#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004099.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_1004099
_chemical_name_systematic
;
Barium potassium bismuth trioxide (0.87/0.13/1/1)
;
_chemical_formula_structural       '(Ba0.87 K0.13) Bi O3'
_chemical_formula_sum            'Ba0.87 Bi K0.13 O3'
_[local]_cod_chemical_formula_sum_orig 'Ba.87 Bi K.13 O3'
_publ_section_title
;
Oxygen atom thermal vibration anisotropy in Ba~0.87~ K~0.13~ Bi O~3~.
;
loop_
_publ_author_name
  'Wignacourt, J P'
  'Swinnea, J S'
  'Steinfink, H'
  'Goodenough, J B'
_journal_name_full                 'Applied Physics Letters'
_journal_coden_ASTM                APPLAB
_journal_volume                    53
_journal_year                      1988
_journal_page_first                1753
_journal_page_last                 1755
_cell_length_a                     4.3223(5)
_cell_length_b                     4.3223(5)
_cell_length_c                     4.3223(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       80.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m -3 m'
_symmetry_Int_Tables_number        221
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Bi5+   5.000
  K1+    1.000
  Ba2+   2.000
  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
  Bi1   Bi3+   1 a 0. 0. 0. 0.435  0 d
  Bi2   Bi5+   1 a 0. 0. 0. 0.565  0 d
  K1    K1+    1 b 0.5 0.5 0.5 0.13  0 d
  Ba1   Ba2+   1 b 0.5 0.5 0.5 0.87  0 d
  O1    O2-    3 d 0.5 0. 0. 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
  Bi1   0.0075(1) 0. 0. 0.0075(1) 0. 0.0075(1)
  Bi2   0.0075(1) 0. 0. 0.0075(1) 0. 0.0075(1)
  K1    0.0138(3) 0. 0. 0.0138(3) 0. 0.0138(3)
  Ba1   0.0138(3) 0. 0. 0.0138(3) 0. 0.0138(3)
  O1    0.0154(31) 0. 0. 0.0665(34) 0. 0.0665(35)
_refine_ls_R_factor_all            0.0089
_cod_database_code 1004099