#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008178.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
_chemical_name_systematic          'Cobalt titanium selenide (.6/4/8)'
_chemical_formula_structural       'Co0.555 Ti4 Se8'
_chemical_formula_analytical       'Co0.25 Ti4 Se8'
_chemical_formula_sum              'Co.555 Se8 Ti4'
_publ_section_title
;
Etude structurale des composes Fe~0.25~ Ti Se~2~ et Co~0.25~ Ti Se~2~ a
cristaux macles. Surstructures et degre d'ordre des lacunes
;
loop_
_publ_author_name
  'Arnaud, Y'
  'Chevreton, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    36
_journal_year                      1981
_journal_page_first                151
_journal_page_last                 160
_cell_length_a                     12.301
_cell_length_b                     7.102
_cell_length_c                     11.826
_cell_angle_alpha                  90
_cell_angle_beta                   90.33
_cell_angle_gamma                  90
_cell_volume                       1033.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Ti0    0.000
  Se0    0.000
  Co0    0.000
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