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###############################################################################
# Bronsema, K.D.;de Boer, J.L.;Jellinek, F. (1986)
# Zeitschrift fuer Anorg. und Allgemeine Chemie 540, 15-17
# On the structure of molybdenum diselenide and disulfide
#
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_49801-ICSD
_database_code_ICSD                49801
_audit_creation_date               1987-01-31
_chemical_name_systematic
'Molybdenum disulfide'
_chemical_formula_structural      
'Mo S2'
_chemical_formula_sum              
'Mo1 S2'
_publ_section_title               
'Mo1 S2'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorg. und Allgemeine C' 1986 540 15 17 ZAACAB
loop_
_publ_author_name
Bronsema, K.D.;de Boer, J.L.;Jellinek, F.
_cell_length_a                     3.16021
_cell_length_b                     3.16021
_cell_length_c                     12.294(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       106.3307
_cell_formula_units_Z              2.000
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            0.1207
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x,y,z'
2 'x-y,-y,-z'
3 'x-y,-y,1/2+z'
4 '-y,x-y,1/2-z'
5 '-y,x-y,z'
6 'x,x-y,1/2-z'
7 'x,x-y,z'
8 'x-y,x,-z'
9 'x-y,x,1/2+z'
10 'y,x,-z'
11 'y,x,1/2+z'
12 'x,y,1/2-z'
13 '-x,-y,-z'
14 '-x+y,y,z'
15 '-x+y,y,1/2-z'
16 'y,-x+y,1/2+z'
17 'y,-x+y,-z'
18 '-x,-x+y,1/2+z'
19 '-x,-x+y,-z'
20 '-x+y,-x,z'
21 '-x+y,-x,1/2-z'
22 '-y,-x,z'
23 '-y,-x,1/2-z'
24 '-x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+     4.
S2-     -2.
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_B_iso_or_equiv
_atom_site_occupancy
Mo1 Mo4+ 2 c 0.3333 0.6667 0.25 0. 1.
S1 S2- 4 f 0.3333 0.6667 0.621(3) 0. 1.
#End of data_49801-ICSD
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