#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336766.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_4336766
loop_
_publ_author_name
'Xiaojun Kuang'
'Fengjuan Pan'
'Jiang Cao'
'Chaolun Liang'
'Matthew R. Suchomel'
'Florence Porcher'
'Mathieu Allix'
_publ_section_title
;
 Defect Structure, Phase Separation, and Electrical Properties of
 Nonstoichiometric Tetragonal Tungsten Bronze Ba0.5-xTaO3-x
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13244
_journal_page_last               13252
_journal_paper_doi               10.1021/ic402188x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba0.66 O8.16 Ta3'
_chemical_name_mineral           Ba0.22TaO2.72
_space_group_IT_number           127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5087
_cell_length_b                   12.5087
_cell_length_c                   3.9143
_cell_volume                     612.461
_cod_data_source_file            ic402188x_si_002_1.cif
_cod_data_source_block           Ba0.22TaO2.72_average
_cod_original_formula_sum        'Ba0.66 Ta3 O8.16'
_cod_database_code               4336766
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'-y, x, -z'
'-y, x, z'
'-y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'y, -x, -z'
'y, -x, z'
'y+1/2, x+1/2, -z'
'y+1/2, x+1/2, z'
'x, y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ba1 Ba 0 0.176133(59) 0.676133(59) 0 0.65565(95) 0
Ta1 Ta 0 0 0.5 0.5 1 0
Ta2 Ta 0 0.069739(20) 0.206998(19) 0.5 1 0
O1 O 0 0 0.5 0 1 0
O2 O 0 0.287671(66) 0.787671(66) 0.5 1 0
O3 O 0 0.073934(96) 0.210717(88) 0 1 0
O4 O 0 0.345124(77) 0.008509(72) 0.5 1 0
O5 O 0 0.14945(11) 0.07498(10) 0.5 1 0
Ta3 Ta 0 0.327224(66) 0.172776(66) 0.5 0.31370(61) 0
O6 O 0 0.17528(25) 0.67528(25) 0 0.31370(61) 0
