#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/13/4331390.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_4331390
loop_
_publ_author_name
'Kanatzidis, M.G.'
'Wachhold, M.'
_publ_section_title
;
 Cs3 Ag As4 Se8 and Cs Ag As2 Se4 : selenoarsenates with infinite (1
 infty)(As Se2)(-) chains in different Ag(+) coordination environments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2337
_journal_page_last               2343
_journal_paper_doi               10.1021/ic000027j
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Ag As4 Cs3 Se8'
_chemical_name_systematic        'Cs3 (Ag As4 Se8)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.272
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.212
_cell_length_b                   8.0748
_cell_length_c                   22.803
_cell_volume                     4162.743
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            silver1-2_45.cif
_cod_data_source_block           Ag1As4Cs3Se8
_cod_original_formula_sum        'Ag1 As4 Cs3 Se8'
_cod_database_code               4331390
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
Ag1 Ag+1 0.2431 0.6493 0.4115 1 0.0
Se5 Se-2 0.1083 0.0296 0.3929 1 0.0
Cs3 Cs+1 0.4284 0.1882 0.497 1 0.0
Se7 Se-2 0.1481 0.2589 0.2829 1 0.0
Se1 Se-2 0.0556 0.0311 0.1299 1 0.0
Se3 Se-2 0.077 0.218 0.0014 1 0.0
Se6 Se-2 0.256 -0.0398 0.3827 1 0.0
Cs4 Cs+1 0 0.7378 0.25 1 0.0
As3 As+3 0.1548 0.7994 0.4673 1 0.0
Cs2 Cs+1 0.1952 0.6425 0.233 1 0.0
As4 As+3 0.0459 0.2489 0.1989 1 0.0
Se8 Se-2 0.0458 0.4904 0.1446 1 0.0
As1 As+3 0.1352 0.1688 0.1179 1 0.0
As2 As+3 0.1535 -0.02 0.3198 1 0.0
Se4 Se-2 0.1389 0.5717 0.3986 1 0.0
Cs1 Cs+1 0.25 0.25 0.5 1 0.0
Se2 Se-2 0.3066 0.441 0.3818 1 0.0
