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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/58/9005834.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_9005834
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 = 39 kbar, post baddeleyite structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              233
_journal_page_last               237
_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                   5.005
_cell_length_b                   5.235
_cell_length_c                   5.051
_cell_volume                     132.342
_diffrn_ambient_pressure         3.9e+06
_exptl_crystal_density_diffrn    6.184
_[local]_cod_chemical_formula_sum_orig 'Zr O2'
_cod_database_code               9005834
_amcsd_database_code             AMCSD#0007355
loop_
_symmetry_equiv_pos_as_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 0.26830 0.03340 0.25000 1.00000 0.00595
O1 0.08220 0.37500 0.12920 0.50000 0.00203
O2 0.45640 0.75000 0.50000 1.00000 0.00063