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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001679.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_9001679
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: neutron; natural, T = 24 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              448
_journal_page_last               453
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum
'Al0.011 Cr0.012 Fe0.008 H0.108 Nb0.011 O2 Ti0.96'
_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                   4.587
_cell_length_b                   4.587
_cell_length_c                   2.954
_cell_volume                     62.154
_diffrn_ambient_temperature      24
_[local]_cod_chemical_formula_sum_orig
'Ti.96 Nb.011 Cr.012 Al.011 Fe.008 O2 H.108'
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
_atom_site_U_iso_or_equiv
Ti 0.00000 0.00000 0.00000 0.96000 ?
Nb 0.00000 0.00000 0.00000 0.01100 ?
Cr 0.00000 0.00000 0.00000 0.01200 ?
Al 0.00000 0.00000 0.00000 0.01100 ?
Fe 0.00000 0.00000 0.00000 0.00800 ?
O 0.30450 0.30450 0.00000 1.00000 ?
H 0.42000 0.50000 0.00000 0.02700 0.45000
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 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000
Nb 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000
Cr 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000
Al 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000
Fe 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000
O 0.00280 0.00280 0.00300 -0.00150 0.00000 0.00000
_cod_database_code 9001679