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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/9/00/16/9001681.cif $
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#
# 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_9001681
loop_
_publ_author_name
'Swope, R. J.'
'Smyth, J. R.'
'Larson, A. C.'
_publ_section_title
;
 H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction
 study of H in rutile
 Sample: X-ray; synthetic, T = 300 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              448
_journal_page_last               453
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'O2 Ti0.992'
_chemical_name_mineral           Rutile
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.5922
_cell_length_b                   4.5922
_cell_length_c                   2.9574
_cell_volume                     62.367
_database_code_amcsd             0001737
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    4.233
_cod_original_formula_sum        'Ti.992 O2'
_cod_database_code               9001681
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,y,-z
-x,-y,z
y,x,z
-y,-x,-z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2+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
Ti 0.00682 0.00682 0.00500 -0.00012 0.00000 0.00000
O 0.00540 0.00540 0.00470 -0.00163 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti 0.00000 0.00000 0.00000 0.99200
O 0.30496 0.30496 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 142802