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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/13/4331388.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_4331388
loop_
_publ_author_name
'Wachhold, M.'
'Kanatzidis, M.G.'
_publ_section_title
;
 Condensation of pyramidal [As Se3](3-) anions for the construction of
 polymeric networks: solventothermal synthesis of K3 Ag As2 Se5 .0.25(Me O
 H), K2 Ag As3 Se6 and Rb2 Ag As3 Se6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3863
_journal_page_last               3870
_journal_paper_doi               10.1021/ic990274r
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Ag As3 K2 Se6'
_chemical_name_systematic        'K2 (Ag As3 Se6)'
_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                 96.625
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5994
_cell_length_b                   7.498
_cell_length_c                   14.2648
_cell_volume                     1338.601
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            silver1-2_43.cif
_cod_data_source_block           Ag1As3K2Se6
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Ag1 As3 K2 Se6'
_cod_database_code               4331388
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
Se4 Se-2 0.0774 0.8126 0.7296 1 0.0
Ag1 Ag+1 0.1032 -0.0063 0.5734 1 0.0
Se1 Se-2 0.7053 0.243 0.6638 1 0.0
As3 As+3 0.118 0.3325 0.0071 1 0.0
As1 As+3 0.8736 0.0897 0.6582 1 0.0
K2 K+1 0.167 0.3685 0.3868 1 0.0
Se3 Se-2 -0.0705 0.2097 0.8137 1 0.0
As2 As+3 0.035 -0.0562 0.8696 1 0.0
Se6 Se-2 0.2952 0.086 0.5396 1 0.0
K1 K+1 0.3462 0.8875 0.761 1 0.0
Se5 Se-2 0.2014 0.0989 0.9199 1 0.0
Se2 Se-2 0.0351 0.7282 0.4431 1 0.0