#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002649.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_2002649
_chemical_name_systematic          'Barium niobium(II) diniobium(IV) hexaoxide'
_chemical_formula_structural       'Ba (Nb3 O6)'
_chemical_formula_sum              'Ba Nb3 O6'
_publ_section_title
;
Ueber ein gemischtvalentes Oxoniobat mit planaren Polygonen um Niob und
Barium: Ba Nb2+ (Nb4+)2 O6
;
loop_
_publ_author_name
  'Moehr, S'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    49
_journal_year                      1994
_journal_page_first                915
_journal_page_last                 918
_cell_length_a                     11.4333(6)
_cell_length_b                     11.4333(6)
_cell_length_c                     3.4949(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       395.6
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R 3 m H'
_symmetry_Int_Tables_number        160
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Nb3+   3.333
  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+   3 a 0. 0. 0.7871(9) 1.  0 d
  Nb1   Nb3+   9 b 0.1632(1) 0.3265(1) 0.1230(8) 1.  0 d
  O1    O2-   18 c 0.2486(3) 0.2363(2) 0.7749(13) 1.  0 d
_refine_ls_R_factor_all            0.055