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[Quan Phung Manh <manhquank9@gmail.com>]

Dear Haiou,
What do you intend to do? If you're looking for the structure of ZrO2, please try other .cif file. This .cif file was used in phase transition of ZrO2-YO1.5 and I think this is not the structure of ZrO2. ZrO2 crystal have FM-3M or P21-C symmetry group, not R3M (I found that) of your .cif file.

Best regards,

2010/1/31 haiou <haiouwyj@gmail.com>

hi, everyone
   I got a .cif file of ZrO2 as following. The atomic coordinates are at the

end of the file. As for ZrO2 there are three atoms, but only two atomic

coordinates are given in this .cif file. Can anybody tell me why? What is the

 coordinates of the third atom?
   Thank you for your kind help!

#---------------------------------------------------------------------------

---
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://cod.ibt.lt/cod/cif/2/2101234.cif $
#---------------------------------------------------------------------------

---
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101234
loop_
_publ_author_name
'Yashima, M.'
'Sasaki, S.'
'Kakihana, M.'
'Yamaguchi, Y.'
'Arashi, H.'
'Yoshimura, M.'
_publ_section_title
;
 Oxygen-induced structural change of the tetragonal phase around the
 tetragonal--cubic phase boundary in ZrO~2~--YO~1.5~ solid solutions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              663
_journal_page_last               672
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'O2 Zr1'
_chemical_formula_sum            'O2 Zr'
_[local]_cod_chemical_formula_sum_orig 'O2 Zr1'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  Fm3m
_symmetry_space_group_name_H-M   '-F 4 2 3'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.14335
_cell_length_b                   5.14335
_cell_length_c                   5.14335
_cell_volume                     51.83
_[local]_cod_data_source_file    oh0040.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr .0 .0 .0
O .25 .25 .25

-- 
PHUNG, Manh Quan
Center for Computational Chemistry
Faculty of Chemistry - College of Science - VNU, Hanoi
Tel: 0439331898 - 01663922302

Samuel Goldwyn  - "I'm willing to admit that I may not always be right, but I am never wrong."