#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007661.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007661
loop_
_publ_author_name
'Schonfeld, B.'
'Huang, J. J.'
'Moss, S. C.'
_publ_section_title
;
 Anisotropic mean-square displacements (MSD) in single crystals
 of 2H- and 3R-MoS2
 Note: 3R polytype
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              404
_journal_page_last               407
_journal_paper_doi               10.1107/S0108768183002645
_journal_volume                  39
_journal_year                    1983
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mo S2'
_chemical_name_mineral           Molybdenite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.163
_cell_length_b                   3.163
_cell_length_c                   18.37
_cell_formula_units_Z            3
_cell_volume                     159.162
_database_code_amcsd             0009789
_exptl_crystal_density_diffrn    5.010
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               9007661
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo 0.00480 0.00480 0.00750 0.00240 0.00000 0.00000
S1 0.00380 0.00380 0.00510 0.00190 0.00000 0.00000
S2 0.00380 0.00380 0.00510 0.00190 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo 0.00000 0.00000 0.00000
S1 0.00000 0.00000 0.25160
S2 0.00000 0.00000 0.41510
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009789
