#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/13/4331387.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_4331387
loop_
_publ_author_name
'Wachhold, M.'
'Kanatzidis, M.G.'
_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 As2 Cs Se4'
_chemical_name_systematic        'Cs (Ag As2 Se4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.956
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9211
_cell_length_b                   6.5188
_cell_length_c                   13.7553
_cell_volume                     926.166
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            silver1-2_38.cif
_cod_data_source_block           Ag1As2Cs1Se4
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Ag1 As2 Cs1 Se4'
_cod_database_code               4331387
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-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 0.5086 0.7667 0.5094 1 0.0
Se4 Se-2 0.6853 0.0684 0.0911 0.827 0.0
Se5 Se-2 0.686 0.935 0.0901 0.173 0.0
Cs1 Cs+1 0.6192 0.0014 0.8193 1 0.0
Se6 Se-2 0.413 0.551 0.862 0.173 0.0
As1 As+3 0.2851 0.0952 0.6233 0.827 0.0
As4 As+3 0.369 0.382 0.6988 0.173 0.0
Se2 Se-2 0.4118 0.4446 0.8628 0.827 0.0
As2 As+3 0.3706 0.6141 0.6988 0.827 0.0
Se3 Se-2 0.9514 -0.0178 0.84 1 0.0
Se1 Se-2 0.7171 0.0131 0.5397 1 0.0
As3 As+3 0.2865 0.901 0.6238 0.173 0.0
