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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/2/31/07/2310708.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_2310708
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           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.752
_cell_length_b                   14.534
_cell_length_c                   3.453
_cell_volume                     589.785
_citation_journal_id_ASTM        ACACEQ
_cod_data_source_file            Albe_ACACEQ_2003_1776.cif
_cod_data_source_block           Se1Ti2
_cod_original_cell_volume        589.7847
_cod_original_formula_sum        'Se1 Ti2'
_cod_database_code               2310708
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
x-1/2,-y-1/2,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
Se3 Se 0.6858 0.3498 0 1 0.0
Ti5 Ti 0.8129 0.206 0 1 0.0
Ti2 Ti 0.0908 0.2602 0 1 0.0
Se1 Se 0.4334 0.2058 0 1 0.0
Ti1 Ti 0.145 0.0203 0 1 0.0
Ti3 Ti 0.5879 0.0765 0 1 0.0
Ti4 Ti 0.4711 0.3909 0 1 0.0
Se2 Se 0.2482 0.4133 0 1 0.0
Ti6 Ti 0.8844 0.4256 0 1 0.0
