#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/83/9008307.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_9008307
loop_
_publ_author_name
'Willgallis, A.'
'Hartl, H.'
_publ_section_title
;(Zr0.33Ti0.67)O2 - ein naturliches zirkonium-titanoxid mit
 alpha-PbO2-struktur Locality: Rakwana, Sri Lanka
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              59
_journal_page_last               66
_journal_volume                  164
_journal_year                    1983
_chemical_compound_source        'Rakwana, Sri Lanka'
_chemical_formula_sum            'O2 Ti0.67 Zr0.33'
_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                   4.706
_cell_length_b                   5.553
_cell_length_c                   5.024
_cell_formula_units_Z            4
_cell_volume                     131.289
_database_code_amcsd             0010854
_exptl_crystal_density_diffrn    4.765
_cod_original_formula_sum        '(Zr.33 Ti.67) O2'
_cod_database_code               9008307
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_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 0.01130 0.01260 0.01270 0.00000 -0.00380 0.00000
Ti 0.01130 0.01260 0.01270 0.00000 -0.00380 0.00000
O 0.01500 0.01100 0.01800 -0.00200 0.00400 0.00400
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr 0.00000 0.18370 0.25000 0.33000
Ti 0.00000 0.18370 0.25000 0.67000
O 0.27290 0.38900 0.42250 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010854
