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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007448.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9007448
loop_
_publ_author_name
'McCullough, J. D.'
'Trueblood, K. N.'
_publ_section_title
;
 The crystal structure of baddeleyite (monoclinic ZrO2)
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              507
_journal_page_last               511
_journal_paper_doi               10.1107/S0365110X59001530
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'O2 Zr'
_chemical_name_mineral           Baddeleyite
_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                 99.25
_cell_angle_gamma                90
_cell_length_a                   5.169
_cell_length_b                   5.232
_cell_length_c                   5.341
_cell_volume                     142.565
_database_code_amcsd             0009231
_exptl_crystal_density_diffrn    5.741
_cod_original_formula_sum        'Zr O2'
_cod_database_code               9007448
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zr 0.27580 0.04040 0.20890 0.01267
O1 0.06900 0.34200 0.34500 0.02533
O2 0.45100 0.75800 0.47900 0.01773
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4955305