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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/29/1532925.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1532925
loop_
_publ_author_name
'Moro'oka, Masakazu'
'Ohki, Hiroshi'
'Okuda, Tsutomu'
'Yamada, Koji'
_publ_section_title
;
 Crystal structure of high temperature phase and ionic conductivity
 mechanism of CuHgSX (X = Cl, Br)
;
_journal_issue                   11
_journal_name_full               'Bulletin of the Chemical Society of Japan'
_journal_page_first              2111
_journal_page_last               2115
_journal_paper_doi               10.1246/bcsj.76.2111
_journal_volume                  76
_journal_year                    2003
_chemical_formula_sum            'Cl Cu Hg S'
_chemical_name_systematic        'Cu Hg S Cl'
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2 2a'
_symmetry_space_group_name_H-M   'P m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.887
_cell_length_b                   8.8554
_cell_length_c                   4.1036
_cell_volume                     359.284
_citation_journal_id_ASTM        BCSJA8
_cod_data_source_file            Morooka_BCSJA8_2003_1227.cif
_cod_data_source_block           Cl1Cu1Hg1S1
_cod_original_cell_volume        359.2839
_cod_original_sg_symbol_Hall     '-P 2a 2a (-x,z,y)'
_cod_original_formula_sum        'Cl1 Cu1 Hg1 S1'
_cod_database_code               1532925
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z
x+1/2,-y,-z
-x,-y,z
-x,-y,-z
x-1/2,-y,z
-x-1/2,y,z
x,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Hg2 Hg+2 0.25 0.7172 0.5 1 0.0
S1 S-2 0.0072 0.7238 0.5 1 0.0
Hg1 Hg+2 0.5 0.5 0.5 1 0.0
Cl1 Cl-1 0.25 0.0495 0 1 0.0
Cl2 Cl-1 0.25 0.4743 0 1 0.0
Cu1 Cu+1 0.0825 0.3032 0 1 0.0
