#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:14:33 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/56/1535663.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_1535663
loop_
_publ_author_name
'Mueller, A.'
'Wittneben, V.'
'Krickemeyer, E.'
'Lemke, M.'
'Boegge, H.'
_publ_section_title
;
 Studies on the Triangular Cluster (Mo3S13)(2-): Electronic Structure
 (Xalpha Calculations, XPS), Crystal Structure of (Ph4As)2(Mo3S13)*2CH3CN
 and a Refinement of the Crystal Structure of (NH4)2(Mo3S13)*H2O
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              175
_journal_page_last               188
_journal_volume                  605
_journal_year                    1991
_chemical_formula_sum            'H10 Mo3 N2 O S13'
_chemical_name_systematic        '(N H4)2 (Mo3 (S2)6 S) (H2 O)'
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.55
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.649
_cell_length_b                   16.444
_cell_length_c                   5.729
_cell_volume                     972.985
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Mueller_ZAACAB_1991_25.cif
_cod_data_source_block           H10Mo3N2O1S13
_cod_original_cell_volume        972.9855
_cod_original_formula_sum        'H10 Mo3 N2 O1 S13'
_cod_database_code               1535663
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
x+1/2,y+1/2,z
x+1/2,-y+1/2,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
S1 S-1 -0.43 0 -0.3741 1 0.0 0
S6 S-1 -0.0593 0.102 -0.3407 1 0.0 0
S4 S-1 0.2309 0 0.1149 1 0.0 0
S8 S-1 -0.3444 0.2105 -0.4091 1 0.0 0
S9 S-2 -0.151 0 0.168 1 0.0 0
O1 O-2 -0.1056 0.3654 -0.058 0.5 0.0 2
Mo1 Mo+4 0 0 0 1 0.0 0
Mo2 Mo+4 -0.2287 0.0828 -0.2121 1 0.0 0
S5 S-1 -0.0139 0.1507 0.017 1 0.0 0
N1 N-3 0.3461 0.1795 0.4103 1 0.0 4
S2 S-1 -0.3391 0 0.3968 1 0.0 0
S3 S-1 0.1893 0 0.4286 1 0.0 0
S7 S-1 -0.3229 0.1821 -0.0404 1 0.0 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047133
