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#$Date: 2017-07-12 14:37:22 +0200 (Wed 12 de Jul de 2017) $
#$Revision: 198674 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/43/4344385.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_4344385
loop_
_publ_author_name
'Liao, J.-H.'
'Li, J.'
'Kanatzidis, M.G.'
_publ_section_title
;
 Anion-anion interactions involving the (Mo3 Se13)2cluster. Synthesis and
 characterization of (Me4 N)2 Mo3 Se13, K2 Mo3 Se12.5 O0.5, and K6 Mo6
 Se27 (H2 O)6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2658
_journal_page_last               2670
_journal_volume                  34
_journal_year                    1995
_chemical_formula_sum            'C8 H24 Mo3 N2 Se13'
_chemical_name_systematic        '((C H3)4 N)2 ((Se2)3 Se (Mo Se2)3)'
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   11.578
_cell_length_b                   11.578
_cell_length_c                   6.11
_cell_volume                     709.315
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Liao_INOCAJ_1995_1774.cif
_cod_data_source_block           C8H24Mo3N2Se13
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_cell_volume        709.3147
_cod_database_code               4344385
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
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
_atom_site_attached_hydrogens
Se1 Se-2 0 0 0.827 1 0.0 0
Se2 Se-1 -0.2596 0 0.562 1 0.0 0
Se3 Se-1 -0.1719 0 0.2265 1 0.0 0
Se4 Se-1 0 0.3585 0.423 1 0.0 0
Se5 Se-1 0 0.3057 0.79 1 0.0 0
Mo1 Mo+4 0 0.1388 0.5262 1 0.0 0
N1 N-3 0.3333 0.6667 0.014 1 0.0 0
C1 C-2 0.3333 0.6667 0.74 1 0.0 3
C2 C-2 0.208 0.657 0.055 1 0.0 3
