#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat, 01 Nov 2025) $
#$Revision: 303136 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/59/9015929.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_9015929
loop_
_publ_author_name
'Howard, C. J.'
'Sabine, T. M.'
'Dickson, F.'
_publ_section_title
;
 Structural and thermal parameters for rutile and anatase
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              462
_journal_page_last               468
_journal_paper_doi               10.1107/S010876819100335X
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_space_group_IT_number           141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7845
_cell_length_b                   3.7845
_cell_length_c                   9.5143
_cell_volume                     136.268
_database_code_amcsd             0019093
_exptl_crystal_density_diffrn    3.894
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9015929
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,1/2-x,1/4+z
1/2-y,-x,3/4+z
1/2+y,1/2+x,1/2-z
+y,+x,-z
1/2+y,1/2-x,1/2-z
+y,-x,-z
-y,1/2+x,1/4+z
1/2-y,+x,3/4+z
1/2+x,1/2-y,1/2+z
+x,-y,+z
1/2-x,y,3/4-z
-x,1/2+y,1/4-z
1/2+x,y,3/4-z
+x,1/2+y,1/4-z
1/2-x,1/2-y,1/2+z
-x,-y,+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
1/2+y,-x,3/4+z
+y,1/2-x,1/4+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
-x,1/2-y,1/4-z
1/2-x,-y,3/4-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 0.00520 0.00000 0.00000 0.00520 0.00000 0.00700
O 0.01170 0.00000 0.00000 0.00270 0.00000 0.00720
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti 0.00000 0.00000 0.00000
O 0.00000 0.00000 0.20806
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019093
2 ROD 2100010
3 ROD 2100016
4 ROD 2100027
5 ROD 2100031
6 ROD 2100032
7 ROD 2100035
8 ROD 2100036
