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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011309.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_9011309
loop_
_publ_author_name
'Bindi, L.'
'Evain, M.'
'Menchetti, S.'
_publ_section_title
;
 Temperature dependence of the silver distribution in the
 crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11
 Sample: T = 120 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              212
_journal_page_last               219
_journal_paper_doi               10.1107/S010876810600108X
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        'Clara mine, Black Forest, Germany'
_chemical_formula_sum            'Ag13.646 As1.179 Cu2.966 S11 Sb0.821'
_chemical_name_mineral           Pearceite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3721
_cell_length_b                   7.3721
_cell_length_c                   11.8104
_cell_formula_units_Z            1
_cell_volume                     555.876
_database_code_amcsd             0009934
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    6.576
_cod_original_formula_sum        '(As1.179 Sb.821) Ag13.646 Cu2.966 S11'
_cod_database_code               9011309
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
As 0.33333 0.66667 0.40833 0.58960 0.01518
Sb 0.33333 0.66667 0.40833 0.41040 0.01518
Ag1 0.29992 0.14996 0.38548 0.67240 0.03610
Cu1 0.29992 0.14996 0.38548 0.32760 0.03610
Ag2 0.35670 0.22600 0.12401 0.32400 0.26300
Ag3 0.28570 0.37450 0.11600 0.37600 0.06740
Ag4 0.45380 -0.09200 0.11370 0.10100 0.08300
Cu2 0.00000 0.00000 0.00000 1.00000 0.01910
S1 0.00000 0.00000 0.18297 1.00000 0.01920
S2 0.01678 0.50839 0.31254 1.00000 0.01910
S3 0.66667 0.33333 0.02060 1.00000 0.03460
S4 0.08530 0.00000 0.50000 0.16667 0.01790
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009934
