#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/02/9010239.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_9010239
loop_
_publ_author_name
'Bindi, L.'
'Evain, M.'
_publ_section_title
;
 Gram-Charlier development of the atomic displacement factors into mineral
 structures: The case of samsonite, Ag4MnSb2S6
 Sample: T = 400 K, refined using Gram-Charlier displacement factors
;
_journal_name_full               'American Mineralogist'
_journal_page_first              886
_journal_page_last               891
_journal_paper_doi               10.2138/am.2007.2364
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'St. Andreasberg, Hartz Mountains, Germany'
_chemical_formula_sum            'Ag4 Mn S6 Sb2'
_chemical_name_mineral           Samsonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.640
_cell_angle_gamma                90
_cell_length_a                   10.3838
_cell_length_b                   8.1364
_cell_length_c                   6.6737
_cell_formula_units_Z            2
_cell_volume                     563.241
_database_code_amcsd             0004360
_diffrn_ambient_temperature      400
_exptl_crystal_density_diffrn    5.438
_cod_original_formula_sum        'Ag4 Mn Sb2 S6'
_cod_database_code               9010239
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
Ag1 0.04250 0.09820 0.03920 -0.02630 0.01010 -0.01060
Ag2 0.14040 0.04140 0.06470 -0.04550 0.00510 -0.01420
Mn 0.02080 0.02390 0.02140 0.00000 0.00060 0.00020
Sb 0.02068 0.02229 0.02127 0.00301 0.00091 0.00066
S1 0.02640 0.02110 0.01920 0.00120 0.00260 0.00210
S2 0.02090 0.02410 0.01900 0.00130 0.00050 0.00250
S3 0.02090 0.02250 0.02880 -0.00400 -0.00040 0.00190
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ag1 0.30550 0.25070 0.57230 0.05970
Ag2 0.50010 0.96470 0.76220 0.08220
Mn 0.00000 0.00000 0.50000 0.02200
Sb 0.18327 0.16638 0.03790 0.02142
S1 0.09021 0.26934 0.34277 0.02220
S2 0.51847 0.67407 0.67019 0.02140
S3 0.26330 0.42261 -0.10990 0.02410
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004360
