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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004826.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_9004826
loop_
_publ_author_name
'Pervukhina, N. V.'
'Vasil'ev, V. I.'
'Borisov, S. V.'
'Magarill, S. A.'
'Naumov, D. Y.'
_publ_section_title
;
 The crystal structure of a polymorph of Hg3S2Br1Cl.5I.5
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1445
_journal_page_last               1453
_journal_paper_doi               10.2113/gscanmin.41.6.1445
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Br2 Cl Hg6 I S4'
_chemical_name_mineral           Grechishchevite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.249
_cell_length_b                   13.259
_cell_length_c                   8.710
_cell_formula_units_Z            4
_cell_volume                     1530.073
_database_code_amcsd             0005919
_exptl_crystal_density_diffrn    7.180
_cod_original_formula_sum        'Hg6 S4 Br2 Cl I'
_cod_database_code               9004826
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-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
Hg1 0.30830 0.46530 0.25000 0.04500
Hg2 0.11240 0.34730 -0.00870 0.02100
Hg3 -0.03600 0.18760 0.25000 0.04900
Hg4 0.15130 0.61190 -0.00640 0.02700
S1 -0.03890 0.24950 -0.01600 0.02500
S2 0.24910 0.46120 -0.01090 0.03900
Br1 0.21080 0.21290 0.25000 0.04200
Br2 0.22800 0.22320 -0.25000 0.03500
Cl1 -0.01940 -0.02050 0.25000 0.02700
I1 -0.00040 0.50300 -0.25000 0.03200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005919
