#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/89/1008911.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_1008911
_chemical_name_systematic
;
Barium potassium sodium bismuth oxide (3.04/0.96/0.63/3.37/12)
;
_chemical_formula_structural       '(Ba3.04 K0.96) Bi3 (Bi0.37 Na0.63) O12'
_chemical_formula_analytical       'Ba3.37 K0.65 Bi3.31 Na0.67 O11.2'
_chemical_formula_sum            'Ba3.04 Bi3.37 K0.96 Na0.63 O12'
_[local]_cod_chemical_formula_sum_orig 'Ba3.04 Bi3.37 K.96 Na.63 O12'
_publ_section_title
;
Structure determination of a new perovskite phase in the Ba K - Bi - Na
- O system
;
loop_
_publ_author_name
  'Chaillout, C'
  'Durr, J'
  'Escribe-Filippini, C'
  'Fournier, T'
  'Marcus, J'
  'Marezio, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    93
_journal_year                      1991
_journal_page_first                63
_journal_page_last                 68
_cell_length_a                     8.54
_cell_length_b                     8.54
_cell_length_c                     8.54
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       622.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m -3 m'
_symmetry_Int_Tables_number        229
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '-x,-z,-y'
  '-y,-x,-z'
  '-z,-y,-x'
  '-x,y,z'
  '-y,z,x'
  '-z,x,y'
  '-x,z,y'
  '-y,x,z'
  '-z,y,x'
  'x,-y,z'
  'y,-z,x'
  'z,-x,y'
  'x,-z,y'
  'y,-x,z'
  'z,-y,x'
  'x,y,-z'
  'y,z,-x'
  'z,x,-y'
  'x,z,-y'
  'y,x,-z'
  'z,y,-x'
  '1/2+x,1/2+y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2+z,1/2+x,1/2+y'
  '1/2+x,1/2+z,1/2+y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2+x,1/2-y,1/2-z'
  '1/2+y,1/2-z,1/2-x'
  '1/2+z,1/2-x,1/2-y'
  '1/2+x,1/2-z,1/2-y'
  '1/2+y,1/2-x,1/2-z'
  '1/2+z,1/2-y,1/2-x'
  '1/2-x,1/2+y,1/2-z'
  '1/2-y,1/2+z,1/2-x'
  '1/2-z,1/2+x,1/2-y'
  '1/2-x,1/2+z,1/2-y'
  '1/2-y,1/2+x,1/2-z'
  '1/2-z,1/2+y,1/2-x'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2+y'
  '1/2-x,1/2-z,1/2+y'
  '1/2-y,1/2-x,1/2+z'
  '1/2-z,1/2-y,1/2+x'
  '1/2-x,1/2-y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2-z,1/2-x,1/2-y'
  '1/2-x,1/2-z,1/2-y'
  '1/2-y,1/2-x,1/2-z'
  '1/2-z,1/2-y,1/2-x'
  '1/2-x,1/2+y,1/2+z'
  '1/2-y,1/2+z,1/2+x'
  '1/2-z,1/2+x,1/2+y'
  '1/2-x,1/2+z,1/2+y'
  '1/2-y,1/2+x,1/2+z'
  '1/2-z,1/2+y,1/2+x'
  '1/2+x,1/2-y,1/2+z'
  '1/2+y,1/2-z,1/2+x'
  '1/2+z,1/2-x,1/2+y'
  '1/2+x,1/2-z,1/2+y'
  '1/2+y,1/2-x,1/2+z'
  '1/2+z,1/2-y,1/2+x'
  '1/2+x,1/2+y,1/2-z'
  '1/2+y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2-y'
  '1/2+x,1/2+z,1/2-y'
  '1/2+y,1/2+x,1/2-z'
  '1/2+z,1/2+y,1/2-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  K1+    1.000
  Bi4+   3.595
  Na1+   1.000
  Bi5+   5.000
  O2-   -2.000
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+   8 c 0.25 0.25 0.25 0.760(4)  0 d
  K1    K1+    8 c 0.25 0.25 0.25 0.240(4)  0 d
  Bi1   Bi4+   2 a 0. 0. 0. 0.369(3)  0 d
  Na1   Na1+   2 a 0. 0. 0. 0.631(3)  0 d
  Bi2   Bi5+   6 b 0. 0.5 0.5 1.  0 d
  O1    O2-   12 e 0.2648(4) 0. 0. 1.  0 d
  O2    O2-   12 d 0.25 0. 0.5 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0110(2) 0.00393(8) 0.00393(8) 0.0110(2) 0.00393(8) 0.0110(2)
  K1    0.0110(2) 0.00393(8) 0.00393(8) 0.0110(2) 0.00393(8) 0.0110(2)
  Bi1   0.0039(3) 0. 0. 0.0039(3) 0. 0.0039(3)
  Na1   0.0039(3) 0. 0. 0.0039(3) 0. 0.0039(3)
  Bi2   0.00286(8) 0. 0. 0.00306(5) 0. 0.00306(5)
  O1    0.006(1) 0. 0. 0.028(1) 0. 0.028(1)
  O2    0.004(1) 0. 0. 0.036(2) 0. 0.036(2)
_refine_ls_R_factor_all            0.017
_cod_database_code 1008911