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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004741.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_9004741
loop_
_publ_author_name
'Yakovenchuk, V. N.'
'Pakhomovsky, Y. A.'
'Men'shikov, Y. P.'
'Ivanyuk, G. Y.'
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;
 Chlorbartonite, K6Fe24S26(Cl,S), a new mineral species from a hydrothermal
 vein in the Khibina Massif, Kola Peninsula, Russia: Description and
 crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              503
_journal_page_last               511
_journal_paper_doi               10.2113/gscanmin.41.2.503
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Khibina Massif, Kola Peninsula, Russia'
_chemical_formula_sum            'Cl Fe24 K6 S26'
_chemical_name_mineral           Chlorbartonite
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.3810
_cell_length_b                   10.3810
_cell_length_c                   20.614
_cell_formula_units_Z            2
_cell_volume                     2221.471
_database_code_amcsd             0005834
_exptl_crystal_density_diffrn    3.654
_cod_original_formula_sum        'K6 Fe24 S26 Cl'
_cod_database_code               9004741
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1 0.29581 0.00000 0.00000 0.02330
K2 0.00000 0.00000 0.15318 0.02350
Fe1 0.13076 0.36801 0.18394 0.01590
Fe2 0.36856 0.36856 0.06625 0.01610
S1 0.22763 0.22763 0.11387 0.01600
S2 0.00000 0.24716 0.25142 0.01580
S3 0.24677 0.50000 0.00000 0.01570
S4 0.00000 0.50000 0.12252 0.01580
S5 0.00000 0.00000 0.37261 0.01610
Cl 0.00000 0.00000 0.00000 0.02170
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005834
