#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/34/9013453.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_9013453
loop_
_publ_author_name
'Mitchell, R. H.'
'Ross, K. C.'
'Potter, E. G.'
_publ_section_title
;Crystal structures of CsFe2S3 and RbFe2S3: Synthetic analogs of rasvumite
 KFe2S3 Locality: synthetic
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1867
_journal_page_last               1872
_journal_paper_doi               10.1016/j.jssc.2004.01.007
_journal_volume                  177
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_structural     KFe2S3
_chemical_formula_sum            'Fe2 K S3'
_chemical_name_mineral           Rasvumite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.0415
_cell_length_b                   11.0298
_cell_formula_units_Z            4
_cell_length_c                   5.41771
_cell_volume                     540.286
_database_code_amcsd             0014044
_exptl_crystal_density_diffrn    3.036
_cod_original_formula_sum        'K Fe2 S3'
_cod_database_code               9013453
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.50000 0.17440 0.25000 0.02001
Fe 0.34880 0.50000 0.00000 0.00494
S1 0.50000 0.61590 0.25000 0.00785
S2 0.21550 0.38520 0.25000 0.00785
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014044
