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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/05/2300544.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_2300544
loop_
_publ_author_name
'Winterer, M.'
'Delaplane, R.'
'McGreevy, R.'
_publ_section_title
;
 X-ray diffraction, neutron scattering and EXAFS spectroscopy of
 monoclinic zirconia: analysis by Rietveld refinement and reverse Monte
 Carlo simulations
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              434
_journal_page_last               442
_journal_volume                  35
_journal_year                    2002
_chemical_formula_sum            'O2 Zr'
_chemical_name_systematic        'Zr O2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.164
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1487
_cell_length_b                   5.2023
_cell_length_c                   5.3231
_cell_volume                     140.760
_citation_journal_id_ASTM        JACGAR
_cod_data_source_file            Winterer_JACGAR_2002_309.cif
_cod_data_source_block           O2Zr1
_cod_original_cell_volume        140.7599
_cod_original_formula_sum        'O2 Zr1'
_cod_database_code               2300544
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.449 0.7559 0.4792 1 0.0
Zr1 Zr+4 0.2762 0.0397 0.209 1 0.0
O1 O-2 0.0694 0.3315 0.3463 1 0.0
