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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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            'Ti.992 O2'
_chemical_name_mineral           Rutile
_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
loop_
_symmetry_equiv_pos_as_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_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_
_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