#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010603.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_9010603
loop_
_publ_author_name
'Pervukhina, N. V.'
'Vasil'ev, V. I.'
'Magarill, S. A.'
'Borisov, S. V.'
'Naumov, D. Y.'
_publ_section_title
;
 Crystal chemistry of mercury sulfohalides of composition Hg3S2Hal2
 (Hal: Cl,Br). I. Crystal structures of two polymorphic modifications of
 Hg3S2Cl2-xBrx (x ~ 0.5)
 Sample: compound II
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1239
_journal_page_last               1246
_journal_paper_doi               10.2113/gscanmin.44.5.1239
_journal_volume                  44
_journal_year                    2006
_chemical_formula_structural     Hg3S2Cl1.54Br.46
_chemical_formula_sum            'Br7.27 Cl24.73 Hg48 S32'
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.0409
_cell_length_b                   18.0409
_cell_length_c                   18.0409
_cell_formula_units_Z            2
_cell_volume                     5871.845
_database_code_amcsd             0006124
_exptl_crystal_density_diffrn    6.851
_cod_original_sg_symbol_H-M      'P m 3 n'
_cod_original_formula_sum        'Hg48 S32 Cl24.73 Br7.27'
_cod_database_code               9010603
_amcsd_formula_title             Hg3S2Cl1.54Br.46
loop_
_space_group_symop_operation_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
-z,x,-y
y,-z,x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2-z,1/2+y,1/2+x
1/2+y,1/2-x,1/2-z
1/2-x,1/2+z,1/2+y
1/2+z,1/2-y,1/2-x
1/2-y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
1/2-z,1/2-y,1/2-x
1/2+y,1/2+x,1/2+z
1/2-x,1/2-z,1/2-y
1/2+z,1/2+y,1/2+x
1/2-y,1/2-x,1/2-z
z,x,-y
-y,-z,x
x,y,-z
-z,-x,y
y,z,-x
-x,-y,z
-z,x,y
y,-z,-x
-x,y,z
z,-x,-y
-y,z,x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2+z,1/2-y,1/2+x
1/2-y,1/2+x,1/2-z
1/2+x,1/2-z,1/2+y
1/2-z,1/2+y,1/2-x
1/2+y,1/2-x,1/2+z
1/2-x,1/2-z,1/2+y
1/2+z,1/2+y,1/2-x
1/2-y,1/2-x,1/2+z
1/2+x,1/2+z,1/2-y
1/2-z,1/2-y,1/2+x
1/2+y,1/2+x,1/2-z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
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 0.25000 0.35640 0.14360 1.00000 0.03800
Hg2 0.00000 0.14470 0.13550 1.00000 0.03400
Hg3 0.11530 0.50000 0.14150 1.00000 0.03500
Hg4 0.11600 0.36380 0.00000 1.00000 0.03500
S1 0.11740 0.36800 0.13220 1.00000 0.02700
S2 0.13230 0.13230 0.13230 1.00000 0.02900
Cl1 0.00000 0.50000 0.00000 1.00000 0.01200
Br1 0.00000 0.00000 0.00000 1.00000 0.07500
Cl2 0.00000 0.24500 0.00000 0.72000 0.03700
Br2 0.00000 0.24500 0.00000 0.28000 0.03700
Cl3 0.25000 0.50000 0.00000 0.67000 0.03200
Br3 0.25000 0.50000 0.00000 0.33000 0.03200
Cl4 0.00000 0.24860 0.25700 0.70000 0.03400
Br4 0.00000 0.24860 0.25700 0.30000 0.03400
Cl5 0.00000 0.50000 0.25000 1.00000 0.01900
Cl6 0.25000 0.25000 0.25000 1.00000 0.02300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006124
