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#$Date: 2025-10-08 20:22:48 +0300 (Wed, 08 Oct 2025) $
#$Revision: 302839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2000736
loop_
_publ_author_name
'Le Lay, L.'
'Powell, D. R.'
'Willis, T. C.'
_publ_section_title
;
 Structure of Sn~0.854~Mo₆S₈
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1179
_journal_page_last               1182
_journal_paper_doi               10.1107/S0108270191014609
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Mo6 S8 Sn0.854'
_chemical_formula_weight         933.5
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_cell_angle_alpha                89.47(2)
_cell_angle_beta                 89.47(2)
_cell_angle_gamma                89.47(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5100(10)
_cell_length_b                   6.5100(10)
_cell_length_c                   6.5100(10)
_cell_volume                     275.86(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    9.777
_exptl_crystal_density_diffrn    5.619
_exptl_crystal_F_000             422.70
_cod_data_source_file            cr0368.cif
_cod_data_source_block           cr0368a
_cod_database_code               2000736
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -x,-y,-z
5 -z,-x,-y
6 -y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Sn(1) .0 .0 .0 .0318(4) 0.854(2)
Mo(1) .22508(8) .41614(7) .56111(8) .0067(2) 1
S(1) .3791(2) .1262(2) .7443(2) .0095(4) 1
S(2) .2408(2) .2408(2) .2408(2) .0107(3) 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Gra\<zulis, Saulius' 2009-04-21T17:31:11+03:00
;
 The unit cell length and angle were corrected based on the assumption of
 a rhombohedral unit cell.
;
2 'Vaitkus, Antanas' 2025-10-08T20:20:49+03:00
;
 Updated bibliographic information, space group information, added explicit
 space group operations and atom site occupancies after consulting the original
 publication.
;
