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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/9/00/58/9005835.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_9005835
loop_
_publ_author_name
'Kudoh, Y.'
'Takeda, H.'
'Arashi, H.'
_publ_section_title
;
 In situ determination of crystal structure for high pressure
 phase of ZrO2 using a diamond anvil and single crystal X-ray
 diffraction method
 Sample: P = 51 kbar, post baddeleyite structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              233
_journal_page_last               237
_journal_paper_doi               10.1007/BF00308274
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'O2 Zr'
_chemical_name_mineral           Baddeleyite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.992
_cell_length_b                   5.229
_cell_length_c                   5.046
_cell_volume                     131.717
_database_code_amcsd             0007417
_diffrn_ambient_pressure         5.1e+06
_exptl_crystal_density_diffrn    6.214
_cod_original_formula_sum        'Zr O2'
_cod_database_code               9005835
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
x,y,1/2-z
-x,-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_occupancy
_atom_site_U_iso_or_equiv
Zr 0.27010 0.03310 0.25000 1.00000 0.00621
O1 0.07160 0.37340 0.13370 0.50000 0.00025
O2 0.45700 0.75000 0.50000 1.00000 0.00025
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4955305