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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016424.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_9016424
loop_
_publ_author_name
'Makovicky, E.'
'Topa, D.'
_publ_section_title
;
 The crystal structure of gustavite, PbAgBi3S6
 Analysis of twinning and polytypism using the OD approach
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              537
_journal_page_last               550
_journal_paper_doi               10.1127/0935-1221/2011/0023-2114
_journal_volume                  23
_journal_year                    2011
_chemical_compound_source        'Rotgulden, Lungau, Salzburg Land, Austria'
_chemical_formula_sum            'Ag0.986 Bi2.905 Pb S6 Sb0.109'
_chemical_name_mineral           Gustavite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.961
_cell_angle_gamma                90
_cell_length_a                   7.0567
_cell_length_b                   19.6905
_cell_length_c                   8.2219
_cell_formula_units_Z            4
_cell_volume                     1092.741
_database_code_amcsd             0018646
_exptl_crystal_density_diffrn    6.846
_cod_original_formula_sum        'Bi2.905 Sb.109 Ag.986 Pb S6'
_cod_database_code               9016424
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
Bi1 0.17402 0.36005 0.79503 0.89100 0.01960
Sb1 0.17402 0.36005 0.79503 0.10900 0.01960
Bi2 0.26674 0.55009 0.56396 1.00000 0.01900
Bi3 0.72098 0.44808 0.92732 0.87500 0.01790
Ag3 0.72098 0.44808 0.92732 0.12500 0.01790
Pb 0.62988 0.25026 0.15744 1.00000 0.02750
Ag4 0.15180 0.36653 0.28715 0.86100 0.04630
Bi4 0.15180 0.36653 0.28715 0.13900 0.04630
S1 0.01090 0.49420 0.26500 1.00000 0.02000
S2 0.91050 0.33260 0.48750 1.00000 0.02200
S3 0.49040 0.40200 0.11130 1.00000 0.02500
S4 0.34450 0.24230 0.83600 1.00000 0.02000
S5 0.51870 0.59570 0.36960 1.00000 0.02300
S6 0.91210 0.33390 0.97120 1.00000 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018646
