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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/53/9015302.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_9015302
loop_
_publ_author_name
'Makovicky, E.'
'Topa, D.'
'Tajjedin, H.'
'Rastad, E.'
'Yaghubpur, A.'
_publ_section_title
;
 The crystal structure of guettardite, PbAsSbS4,
 and the twinnite-guettardite problem
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              253
_journal_page_last               265
_journal_paper_doi               10.3749/canmin.50.2.253
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'Barika Au-Ag deposit in the Azarbaijan Province, western Iran'
_chemical_formula_sum            'As Pb S4 Sb'
_chemical_name_mineral           Guettardite
_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                 101.814
_cell_angle_gamma                90
_cell_length_a                   8.527
_cell_length_b                   7.971
_cell_length_c                   20.102
_cell_formula_units_Z            8
_cell_volume                     1337.365
_database_code_amcsd             0019213
_exptl_crystal_density_diffrn    5.286
_cod_original_formula_sum        'Pb As Sb S4'
_cod_database_code               9015302
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_U_iso_or_equiv
Pb1 0.51740 0.09260 0.79750 0.03600
Pb2 0.02430 0.08540 0.80270 0.05000
As1 0.35860 0.17080 0.99400 0.02200
As2 0.80670 0.00630 0.36810 0.02300
Sb1 0.91160 0.19510 0.02560 0.02500
Sb2 0.65970 0.01960 0.61320 0.02800
S1 0.14030 0.00940 0.07640 0.02000
S2 0.70430 0.04160 0.08400 0.02400
S3 0.54400 0.19330 0.44190 0.03200
S4 0.41480 0.16750 0.65740 0.01900
S5 0.15060 0.15840 0.45310 0.03400
S6 0.26900 0.14140 0.28170 0.02100
S7 0.99970 0.16580 0.65970 0.02200
S8 0.75580 0.15490 0.26860 0.02400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019213
