#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Wignacourt, J P'
'Swinnea, J S'
'Steinfink, H'
'Goodenough, J B'
_publ_section_title
;
Oxygen atom thermal vibration anisotropy in Ba~0.87~ K~0.13~ Bi O₃.
;
_journal_coden_ASTM              APPLAB
_journal_name_full               'Applied Physics Letters'
_journal_page_first              1753
_journal_page_last               1755
_journal_paper_doi               10.1063/1.100430
_journal_volume                  53
_journal_year                    1988
_chemical_formula_structural     '(Ba0.87 K0.13) Bi O3'
_chemical_formula_sum            'Ba0.87 Bi K0.13 O3'
_chemical_name_systematic
;
Barium potassium bismuth trioxide (0.87/0.13/1/1)
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.3223(5)
_cell_length_b                   4.3223(5)
_cell_length_c                   4.3223(5)
_cell_volume                     80.8
_refine_ls_R_factor_all          0.0089
_cod_original_formula_sum        'Ba.87 Bi K.13 O3'
_cod_database_code               1004099
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_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)
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_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Bi5+ 5.000
K1+ 1.000
Ba2+ 2.000
O2- -2.000
