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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/07/2310709.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_2310709
loop_
_publ_author_name
'Albe, K.'
'Weirich, T. E.'
_publ_section_title
;
 Structure and stability of α- and β-Ti₂Se. Electron diffraction
 versus density-functional theory calculations
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              18
_journal_page_last               21
_journal_paper_doi               10.1107/S0108767302018275
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Se Ti2'
_chemical_name_systematic        'Ti2 Se'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.923
_cell_length_b                   3.455
_cell_length_c                   9.517
_cell_volume                     589.330
_citation_journal_id_ASTM        ACACEQ
_cod_data_source_file            Albe_ACACEQ_2003_1777.cif
_cod_data_source_block           Se1Ti2
_cod_original_cell_volume        589.3304
_cod_original_formula_sum        'Se1 Ti2'
_cod_database_code               2310709
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
Ti4 Ti 0.3923 0.75 0.3504 1 0.0
Ti3 Ti 0.1472 0.75 0.0828 1 0.0
Se1 Se 0.2389 0.25 0.9687 1 0.0
Se3 Se 0.1276 0.25 0.2811 1 0.0
Ti6 Ti 0.5128 0.25 0.3882 1 0.0
Se2 Se 0.4227 0.25 0.1625 1 0.0
Ti1 Ti 0.2291 0.75 0.75491 1 0.0
Ti5 Ti 0.0304 0.75 0.3865 1 0.0
Ti2 Ti 0.3403 0.75 0.039 1 0.0
