#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/13/4331392.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_4331392
loop_
_publ_author_name
'Hanko, J.'
'Gourdon, O.'
'Whangbo Myunghwan'
'Evain, M.'
'Petricek, V.'
'Kanatzidis, M.G.'
'Boucher, F.'
_publ_section_title
;
 A unique distortion in K1/3 Ba 2/3 Ag Te2: X-ray diffraction
 determination and electronic band structure analysis of its
 incommensurately modulated structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1398
_journal_page_last               1409
_journal_paper_doi               10.1021/ic991457g
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Ag Ba0.655 K0.345 Te2'
_chemical_name_systematic        '(K0.345 Ba0.655) Ag Te2'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.28
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6441
_cell_length_b                   4.6292
_cell_length_c                   23.765
_cell_volume                     501.042
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            silver1-2_63.cif
_cod_data_source_block           Ag1Ba0.655K0.345Te2
_cod_original_cell_volume        501.0418
_cod_original_formula_sum        'Ag1 Ba0.655 K0.345 Te2'
_cod_database_code               4331392
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,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
Ag1 Ag+1 0.7506 -0.005 0.99978 1 0.0
Ag2 Ag+1 0.2509 0.0037 0.50002 1 0.0
Te2 Te -0.0025 0.0867 0.2503 0.5 0.0
K2 K+1 0.6138 -0.0013 0.36834 0.334 0.0
Te1 Te 0.4974 0.4974 0.25004 1 0.0
Ba2 Ba+2 0.6138 -0.0013 0.36834 0.666 0.0
Ba1 Ba+2 0.3772 -0.0017 0.13219 0.645 0.0
Te3 Te -0.0001 -0.0446 0.2506 0.5 0.0
K1 K+1 0.3772 -0.0017 0.13219 0.355 0.0
Te5 Te-2 0.1754 0.4998 0.42445 1 0.0
Te4 Te-2 0.8264 0.4981 0.07542 1 0.0
