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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/9/01/13/9011310.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_9011310
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 = 300 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            'Ag13.032 As1.18 Cu2.968 S11 Sb0.82'
_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                   7.3876
_cell_length_b                   7.3876
_cell_length_c                   11.8882
_cell_formula_units_Z            1
_cell_volume                     561.893
_database_code_amcsd             0009935
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    6.310
_cod_original_formula_sum        '(As1.18 Sb.82) Ag13.032 Cu2.968 S11'
_cod_database_code               9011310
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 0.40748 0.59000 0.02317
Sb 0.33333 0.66667 0.40748 0.41000 0.02317
Ag1 0.30090 0.15043 0.38526 0.67200 0.05280
Cu1 0.30090 0.15043 0.38526 0.32800 0.05280
Ag2 0.35660 0.24000 0.12330 0.36600 0.34500
Ag3 0.29210 0.38080 0.11740 0.38400 0.11900
Cu2 0.00000 0.00000 0.00000 1.00000 0.02820
S1 0.00000 0.00000 0.18164 1.00000 0.02670
S2 0.01656 0.50828 0.31324 1.00000 0.02690
S3 0.66667 0.33333 0.01740 1.00000 0.04280
S4 0.00000 0.00000 0.50000 1.00000 0.11400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009935
