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#$Date: 2015-09-19 00:15:15 +0300 (Sat, 19 Sep 2015) $
#$Revision: 157951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/07/2310710.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310710
loop_
_publ_author_name
'Weirich, T.E.'
'Winterer, M.'
'Seifried, S.'
'Mayer, J.'
_publ_section_title
;
 Structure of nanocrystalline anatase solved and refined from electron
 powder data
;
_journal_name_full               'Acta Crystallographica A (39,1983-)'
_journal_page_first              308
_journal_page_last               315
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'O2 Ti'
_chemical_name_systematic        'Ti O2'
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.872
_cell_length_b                   3.872
_cell_length_c                   9.616
_cell_volume                     144.167
_citation_journal_id_ASTM        ACACEQ
_cod_data_source_file            Weirich_ACACEQ_2002_136.cif
_cod_data_source_block           O2Ti1
_cod_original_cell_volume        144.1668
_cod_chemical_formula_sum_orig   'O2 Ti1'
_cod_database_code               2310710
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/4,x+3/4,z+1/4
-x+1/2,-y,z+1/2
y+1/4,-x+1/4,z+3/4
x,-y,-z
y+1/4,x+3/4,-z+1/4
-x+1/2,y,-z+1/2
-y+1/4,-x+1/4,-z+3/4
-x,-y,-z
y-1/4,-x-3/4,-z-1/4
x-1/2,y,-z-1/2
-y-1/4,x-1/4,-z-3/4
-x,y,z
-y-1/4,-x-3/4,z-1/4
x-1/2,-y,z-1/2
y-1/4,x-1/4,z-3/4
x+1/2,y+1/2,z+1/2
-y+3/4,x+5/4,z+3/4
-x+1,-y+1/2,z+1
y+3/4,-x+3/4,z+5/4
x+1/2,-y+1/2,-z+1/2
y+3/4,x+5/4,-z+3/4
-x+1,y+1/2,-z+1
-y+3/4,-x+3/4,-z+5/4
-x+1/2,-y+1/2,-z+1/2
y+1/4,-x-1/4,-z+1/4
x,y+1/2,-z
-y+1/4,x+1/4,-z-1/4
-x+1/2,y+1/2,z+1/2
-y+1/4,-x-1/4,z+1/4
x,-y+1/2,z
y+1/4,x+1/4,z-1/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ti1 Ti+4 0.5 0.75 0.375 1 0.0
O1 O-2 0.5 0.75 0.1618 1 0.0