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#$Date: 2015-10-13 17:53:33 +0200 (Tue, 13 Oct 2015) $
#$Revision: 167350 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/34/43/4344349.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_4344349
loop_
_publ_author_name
'Kim, S.-J.'
'Nanjundaswamy, K.S.'
'Hughbanks, T.'
_publ_section_title
;
 Single-crystal structure of Ta3 S2. Structure and bonding in Ta6 Sn (n=
 1, 3, 4, 5?). Pentagonal-antiprismatic chain compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              159
_journal_page_last               164
_journal_volume                  30
_journal_year                    1991
_chemical_formula_sum            'S2 Ta3'
_chemical_name_systematic        'Ta3 S2'
_space_group_IT_number           39
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4783
_cell_length_b                   17.222
_cell_length_c                   5.6051
_cell_volume                     721.888
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Kim_INOCAJ_1991_1769.cif
_cod_data_source_block           S2Ta3
_cod_original_cell_volume        721.8881
_cod_database_code               4344349
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y+1/2,z
x,-y+1/2,z
x,y+1/2,z+1/2
-x,-y+1/2,z+1/2
-x,y+1,z+1/2
x,-y+1,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
Ta4 Ta 0.10455 0.1073 0.9938 1 0.0
Ta2 Ta 0.9942 0.25 0.7448 1 0.0
Ta3 Ta 0.71896 0.16619 0 1 0.0
S2 S 0.5843 0.1154 0.3711 1 0.0
Ta1 Ta 0.6551 0.25 0.4794 1 0.0
S1 S 0.827 0.0398 0.8683 1 0.0
