#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/16/9001680.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_9001680
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; natural, 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            'Al0.08 Cr0.01 Nb0.01 O2 Ti0.91'
_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                   4.5940
_cell_length_b                   4.5940
_cell_length_c                   2.9586
_cell_formula_units_Z            2
_cell_volume                     62.441
_database_code_amcsd             0001736
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    4.211
_cod_original_formula_sum        'Ti.91 Al.08 Nb.01 Cr.01 O2'
_cod_database_code               9001680
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 0.00720 0.00720 0.00450 -0.00008 0.00000 0.00000
Al 0.00720 0.00720 0.00450 -0.00008 0.00000 0.00000
Nb 0.00720 0.00720 0.00450 -0.00008 0.00000 0.00000
Cr 0.00720 0.00720 0.00450 -0.00008 0.00000 0.00000
O 0.00570 0.00570 0.00440 -0.00211 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 0.91000
Al 0.00000 0.00000 0.00000 0.08000
Nb 0.00000 0.00000 0.00000 0.01000
Cr 0.00000 0.00000 0.00000 0.01000
O 0.30495 0.30495 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001736
