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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/50/1535018.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_1535018
loop_
_publ_author_name
'Beck, J.'
'Rompel, M.'
_publ_section_title
;
 Ueber Muenzmetall-Quecksilber-Chalkogenidhalogenide II:
 Hydrothermalsynthese, Kristallstruktur und Phasenumwandlung von Cu Hg S
 Cl und Cu Hg S Br
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              421
_journal_page_last               428
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Cl Cu Hg S'
_chemical_name_systematic        'Cu Hg S Cl'
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8401
_cell_length_b                   17.751
_cell_length_c                   4.0959
_cell_volume                     715.437
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Beck_ZAACAB_2003_524.cif
_cod_data_source_block           Cl1Cu1Hg1S1
_cod_original_cell_volume        715.4375
_cod_original_formula_sum        'Cl1 Cu1 Hg1 S1'
_cod_database_code               1535018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,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
Hg1 Hg+2 0.4857 0.25989 0.5 1 0.0
Cl2 Cl-1 0.2511 0.2696 0 1 0.0
Cu1 Cu+1 -0.0726 0.0825 0 1 0.0
S1 S-2 0.0125 0.1079 0.5 1 0.0
Cu2 Cu+1 0.5912 0.1167 0 1 0.0
S2 S-2 0.4908 0.1268 0.5 1 0.0
Hg2 Hg+2 0.25324 0.10873 0.5 1 0.0
Cl1 Cl-1 0.2644 -0.0111 0 1 0.0
