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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/28/1532894.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_1532894
loop_
_publ_author_name
'Mironov, Yu.V.'
'Yarovoi, S.S.'
'Solodovnikov, S.F.'
'Fedorov, V.E.'
_publ_section_title
;
 Coordinated bifluoride ions in the first thiofluoride molybdenum
 triangular cluster complex: synthesis and crystal structure of K5 (Mo3 S4
 F7 (F H F)2) * 2(H2 O)
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              195
_journal_page_last               199
_journal_volume                  656
_journal_year                    2003
_chemical_formula_sum            'F11 H6 K5 Mo3 O2 S4'
_chemical_name_systematic
'K5 (S (S3) (Mo F3) (Mo F2 (F H F))2) (H2 O)2'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.106
_cell_length_b                   8.782
_cell_length_c                   14.3358
_cell_volume                     1901.800
_citation_journal_id_ASTM        JMOSB4
_cod_data_source_file            Mironov_JMOSB4_2003_847.cif
_cod_data_source_block           H6F11K5Mo3O2S4
_cod_original_cell_volume        1901.8
_cod_original_formula_sum        'H6 F11 K5 Mo3 O2 S4'
_cod_database_code               1532894
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
F3 F-1 0.1978 0.1614 0.5672 1 0.0
K3 K+1 0.2716 0.5905 0.1566 1 0.0
F2 F-1 0.0866 0.1757 0.0628 1 0.0
Mo2 Mo+4 0.09123 0.22435 0.48838 1 0.0
K1 K+1 0 0.3924 0.1601 1 0.0
F6 F-1 0.1828 0.3487 0.2486 1 0.0
S2 S-2 0 0.3606 0.3925 1 0.0
Mo1 Mo+4 0 -0.04935 0.48343 1 0.0
K2 K+1 0.8336 0.6329 0.4479 1 0.0
S1 S-2 0 0.1262 0.6057 1 0.0
O1 O-2 0.1123 0.6719 0.2638 1 0.0
F5 F-1 0.1969 0.3337 0.4149 1 0.0
S3 S-2 0.1119 0.0276 0.3858 1 0.0
F4 F-1 0.1103 0.4159 0.5699 1 0.0
F1 F-1 0 0.7453 0.4085 1 0.0
H1 H+1 0.185 0.35 0.327 1 0.0
