#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/21/2002187.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_2002187
loop_
_publ_author_name
'Arpe, R'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Ein Beitrag zur Kristallchemie von Ba Bi O3'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              73
_journal_page_last               77
_journal_paper_doi               10.1002/zaac.19774340107
_journal_volume                  434
_journal_year                    1977
_chemical_formula_structural     'Ba Bi O3'
_chemical_formula_sum            'Ba Bi O3'
_chemical_name_systematic        'Barium bismuth(IV) oxide'
_space_group_IT_number           111
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      111
_symmetry_space_group_name_Hall  'P -4 2'
_symmetry_space_group_name_H-M   'P -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.364
_cell_length_b                   4.364
_cell_length_c                   4.518
_cell_volume                     86.0
_exptl_crystal_density_meas      7.6
_refine_ls_R_factor_all          0.074
_cod_database_code               2002187
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-y,x,-z
y,-x,-z
y,x,z
-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+ 2 g 0. 0. 0.0477 0.5 0 d
Bi1 Bi3+ 1 b 0.5 0.5 0.5 0.5 0 d
Bi2 Bi5+ 1 b 0.5 0.5 0.5 0.5 0 d
O1 O2- 4 m 0. 0.5 0.655 0.5 0 d
O2 O2- 2 h 0.5 0.5 0.961 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
Bi5+ 5.000
O2- -2.000
