#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/10/9011088.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_9011088
loop_
_publ_author_name
'Durovic, S.'
_publ_section_title
;
 The crystal structure of gamma-Hg3S2Cl2
 Sample: superposition structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1661
_journal_page_last               1670
_journal_paper_doi               10.1107/S0567740868004814
_journal_volume                  24
_journal_year                    1968
_chemical_formula_sum            'Cl Hg1.5 S'
_chemical_name_mineral           Kenhsuite
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2 2b'
_symmetry_space_group_name_H-M   'P b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.328
_cell_length_b                   8.410
_cell_length_c                   4.5405
_cell_formula_units_Z            4
_cell_volume                     356.195
_database_code_amcsd             0009349
_exptl_crystal_density_diffrn    6.870
_cod_original_formula_sum        'Hg1.5 S Cl'
_cod_database_code               9011088
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,-z
-x,-y,z
x,1/2-y,z
-x,1/2+y,-z
-x,1/2+y,z
x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.02777 0.02902 0.03248 0.00358 0.00000 0.00000
Hg2 0.03659 0.03798 0.00595 -0.00914 0.00000 0.00000
Hg3 0.03042 0.02974 0.06590 0.00000 0.00000 0.00000
S 0.02028 0.03547 0.02246 -0.00755 0.00000 0.00000
Cl1 0.09565 0.03189 0.01807 0.00000 0.00000 0.00000
Cl2 0.02645 0.05196 0.01337 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg1 0.50000 0.00000 0.00000 1.00000
Hg2 0.22180 -0.05280 0.50000 0.50000
Hg3 0.19870 0.25000 0.00000 1.00000
S 0.24710 -0.03450 0.00000 1.00000
Cl1 0.47080 0.25000 0.50000 1.00000
Cl2 0.01620 0.25000 0.50000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009349
