#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/36/9013697.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_9013697
loop_
_publ_author_name
'Yang, H.'
'Pinch, W. W.'
'Downs, R. T.'
_publ_section_title
;Crystal structure of argentopyrite, AgFe2S3, and its relationship with
 cubanite Locality: Joachimstal, Bohemia, Czech Republic, type sample
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1727
_journal_page_last               1730
_journal_paper_doi               10.2138/am.2009.3324
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source
'Joachimstal, Bohemia, Czech Republic, type sample'
_chemical_formula_sum            'Ag Fe2 S3'
_chemical_name_mineral           Argentopyrite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.2420
_cell_length_a                   6.6902
_cell_length_b                   11.4497
_cell_length_c                   6.4525
_cell_volume                     494.262
_database_code_amcsd             0004994
_exptl_crystal_density_diffrn    4.243
_cod_database_code               9013697
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag 0.03130 0.03510 0.03450 -0.00340 0.00030 -0.00400
Fe1 0.01460 0.01420 0.01860 -0.00080 0.00040 -0.00190
Fe2 0.01310 0.01480 0.01840 -0.00060 -0.00100 -0.00050
S1 0.01540 0.01980 0.02610 -0.00450 0.00180 -0.00410
S2 0.01470 0.01900 0.01840 0.00150 0.00150 0.00230
S3 0.01800 0.01560 0.01860 -0.00140 0.00090 -0.00390
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ag 0.33197 0.16461 0.38491 0.03360
Fe1 0.83066 0.32887 0.37493 0.01580
Fe2 0.32872 0.49989 0.37518 0.01540
S1 0.14775 0.34665 0.27103 0.02040
S2 0.64979 0.48920 0.26747 0.01740
S3 0.68393 0.17049 0.23119 0.01740
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004994
