#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009861.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_9009861
loop_
_publ_author_name
'Sommer, H.'
'Hoppe, R.'
'Jansen, M.'
_publ_section_title
;
 Das erste thiomercurat(II) mit inselstruktur: K6(HgS4)
;
_journal_name_full               'Die Naturwissenschaften'
_journal_page_first              194
_journal_page_last               195
_journal_paper_doi               10.1007/BF00624223
_journal_volume                  63
_journal_year                    1976
_chemical_formula_structural     K6HgS4
_chemical_formula_sum            'Hg K6 S4'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.98
_cell_length_b                   9.98
_cell_length_c                   7.64
_cell_formula_units_Z            2
_cell_volume                     658.999
_database_code_amcsd             0012433
_exptl_crystal_density_diffrn    2.840
_cod_original_formula_sum        'K6 Hg S4'
_cod_database_code               9009861
_amcsd_formula_title             K6HgS4
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,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
K1 0.04840 0.04840 0.04840 0.04870 0.00000 0.00000
K2 0.02960 0.02960 0.02960 0.00660 0.00000 0.00000
Hg 0.01760 0.01760 0.01760 0.00880 0.00000 0.00000
S1 0.01060 0.01060 0.01070 0.00530 0.00000 0.00000
S2 0.01540 0.01540 0.01540 0.00720 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.14700 0.29400 0.79700
K2 0.52800 0.05600 0.62500
Hg 0.33333 0.66667 0.50100
S1 0.33333 0.66667 0.83300
S2 0.80900 0.61800 0.89600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012433
