#------------------------------------------------------------------------------
#$Date: 2015-10-21 19:35:27 +0300 (Wed, 21 Oct 2015) $
#$Revision: 169424 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/43/4344383.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_4344383
loop_
_publ_author_name
'Kang, D.'
'Ibers, J.A.'
_publ_section_title
;
 Synthesis and characterization of Na2 Ti2 Se8, a new one-dimensional
 solid-state polyselenide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              549
_journal_page_last               551
_journal_volume                  27
_journal_year                    1988
_chemical_formula_sum            'Na2 Se8 Ti2'
_chemical_name_systematic        'Na2 (Ti2 (Se2)3 Se2)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.18
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.841
_cell_length_b                   7.146
_cell_length_c                   12.994
_cell_volume                     1145.125
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Kang_INOCAJ_1988_316.cif
_cod_data_source_block           Na2Se8Ti2
_cod_database_code               4344383
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-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
Se1 Se-1 0.10367 0.13496 -0.04894 1 0.0
Se3 Se-1 0.24845 0.58551 0.24572 1 0.0
Se2 Se-2 0.12245 0.12169 0.22959 1 0.0
Na1 Na+1 -0.46084 0.1695 -0.38265 1 0.0
Se4 Se-1 0.09034 0.57811 0.10048 1 0.0
Na2 Na+1 -0.09676 0.1902 -0.37049 1 0.0
Ti1 Ti+4 0.21875 0.29655 0.12487 1 0.0
Se8 Se-1 0.45636 0.09184 -0.10489 1 0.0
Ti2 Ti+4 0.26953 0.22494 -0.11578 1 0.0
Se7 Se-1 0.26935 -0.01067 0.0352 1 0.0
Se5 Se-2 0.32294 0.01389 0.50111 1 0.0
Se6 Se-1 0.40055 0.18565 0.25775 1 0.0
