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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/1/53/55/1535523.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_1535523
loop_
_publ_author_name
'Moro'oka, M.'
'Ohki, H.'
'Yamada, K.'
'Okuda, T.'
_publ_section_title
;
 The crystal structure, phase transition and electric conductivity of new
 quaternary chalcogenide halide Cu Hg S I
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1401
_journal_page_last               1404
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Cu Hg I S'
_chemical_name_systematic        'Cu Hg S I'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1748
_cell_length_b                   8.3356
_cell_length_c                   6.9855
_cell_volume                     417.777
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Morooka_JSSCBI_2004_1141.cif
_cod_data_source_block           Cu1Hg1I1S1
_cod_original_cell_volume        417.7766
_cod_original_formula_sum        'Cu1 Hg1 I1 S1'
_cod_database_code               1535523
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
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
S1 S-2 0.1095 0.1548 0.3008 1 0.0
Cu1 Cu+1 0.4189 0.1336 0.3874 1 0.0
Hg1 Hg+2 0.0283 0.0423 0 1 0.0
I1 I-1 0.4069 0.1287 0.7765 1 0.0
