#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180391 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206075.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_7206075
loop_
_publ_author_name
'Rezaee, Masih'
'Mousavi Khoie, Seyyed Mohammad'
'Liu, Kun Hua'
_publ_section_title
;
 The role of brookite in mechanical activation of anatase-to-rutile
 transformation of nanocrystalline TiO2: An XRD and Raman spectroscopy
 investigation
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5055
_journal_paper_doi               10.1039/c1ce05185g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_structural     'Ti O2'
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_chemical_name_systematic        'Titanium oxide'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_audit_update_record
;
2011-02-06 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7850
_cell_length_b                   3.7850
_cell_length_c                   9.5196
_cell_measurement_temperature    298
_cell_volume                     136.380
_computing_cell_refinement       MAUD
_computing_data_collection       X'Pert
_computing_data_reduction        MAUD
_computing_publication_material  publCIF
_computing_structure_refinement  MAUD
_computing_structure_solution    MAUD
_diffrn_measurement_device_type  'GBC MMA X-ray diffractometer'
_diffrn_radiation_source         'Cu K\a'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_reflns_theta_max         50
_cod_data_source_file            400a_anatase_.txt
_cod_data_source_block           11A
_cod_original_sg_symbol_H-M      'I 41/a m d S'
_cod_database_code               7206075
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_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. 0.21017 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
O2- -2.000
