#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000810.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_9000810
loop_
_publ_author_name
'Evans, H. T.'
'Clark, J. R.'
_publ_section_title
;
 The crystal structure of bartonite, a potassium iron sulfide, and its
 relationship to pentlandite and djerfisherite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              376
_journal_page_last               384
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'Fe6.789 K1.893 S8.975'
_chemical_name_mineral           Bartonite
_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                   10.424
_cell_length_b                   10.424
_cell_length_c                   20.626
_cell_formula_units_Z            6
_cell_volume                     2241.217
_database_code_amcsd             0000824
_exptl_crystal_density_diffrn    3.294
_cod_original_cell_volume        2241.216
_cod_original_formula_sum        'K1.893 Fe6.789 S8.975'
_cod_database_code               9000810
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_occupancy
K1 0.29960 0.00000 0.00000 0.92000
K2 0.00000 0.00000 0.15390 1.00000
Fe1 0.12990 0.36870 0.18410 0.84100
Fe2 0.36880 0.36880 0.06590 0.86400
S1 0.23070 0.23070 0.11590 1.00000
S2 0.00000 0.24950 0.25100 1.00000
S3 0.25060 0.50000 0.00000 1.00000
S4 0.00000 0.50000 0.12370 1.00000
S5 0.00000 0.00000 0.37260 1.00000
S6 0.00000 0.00000 0.00000 0.92500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000824
