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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/52/1535289.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_1535289
loop_
_publ_author_name
'Swinnea, J.S.'
'Steinfink, H.'
'Rendon-Diazmiron, L.E.'
'Gomezdaza, M.'
_publ_section_title
;
 The crystal structure of the 42-A subcell of a layer structure with
 approximate composition Ba4 Nb2 S9
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              367
_journal_page_last               372
_journal_volume                  46
_journal_year                    1983
_chemical_formula_sum            'Ba16.5 Nb9 S42'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.877
_cell_length_b                   6.877
_cell_length_c                   41.84
_cell_volume                     1713.643
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Swinnea_JSSCBI_1983_154.cif
_cod_data_source_block           Ba16.5Nb9S42
_cod_database_code               1535289
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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-2 -0.08892 0.08892 0.00016 0.332 0.0
Nb1 Nb+5 0 0 0.42137 1 0.0
S2 S-2 0.503 -0.503 0.06289 1 0.0
Ba2 Ba+2 0 0 0.07052 1 0.0
Ba1 Ba+2 0 0 0.20057 1 0.0
S1 S-2 0.49723 -0.49723 0.20138 1 0.0
Nb2 Nb+5 0 0 0.5 1 0.0
Ba3 Ba+2 0.04156 -0.04156 0.33119 0.249 0.0
