#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001274.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_1001274
loop_
_publ_author_name
'Choisnet, J'
'Nguyen, N'
'Raveau, B'
_publ_section_title
;
Silicotantalates et siliconiobates non-stoechiometriques: les composes
K₆₋₂ₓ Baₓ Ta₆ Si₄ O₂₆ (0<x<3) et K₈ M₁₄ Si₄ O₄₇ (M =
Ta, Nb)
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              91
_journal_page_last               96
_journal_paper_doi               10.1016/0025-5408(77)90093-9
_journal_volume                  12
_journal_year                    1977
_chemical_formula_structural     'K4 BA TA6 SI4 O26'
_chemical_formula_sum            'Ba K4 O26 Si4 Ta6'
_chemical_name_systematic        'POTASSIUM BARIUM SILICOTANTALATE *'
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.047
_cell_length_b                   9.047
_cell_length_c                   7.81
_cell_volume                     553.6
_refine_ls_R_factor_all          0.061
_cod_database_code               1001274
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,z
x-y,-y,z
-x,y-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 3 g 0.586 0. 0.5 0.3333 0 d
K1 K1+ 3 g 0.586 0. 0.5 0.6667 0 d
K2 K1+ 3 f 0.61 0. 0. 0.6667 0 d
Ta1 Ta5+ 6 i 0.239 0. 0.249 1. 0 d
Si1 Si4+ 4 h 0.3333 0.6667 0.208 1. 0 d
O1 O2- 2 c 0.3333 0.6667 0. 1. 0 d
O2 O2- 3 f 0.262 0. 0. 1. 0 d
O3 O2- 6 i 0.811 0. 0.269 1. 0 d
O4 O2- 12 l 0.5 0.176 0.289 1. 0 d
O5 O2- 3 g 0.242 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
K1+ 1.000
Ta5+ 5.000
Si4+ 4.000
O2- -2.000
