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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/04/2310486.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_2310486
loop_
_publ_author_name
'Simons, P.Y.'
'Dachille, F.'
_publ_section_title
;
 The structure of Ti O2 II, a high-pressure phase of Ti O2
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              334
_journal_page_last               336
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'O2 Ti'
_chemical_name_systematic        'Ti O2'
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.515
_cell_length_b                   5.497
_cell_length_c                   4.939
_cell_volume                     122.581
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Simons_ACCRA9_1967_1384.cif
_cod_data_source_block           O2Ti1
_cod_original_cell_volume        122.5808
_cod_original_formula_sum        'O2 Ti1'
_cod_database_code               2310486
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x,y,-z+1/2
-x,-y,-z
x-1/2,y-1/2,-z-1/2
-x-1/2,y-1/2,z
x,-y,z-1/2
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
O1 O-2 0.286 0.376 0.412 1 0.0
Ti1 Ti+4 0 0.171 0.25 1 0.0
