#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010942.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_1010942
_chemical_name_systematic          'Titanium oxide'
_chemical_name_mineral             'Anatase'
_chemical_formula_structural       'Ti O2'
_chemical_formula_sum              'O2 Ti'
_publ_section_title
;
Zur Kristallstruktur von Anastas und Rutil. (II. Teil. Die
Anastasstruktur).
;
_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'
_[local]_cod_cif_authors_sg_H-M  'I 41/a m d S'
loop_
_publ_author_name                  'Parker, R L'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    59
_journal_year                      1924
_journal_page_first                1
_journal_page_last                 54
_cell_length_a                     3.73
_cell_length_b                     3.73
_cell_length_c                     9.37
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       130.4
_cell_formula_units_Z              4
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,1/2+y,1/4-z'
  '-x,1/2-y,1/4-z'
  '-x,y,z'
  'x,-y,z'
  '-x,1/2+y,1/4-z'
  'x,1/2-y,1/4-z'
  'y,x,-z'
  '-y,-x,-z'
  'y,1/2+x,1/4+z'
  '-y,1/2-x,1/4+z'
  '-y,x,-z'
  'y,-x,-z'
  '-y,1/2+x,1/4+z'
  'y,1/2-x,1/4+z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,y,3/4-z'
  '1/2-x,-y,3/4-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,y,3/4-z'
  '1/2+x,-y,3/4-z'
  '1/2+y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,x,3/4+z'
  '1/2-y,-x,3/4+z'
  '1/2-y,1/2+x,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,x,3/4+z'
  '1/2+y,-x,3/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ti1   Ti4+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 e 0. 0. 0.2 1.  0 d
_cod_database_code 1010942