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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/1/53/64/1536442.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_1536442
loop_
_publ_author_name
'Keller, H.L.'
'Wimbert, L.'
_publ_section_title
;
 Ueber Muenzmetall - Quecksilber - Chalkogenidhalogenide. IV.
 Hydrothermalsynthese und Kristallstruktur von Cu Hg S I und Cu Hg2 S2 I
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              331
_journal_page_last               336
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'Cu1.06 Hg1.94 I S2'
_chemical_name_systematic        'Cu Hg2 S2 I'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.618
_cell_length_b                   7.2241
_cell_length_c                   6.9367
_cell_volume                     632.306
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Keller_ZAACAB_2004_1219.cif
_cod_data_source_block           Cu1.06Hg1.94I1S2
_cod_original_cell_volume        632.3058
_cod_original_formula_sum        'Cu1.06 Hg1.94 I1 S2'
_cod_database_code               1536442
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
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
I1 I-1 0 0.18254 0.06143 1 0.0
Hg1 Hg+2 0 0.26053 0.51945 1 0.0
Cu1 Cu+1 0.19927 0.38079 0.90564 0.53 0.0
S1 S-2 0.1819 0.3316 0.5662 1 0.0
Hg2 Hg+2 0.19927 0.38079 0.90564 0.47 0.0
