#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011313.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_9011313
loop_
_publ_author_name
'Evain, M.'
'Bindi, L.'
'Menchetti, S.'
_publ_section_title
;
 Structural compexity in minerals: twinning, polytypism and disorder
 in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11
 Sample: T = 120 K
 Sample: polytype 221
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              447
_journal_page_last               456
_journal_paper_doi               10.1107/S010876810600975X
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        'Hidalgo, Mexico'
_chemical_formula_sum            'Ag29.04 Cu2.96 S22 Sb4'
_chemical_name_mineral           Polybasite
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.0954
_cell_length_b                   15.0954
_cell_length_c                   11.8825
_cell_volume                     2344.918
_database_code_amcsd             0009938
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    6.392
_cod_original_formula_sum        'Sb4 Ag29.04 Cu2.96 S22'
_cod_database_code               9011313
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
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
Sb1 0.33333 0.66667 0.08748 1.00000 0.01290
Sb2 0.33285 0.15587 0.08778 1.00000 0.01120
Ag1 0.36661 0.42990 0.10137 1.00000 0.01840
Ag2 0.09007 0.42358 0.14418 0.78500 0.02470
Cu2_1 0.09007 0.42358 0.14418 0.21500 0.02470
Ag3 0.07708 0.14671 0.12156 0.89500 0.04030
Cu3 0.07708 0.14671 0.12156 0.10500 0.04030
Ag4 0.56682 0.41741 0.11845 1.00000 0.02130
Ag5 0.34923 0.55037 0.39194 1.00000 0.02340
Ag6 0.27335 0.07446 0.39259 1.00000 0.02440
Ag7 0.13137 0.17613 0.37640 1.00000 0.02600
Ag8 0.52806 0.16567 0.37649 1.00000 0.03930
Ag9 0.09891 0.41993 0.39861 1.00000 0.02150
Ag10 0.37973 0.30736 0.36194 1.00000 0.04000
Cu1 0.00000 0.51322 0.50000 1.00000 0.01210
Cu2_2 0.00000 0.00000 0.50000 1.00000 0.01530
S1 0.26964 0.50882 0.19090 1.00000 0.01370
S2 -0.00297 0.24192 0.20453 1.00000 0.01660
S3 0.26011 0.24957 0.17635 1.00000 0.01490
S4 0.48834 0.24179 0.19616 1.00000 0.01500
S5 0.49297 0.50299 0.31858 1.00000 0.01100
S6 0.00000 0.00000 0.31890 1.00000 0.01010
S7 0.20146 0.34647 0.46132 1.00000 0.01210
S8 0.33333 0.66667 0.54000 1.00000 0.01020
S9 0.53714 0.53714 0.00000 1.00000 0.03350
S10 0.03230 0.03230 0.00000 0.33333 0.05000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:03+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Cu2'  converted to 'Cu2_1'
duplicated label 'Cu2' at index 15 converted to 'Cu2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009938
