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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/1/53/72/1537280.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_1537280
loop_
_publ_author_name
'du Peloux, C.'
'Secheresse, F.'
'Barboux, P.'
'Laurent, G.'
'Dolbecq, A.'
'Marrot, J.'
_publ_section_title
;
 Octanuclear Oxothiomolybdate (V) Rings: Structure and Ionic Conducting
 Properties
;
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              3026
_journal_page_last               3032
_journal_volume                  10
_journal_year                    2004
_chemical_formula_sum            'H8 Li3 Mo9 O41 S8'
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7749
_cell_length_b                   14.7749
_cell_length_c                   11.189
_cell_volume                     2442.533
_citation_journal_id_ASTM        CEUJED
_cod_data_source_file            duPeloux_CEUJED_2004_1346.cif
_cod_data_source_block           H8Li3Mo9O41S8
_cod_database_code               1537280
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+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
Li2 Li+1 0 0.5 0 0.809 0.0
Mo3 Mo+5 0.5 0.5 -0.03099 0.5 0.0
O8 O-2 0.5 0.5 -0.5 1 0.0
Mo1 Mo+5 0.323391 0.295701 0 1 0.0
O7 O-2 0.42825 0.25426 -0.34779 1 0.0
O4 O-2 0.37656 0.53548 0 1 0.0
Mo2 Mo+5 0.23771 0.465836 0 1 0.0
O9 O-2 0.4435 0.5935 -0.4156 0.25 0.0
H1 H+1 0.4099 0.2488 0.1532 1 0.0
O3 O-2 0.22526 0.58338 -0.10805 1 0.0
O5 O-2 0.5 0.5 -0.186 1 0.0
S1 S+3 0.28895 0.38503 -0.16477 1 0.0
O1 O-2 0.23622 0.22064 0 1 0.0
O2 O-2 0.12681 0.4397 0 1 0.0
O6 O-2 0.09626 0.46242 -0.36033 1 0.0
Li1 Li+1 0 0.5 -0.25 0.691 0.0
