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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008178.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_1008178
loop_
_publ_author_name
'Arnaud, Y'
'Chevreton, M'
_publ_section_title
;
Etude structurale des composes Fe~0.25~ Ti Se₂ et Co~0.25~ Ti Se₂ a
cristaux macles. Surstructures et degre d'ordre des lacunes
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               160
_journal_paper_doi               10.1016/0022-4596(81)90151-1
_journal_volume                  36
_journal_year                    1981
_chemical_formula_analytical     'Co0.25 Ti4 Se8'
_chemical_formula_structural     'Co0.555 Ti4 Se8'
_chemical_formula_sum            'Co0.555 Se8 Ti4'
_chemical_name_systematic        'Cobalt titanium selenide (.6/4/8)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.33
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.301
_cell_length_b                   7.102
_cell_length_c                   11.826
_cell_volume                     1033.1
_cod_original_formula_sum        'Co.555 Se8 Ti4'
_cod_database_code               1008178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-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 Ti0 4 i 0. 0. 0.25 1. 0 d
Ti2 Ti0 4 i 0.5 0. 0.25 1. 0 d
Ti3 Ti0 8 j 0.25 0.25 0.25 1. 0 d
Se1 Se0 4 i 0.1667 0. 0.3777(6) 1. 0 d
Se2 Se0 4 i 0.3333 0. 0.1203(6) 1. 0 d
Se3 Se0 4 i 0.1667 0. 0.8809(6) 1. 0 d
Se4 Se0 4 i 0.3333 0. 0.6190(5) 1. 0 d
Se5 Se0 8 j 0.0833 0.25 0.1188(3) 1. 0 d
Se6 Se0 8 j 0.0833 0.25 0.6188(3) 1. 0 d
Co1 Co0 2 a 0. 0. 0. 0.531(16) 0 d
Co2 Co0 2 d 0. 0.5 0.5 0.579(16) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
Se0 0.000
Co0 0.000
