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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004093.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_1004093
loop_
_publ_author_name
'Wignacourt, J P'
'Drache, M'
'Swinnea, J S'
'Steinfink, H'
'Lorriaux-Rubbens, A'
'Wallart, F'
_publ_section_title
;
Crystal structure and Raman Scattering Investigation of Anhydrous
(NH₄)₂(Mo₂(S₂)₆)
;
_journal_coden_ASTM              CJSPEM
_journal_issue                   2
_journal_name_full               'Canadian Journal of Appl. Spectrosc.'
_journal_page_first              49
_journal_page_last               54
_journal_volume                  37
_journal_year                    1992
_chemical_formula_structural     '(N H4)2 (Mo2 (S2)6)'
_chemical_formula_sum            'H8 Mo2 N2 S12'
_chemical_name_systematic        'Ammonium hexaperthiodimolybdate(V)'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   19.469(4)
_cell_length_b                   12.530(4)
_cell_length_c                   12.070(4)
_cell_volume                     2944.4
_exptl_crystal_density_meas      2.1
_refine_ls_R_factor_all          0.058
_cod_database_code               1004093
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 4 c 0.2474(2) 0.1872(2) 0.3078 1. 0 d
Mo2 Mo5+ 4 c 0.2443(1) 0.1876(3) 0.5421(2) 1. 0 d
S1 S1- 4 c 0.3007(3) 0.3199(6) 0.4201(7) 1. 0 d
S2 S1- 4 c 0.3464(4) 0.1727(7) 0.4342(9) 1. 0 d
S3 S1- 4 c 0.1454(3) 0.2005(6) 0.4275(7) 1. 0 d
S4 S1- 4 c 0.1912(4) 0.0550(7) 0.4181(8) 1. 0 d
S5 S1- 4 c 0.3345(4) 0.2032(7) 0.1645(7) 1. 0 d
S6 S1- 4 c 0.314(4) 0.0500(7) 0.2063(7) 1. 0 d
S7 S1- 4 c 0.1890(4) 0.3266(7) 0.2047(7) 1. 0 d
S8 S1- 4 c 0.1651(4) 0.1756(8) 0.1539(9) 1. 0 d
S9 S1- 4 c 0.3017(4) 0.2880(6) 0.6909(8) 1. 0 d
S10 S1- 4 c 0.2111(4) 0.3492(6) 0.6394(8) 1. 0 d
S11 S1- 4 c 0.2761(4) 0.0287(7) 0.6484(8) 1. 0 d
S12 S1- 4 c 0.1832(4) 0.0904(7) 0.6894(8) 1. 0 d
Mo3 Mo5+ 2 b 0. 0.5 0.3832(3) 1. 0 d
Mo4 Mo5+ 2 b 0. 0.5 0.1504(3) 1. 0 d
S13 S1- 4 c -0.0704(4) 0.3866(7) 0.2704(7) 1. 0 d
S14 S1- 4 c 0.0308(4) 0.3500(7) 0.2593(8) 1. 0 d
S15 S1- 4 c -0.0459(4) 0.3882(7) 0.0014(8) 1. 0 d
S16 S1- 4 c 0.1069(4) 0.4857(7) 0.0450(7) 1. 0 d
S17 S1- 4 c 0.0115(4) 0.3652(7) 0.5320(7) 1. 0 d
S18 S1- 4 c 0.1006(4) 0.4396(7) 0.4846(8) 1. 0 d
N1 N3- 4 c 0.2608(13) 0.1655(17) 0.9205(19) 1. 4 d
N2 N3- 2 b 0. 0.5 0.7607(17) 1. 4 d
N3 N3- 4 c 0.4571(12) 0.3719(18) 0.5800(21) 0.5 4 d
N4 N3- 4 c 0.5994(21) 0.2061(23) 0.1529(18) 0.5 4 d
N5 N3- 4 c 0.2807(15) 0.4130(18) 0.9854(19) 0.5 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
S1- -1.000
N3- -3.000
H1+ 1.000
