#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/22/2002278.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_2002278
loop_
_publ_author_name
'Lehmann, U'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ba6 Co Nb9 O30: Ein neuer Vertreter der tetragonalen Wolframbronzen
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              7
_journal_page_last               12
_journal_paper_doi               10.1002/zaac.19814811002
_journal_volume                  481
_journal_year                    1981
_chemical_formula_structural     'Ba6 Co Nb9 O30'
_chemical_formula_sum            'Ba6 Co Nb9 O30'
_chemical_name_systematic        'Barium cobalt niobium oxide (6/1/9/30)'
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      100
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.589
_cell_length_b                   12.589
_cell_length_c                   4.009
_cell_volume                     635.4
_refine_ls_R_factor_all          0.076
_cod_database_code               2002278
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-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 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 c 0.1719 0.6719 0.0005 1. 0 d
Co1 Co3+ 2 b 0. 0.5 0.5438 0.5 0 d
Nb1 Nb5+ 2 b 0. 0.5 0.5438 0.5 0 d
Nb2 Nb5+ 8 d 0.0749 0.2142 0.4981 1. 0 d
O1 O2- 2 b 0. 0.5 0.027 1. 0 d
O2 O2- 8 d 0.076 0.209 0.026 1. 0 d
O3 O2- 8 d 0.345 0.008 0.466 1. 0 d
O4 O2- 4 c 0.282 0.782 0.5 1. 0 d
O5 O2- 8 d 0.141 0.069 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co3+ 3.000
Nb5+ 5.000
O2- -2.000
