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#$Date: 2015-07-11 17:21:04 +0300 (Sat, 11 Jul 2015) $
#$Revision: 145240 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/61/2106148.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_2106148
loop_
_publ_author_name
'Guillevic, J.'
'Bars, O.'
'Grandjean, D.'
_publ_section_title
;
 Etude structurale de combinaisons sulfurees et seleniees du molybdene V.
 Structures cristallines de phases MX Mo3 S4 (M Ni, Co, Fe)
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1338
_journal_page_last               1342
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Fe3.96 Mo18 S24'
_chemical_name_systematic        '(Fe Mo3 S4)3.25'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.563
_cell_length_b                   9.563
_cell_length_c                   10.273
_cell_volume                     813.610
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Guillevic_ACBCAR_1976_107.cif
_cod_data_source_block           Fe3.96Mo18S24
_cod_original_cell_volume        813.6099
_cod_database_code               2106148
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
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
Fe1 Fe 0.7193 0.4627 0.3333 0.17 0.0
S2 S 0.9631 0.6857 0.4111 1 0.0
S1 S 0 0 0.20527 1 0.0
Mo1 Mo 0.8296 0.8465 0.3907 1 0.0
Fe2 Fe 0.597 0.4951 0.441 0.05 0.0
