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#$Date: 2015-10-09 18:36:52 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162423 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/51/1535193.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_1535193
loop_
_publ_author_name
'Stoll, P.'
'Naether, C.'
'Bensch, W.'
_publ_section_title
;
 Syntheses and crystal structures of a new niobium polysulfide K6 Nb4 S22
 and two new dimorphic tantalum polysulfides K6 Ta4 S22
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              2489
_journal_page_last               2494
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'K6 Nb4 S22'
_chemical_name_systematic        'K6 (Nb4 S22)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.853
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.634
_cell_length_b                   7.8448
_cell_length_c                   12.1505
_cell_volume                     3335.817
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Stoll_ZAACAB_2002_795.cif
_cod_data_source_block           K6Nb4S22
_cod_database_code               1535193
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
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
S3 S-1 0.54982 0.80504 0.57603 1 0.0
K2 K+1 0.70874 0.84479 0.25686 1 0.0
Nb1 Nb+5 0.582157 0.70162 0.42593 1 0.0
S8 S-1 0.63206 0.95262 0.5515 1 0.0
Nb2 Nb+5 0.677458 0.71506 0.58202 1 0.0
K1 K+1 0.46674 0.68604 0.40888 1 0.0
S6 S-1 0.61909 0.54216 0.59589 1 0.0
S11 S-1 0.73444 0.63633 0.50179 1 0.0
S5 S-1 0.64007 0.64023 0.35393 1 0.0
S10 S-2 0.70289 0.7364 0.76203 1 0.0
S1 S-2 0.54487 0.48752 0.35072 1 0.0
S9 S-1 0.68358 0.9929 0.49795 1 0.0
S4 S-1 0.60546 0.82922 0.26877 1 0.0
K3 K+1 0.61691 1.2244 0.3287 1 0.0
S2 S-1 0.53828 0.94267 0.42699 1 0.0
S7 S-1 0.66425 0.4057 0.55409 1 0.0
