#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/82/9008213.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_9008213
loop_
_publ_author_name
'Horn, M.'
'Schwerdtfeger, C. F.'
'Meagher, E. P.'
_publ_section_title
;
 Refinement of the structure of anatase at several temperatures
 Sample: T = 25 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              273
_journal_page_last               281
_journal_paper_doi               10.1524/zkri.1972.136.3-4.273
_journal_volume                  136
_journal_year                    1972
_chemical_compound_source        'Lengenbach quarry, Binnatal, Switzerland'
_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_length_a                   3.7842
_cell_length_b                   3.7842
_cell_length_c                   9.5146
_cell_formula_units_Z            4
_cell_volume                     136.251
_database_code_amcsd             0010735
_diffrn_ambient_temperature      298.15
_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               9008213
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti 0.00000 0.00000 0.00000 0.00494
O 0.00000 0.00000 0.20810 0.00776
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 142802
2 AMCSD 0010735
