#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/32/9013299.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_9013299
loop_
_publ_author_name
'Bindi, L.'
'Menchetti, S.'
_publ_section_title
;
 Adding further complexity to the polybasite structure: The role of Ag in the
 B layer of the -M2a2b2c polytype
;
_journal_name_full               'American Mineralogist'
_journal_page_first              151
_journal_page_last               155
_journal_paper_doi               10.2138/am.2009.3034
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source
'Gowganda, Timiskaming District, Ontario, Canada'
_chemical_formula_sum            'Ag31 As0.203 Cu S22 Sb3.797'
_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                 90.045
_cell_angle_gamma                90
_cell_length_a                   26.2625
_cell_length_b                   15.1623
_cell_length_c                   24.1061
_cell_formula_units_Z            8
_cell_volume                     9599.044
_database_code_amcsd             0004814
_exptl_crystal_density_diffrn    6.353
_cod_original_formula_sum        'Ag31 Sb3.797 As.203 Cu S22'
_cod_database_code               9013299
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
Ag1 0.03327 0.14640 0.05460 1.00000 0.03830
Ag2 0.04445 0.36054 0.06736 1.00000 0.05500
Ag3 0.04223 0.63232 0.06985 1.00000 0.06450
Ag4 0.03034 0.86010 0.05625 1.00000 0.05540
Ag5 0.16433 0.00350 0.07374 1.00000 0.05250
Ag6 0.18503 0.50161 0.05040 1.00000 0.03840
Ag7 0.28760 0.10213 0.05265 1.00000 0.04890
Ag8 0.28421 0.37824 0.06417 1.00000 0.04050
Ag9 0.28850 0.62833 0.06437 1.00000 0.06400
Ag10 0.28749 0.89934 0.05738 1.00000 0.03430
Ag11 0.43058 0.25118 0.05742 1.00000 0.04970
Ag12 0.41698 0.74589 0.06314 1.00000 0.06740
Ag13 0.16001 0.00609 0.19907 1.00000 0.05150
Ag14 0.34452 0.03120 0.18207 1.00000 0.10400
Ag15 0.46082 0.01050 0.19473 1.00000 0.06410
Ag16 0.09767 0.19270 0.19874 1.00000 0.06140
Ag17 0.22634 0.17236 0.19506 1.00000 0.05150
Ag18 0.41210 0.20910 0.18771 1.00000 0.06860
Ag19 0.05189 0.37802 0.19629 1.00000 0.04550
Ag20 0.17386 0.37652 0.19196 1.00000 0.05140
Ag21 0.29023 0.36011 0.19436 1.00000 0.05460
Ag22 0.40168 0.41630 0.19268 1.00000 0.06920
Ag23 0.06027 0.63451 0.19421 1.00000 0.07340
Ag24 0.18830 0.62930 0.18616 1.00000 0.08030
Ag25 0.31375 0.60684 0.19060 1.00000 0.09040
Ag26 0.46793 0.59306 0.18465 1.00000 0.08780
Ag27 0.02228 0.90307 0.18651 1.00000 0.07030
Ag28 0.13263 0.80886 0.19465 1.00000 0.07550
Ag29 0.26130 0.84400 0.19240 1.00000 0.10890
Ag30 0.41349 0.80080 0.18820 1.00000 0.06770
Sb1 0.16697 0.24560 0.04547 1.00000 0.02550
Sb2 0.16603 0.75682 0.04761 0.94000 0.02480
As2 0.16603 0.75682 0.04761 0.06000 0.02480
Sb3 0.42090 -0.00620 0.04553 0.88700 0.02110
As3 0.42090 -0.00620 0.04553 0.11300 0.02110
Sb4 0.41117 0.50116 0.04664 0.97000 0.02300
As4 0.41117 0.50116 0.04664 0.03000 0.02300
Cu1 0.00000 0.24220 0.25000 1.00000 0.02580
Cu2 0.00000 0.75470 0.25000 1.00000 0.05700
Ag31 0.24397 0.50475 0.24931 1.00000 0.02470
S1 0.11900 0.14080 0.09770 1.00000 0.02840
S2 0.13410 0.37620 0.09270 1.00000 0.02590
S3 0.24630 0.23490 0.09640 1.00000 0.02220
S4 0.13510 0.62800 0.09300 1.00000 0.02340
S5 0.11961 0.86350 0.10330 1.00000 0.02100
S6 0.24540 0.75800 0.09690 1.00000 0.02460
S7 0.49740 -0.00550 0.10360 1.00000 0.02510
S8 0.37770 0.11780 0.08850 1.00000 0.02330
S9 0.37940 0.37460 0.09570 1.00000 0.02640
S10 0.49517 0.50190 0.08730 1.00000 0.02650
S11 0.37779 0.61520 0.10860 1.00000 0.01790
S12 0.37470 0.88600 0.09840 1.00000 0.02340
S13 0.22953 -0.00510 -0.00020 1.00000 0.03080
S14 0.49060 0.77340 0.00090 1.00000 0.04700
S15 0.07430 0.01620 0.23280 1.00000 0.02800
S16 0.24780 0.00360 0.15270 1.00000 0.02740
S17 0.00240 0.25550 0.16100 1.00000 0.02050
S18 0.32870 0.22610 0.23140 1.00000 0.03010
S19 0.10040 0.50420 0.23240 1.00000 0.02960
S20 0.24750 0.49360 0.14980 1.00000 0.02320
S21 0.00060 0.74040 0.16100 1.00000 0.03530
S22 0.33180 0.75360 0.23534 1.00000 0.02140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004814
