_name_systematic
'Carbon'
_chemical_formula_structural       
'C60'
_chemical_formula_sum              
'C60'
_publ_section_title                
'C60'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica A (39,1983-)' 1994 50 344 351 ACACEQ
loop_
_publ_author_name
Dorset, D.L.;McCourt, M.P.
_cell_length_a                     14.26(23)
_cell_length_b                     14.26(23)
_cell_length_c                     14.26(23)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       2899.74
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F m -3'
_symmetry_Int_Tables_number        202
_refine_ls_R_factor_all            0.230000
#loop_
#_symmetry_equiv_pos_site_id
#_symmetry_equiv_pos_as_xyz
#  1     'z, x, -y'
#  2     'y, z, -x'
#  3     'x, y, -z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0+     0.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
C1 C0+ 48 h 0.052 0 0.249 6. 1.
C2 C0+ 96 i 0.105 0.085 0.22 6. 1.
C3 C0+ 96 i 0.185 0.052 0.165 6. 1.
#End of data_74523-ICSD