#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/00/1530026.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_1530026
loop_
_publ_author_name
'Grey, I.E.'
'Braunshausen, G.'
'Li, C.'
'Madsen, I.C.'
_publ_section_title
;
 Ti O2-II. Ambient pressure and structure refinement
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              743
_journal_page_last               753
_journal_volume                  23
_journal_year                    1988
_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                   4.5318
_cell_length_b                   5.5019
_cell_length_c                   4.9063
_cell_volume                     122.331
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Grey_MRBUAC_1988_1712.cif
_cod_data_source_block           O2Ti1
_cod_original_cell_volume        122.3313
_cod_original_formula_sum        'O2 Ti1'
_cod_database_code               1530026
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
Ti1 Ti+4 0 0.1704 0.25 1 0.0
O1 O-2 0.2716 0.3814 0.4142 1 0.0
