#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010605.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_9010605
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). II. Crystal structures of two polymorphic modifications of
 Hg3S2Cl2-xBrx (x~0.5)
 Sample: compound II
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1247
_journal_page_last               1255
_journal_paper_doi               10.2113/gscanmin.44.5.1247
_journal_volume                  44
_journal_year                    2006
_chemical_formula_structural     Hg3S2Br1.5Cl.5
_chemical_formula_sum            'Br6.004 Cl1.996 Hg12 S8'
_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                   18.248
_cell_length_b                   18.248
_cell_length_c                   18.248
_cell_formula_units_Z            8
_cell_volume                     6076.392
_database_code_amcsd             0006126
_exptl_crystal_density_diffrn    7.027
_cod_original_sg_symbol_H-M      'P m 3 n'
_cod_original_formula_sum        'Hg12 S8 Cl1.996 Br6.004'
_cod_database_code               9010605
_amcsd_formula_title             Hg3S2Br1.5Cl.5
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 0.35750 0.14250 1.00000 0.02400
Hg2 0.00000 0.14380 0.13440 1.00000 0.02000
Hg3 0.11600 0.50000 0.14010 1.00000 0.02100
Hg4 0.11720 0.36430 0.00000 1.00000 0.02100
S1 0.11880 0.36970 0.13060 1.00000 0.01600
S2 0.13150 0.13150 0.13150 1.00000 0.01700
Cl3 0.00000 0.24650 0.00000 0.32900 0.01400
Br3 0.00000 0.24650 0.00000 0.67100 0.01400
Br1 0.00000 0.00000 0.00000 1.00000 0.02400
Br2 0.00000 0.50000 0.00000 1.00000 0.02900
Br4 0.25000 0.50000 0.00000 0.71000 0.01300
Cl4 0.25000 0.50000 0.00000 0.29000 0.01300
Br5 0.00000 0.24890 0.25500 0.83000 0.01900
Cl5 0.00000 0.24890 0.25500 0.17000 0.01900
Br6 0.00000 0.50000 0.25000 0.54000 0.01100
Cl6 0.00000 0.50000 0.25000 0.46000 0.01100
Br7 0.25000 0.25000 0.25000 0.57000 0.01900
Cl7 0.25000 0.25000 0.25000 0.43000 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006126
