#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011312.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_9011312
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 = 100 K
 Sample: polytype 222
;
_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            'Ag29.629 Cu2.371 S22 Sb4'
_chemical_name_mineral           Polybasite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.188
_cell_length_b                   15.1199
_cell_length_c                   23.784
_cell_volume                     9417.511
_database_code_amcsd             0009937
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    6.403
_cod_original_formula_sum        'Sb4 Ag29.629 Cu2.371 S22'
_cod_database_code               9011312
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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 0.16691 0.24468 0.04317 1.00000 0.00956
Sb2 0.16495 0.75956 0.04531 1.00000 0.00994
Sb3 0.42279 -0.00463 0.04458 1.00000 0.00930
Sb4 0.41010 0.50144 0.04556 1.00000 0.00909
Ag1 0.03265 0.15019 0.05067 1.00000 0.01525
Ag2 0.04411 0.35807 0.06687 1.00000 0.02130
Ag3 0.04367 0.62582 0.07179 0.62900 0.01830
Cu3_1 0.04367 0.62582 0.07179 0.37100 0.01830
Ag4 0.02949 0.86029 0.05571 1.00000 0.01601
Ag5 0.16341 0.00236 0.07795 1.00000 0.01789
Ag6 0.18568 0.50214 0.04781 1.00000 0.01345
Ag7 0.28893 0.10133 0.05286 1.00000 0.01352
Ag8 0.28366 0.37619 0.06492 1.00000 0.01808
Ag9 0.28776 0.62742 0.06453 1.00000 0.02113
Ag10 0.28782 0.90120 0.05781 1.00000 0.01542
Ag11 0.43191 0.25277 0.05661 1.00000 0.01649
Ag12 0.41473 0.74569 0.06274 1.00000 0.02920
Ag13 0.16136 0.00334 0.20404 1.00000 0.01731
Ag14 0.34606 0.02735 0.17942 1.00000 0.02780
Ag15 0.46076 0.00332 0.19763 1.00000 0.01657
Ag16 0.09979 0.19379 0.19995 1.00000 0.01964
Ag17 0.22299 0.17223 0.19582 1.00000 0.01814
Ag18 0.41209 0.20694 0.18710 1.00000 0.01792
Ag19 0.05294 0.37623 0.19771 1.00000 0.01483
Ag20 0.17400 0.37194 0.19025 1.00000 0.01810
Ag21 0.29031 0.36252 0.19557 1.00000 0.01846
Ag22 0.40081 0.42196 0.19368 1.00000 0.01853
Ag23 0.06107 0.63423 0.19347 1.00000 0.01860
Ag24 0.18582 0.63050 0.18493 1.00000 0.02220
Ag25 0.30915 0.60887 0.18989 1.00000 0.02353
Ag26 0.46596 0.59302 0.18331 1.00000 0.02650
Ag27 0.01979 0.90541 0.18484 1.00000 0.02073
Ag28 0.13309 0.80839 0.19781 1.00000 0.02180
Ag29 0.25624 0.84547 0.19081 1.00000 0.05040
Ag30 0.41597 0.80262 0.18696 1.00000 0.02007
Cu1 0.00000 0.23886 0.25000 1.00000 0.00970
Cu2 0.00000 0.75503 0.25000 1.00000 0.01270
Cu3_2 0.24135 0.50395 0.24890 1.00000 0.01070
S1 0.11844 0.14076 0.09828 1.00000 0.01240
S2 0.13520 0.37545 0.08965 1.00000 0.01170
S3 0.24561 0.23559 0.09666 1.00000 0.00960
S4 0.13478 0.62719 0.09082 1.00000 0.01250
S5 0.11857 0.86442 0.10367 1.00000 0.01350
S6 0.24456 0.76115 0.09706 1.00000 0.01230
S7 0.49861 -0.00273 0.10515 1.00000 0.01280
S8 0.37890 0.11781 0.08808 1.00000 0.01020
S9 0.37867 0.37455 0.09860 1.00000 0.01130
S10 0.49477 0.50546 0.08729 1.00000 0.00990
S11 0.37878 0.61442 0.10859 1.00000 0.01330
S12 0.37553 0.88766 0.09824 1.00000 0.01270
S13 0.22726 -0.00277 0.00135 1.00000 0.01550
S14 0.48778 0.77813 -0.00040 1.00000 0.02780
S15 0.07259 0.01881 0.23137 1.00000 0.00970
S16 0.24775 0.00902 0.16066 1.00000 0.00970
S17 0.00440 0.24792 0.15961 1.00000 0.00950
S18 0.32644 0.22384 0.22820 1.00000 0.00900
S19 0.10304 0.50215 0.22999 1.00000 0.00880
S20 0.24470 0.49395 0.15820 1.00000 0.00880
S21 0.00012 0.74821 0.15950 1.00000 0.00860
S22 0.33157 0.75747 0.23146 1.00000 0.00700
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
;
2024-08-07T19:40:02+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Cu3'  converted to 'Cu3_1'
duplicated label 'Cu3' at index 37 converted to 'Cu3_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009937
