#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009817.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_9009817
loop_
_publ_author_name
'Minets, Y. V.'
'Voroshilov, Y. V.'
'Pan'ko, V. V.'
_publ_section_title
;
 The structures of mercury chalcogenhalogenides Hg3X2Hal2
 Note: synthetic, superstructure
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              109
_journal_page_last               114
_journal_paper_doi               10.1016/j.jallcom.2003.08.020
_journal_volume                  367
_journal_year                    2004
_chemical_formula_sum            'Br3 Hg6 I S4'
_chemical_name_mineral           Arzakite
_space_group_IT_number           90
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.32
_cell_length_b                   13.32
_cell_length_c                   4.465
_cell_formula_units_Z            2
_cell_volume                     792.191
_database_code_amcsd             0012832
_exptl_crystal_density_diffrn    7.120
_cod_original_formula_sum        'Hg6 S4 Br3 I'
_cod_database_code               9009817
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,z
1/2-x,1/2+y,-z
-x,-y,z
-y,-x,-z
1/2+y,1/2-x,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
Hg1 0.35040 0.11410 0.49700 1.00000 0.03090
Hg2 0.80260 0.02500 -0.00100 0.50000 0.02052
S 0.46750 0.25040 0.50900 1.00000 0.01013
Br1 0.22390 0.22390 0.00000 1.00000 0.01013
Br2 0.50000 0.00000 -0.00400 1.00000 0.01013
I 0.00000 0.00000 0.00000 1.00000 0.01672
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012832
