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#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/08/9010851.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_9010851
loop_
_publ_author_name
'Troitzsch, U.'
'Christy, A. G.'
'Ellis, D. J.'
_publ_section_title
;
 The crystal structure of disordered (Zr,Ti)O2 solid solution
 Sample: XTi = 0.548
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              504
_journal_page_last               514
_journal_paper_doi               10.1007/s00269-005-0027-0
_journal_volume                  32
_journal_year                    2005
_chemical_formula_sum            'O2 Ti0.548 Zr0.452'
_chemical_name_mineral           Srilankite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7762
_cell_length_b                   5.5010
_cell_length_c                   5.0253
_cell_formula_units_Z            4
_cell_volume                     132.034
_database_code_amcsd             0008986
_exptl_crystal_density_diffrn    5.004
_cod_original_formula_sum        '(Zr.452 Ti.548) O2'
_cod_database_code               9010851
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-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_occupancy
ZrM 0.00000 0.19470 0.25000 0.45200
TiM 0.00000 0.19470 0.25000 0.54800
O 0.26800 0.40100 0.42900 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008986
