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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/78/4027807.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_4027807
loop_
_publ_author_name
'Deiseroth, H.J.'
'Neumann, E.'
'Wagener, M.'
_publ_section_title
;
 (Ag I)2 Te6 and (Ag I)2 Se6: New composite materials with cyclic Te6 and
 Se6 molecules stabilized in the "solid solvent" Ag I
;
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              4755
_journal_page_last               4758
_journal_paper_doi               10.1002/ejic.200400550
_journal_volume                  2004
_journal_year                    2004
_chemical_formula_sum            'Ag I Se3'
_chemical_name_systematic        'Ag Se3 I'
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.935
_cell_length_b                   4.589
_cell_length_c                   8.254
_cell_volume                     565.702
_citation_journal_id_ASTM        EJICFO
_cod_data_source_file            silver1-2_327.cif
_cod_data_source_block           Ag1I1Se3
_cod_original_cell_volume        565.7021
_cod_original_formula_sum        'Ag1 I1 Se3'
_cod_database_code               4027807
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x,-y,-z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x,y,z
x-1/2,-y,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
Se1 Se 0.5 0.603 0.24 1 0.0
I1 I-1 0.66269 1 0 1 0.0
Ag1 Ag+1 0.75 0.702 0.25 1 0.0
Se2 Se 0.61855 0.371 0.3749 1 0.0
