#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007485.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_9007485
loop_
_publ_author_name
'Smith, D. K.'
'Newkirk, H. W.'
_publ_section_title
;
 The crystal structure of baddeleyite (monoclinic ZrO2)
 and its relation to the polymorphism of ZrO2
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              983
_journal_page_last               991
_journal_volume                  18
_journal_year                    1965
_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                 99.23
_cell_angle_gamma                90
_cell_length_a                   5.145
_cell_length_b                   5.2075
_cell_length_c                   5.3107
_cell_volume                     140.445
_exptl_crystal_density_diffrn    5.828
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8830'
_[local]_cod_chemical_formula_sum_orig 'Zr O2'
_cod_database_code               9007485
loop_
_symmetry_equiv_pos_as_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 0.04110 0.20820 0.00384
O1 0.07030 0.33590 0.34060 0.00401
O2 0.44230 0.75490 0.47890 0.00290
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zr 0.00379 -0.00110 0.00181 -0.00040 0.00216 0.00041
O1 0.01280 0.00330 0.00529 0.00375 -0.00256 -0.00622
O2 0.01333 0.00343 0.00237 0.00174 0.00270 0.00097