#------------------------------------------------------------------------------
#$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $
#$Revision: 91022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001419.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_1001419
_chemical_name_systematic          'Barium octaoxotriniobate hydrate'
_chemical_formula_structural       'Ba (Nb3 O8)2 (H2 O)'
_chemical_formula_sum            'Ba H2 Nb6 O17'
_[local]_cod_chemical_formula_sum_orig 'H2 Ba Nb6 O17'
_publ_section_title
;
Ba (Nb~3~O~8~)~2~ (H~2~ O): a novel lamellar niobate
;
loop_
_publ_author_name
  'Nedjar, R'
  'Borel, M M'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    23
_journal_year                      1988
_journal_page_first                497
_journal_page_last                 500
_cell_length_a                     8.62(2)
_cell_length_b                     21.61(4)
_cell_length_c                     3.811(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       709.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  Ba2+   2.000
  O2-   -2.000
  H1+    1.000
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
  Nb1   Nb5+   8 n 0.186(3) 0.368(2) 0. 1.  0 d
  Nb2   Nb5+   4 j 0.5 0.232(2) 0. 1.  0 d
  Ba1   Ba2+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    8 n 0.15(1) 0.36(1) 0.5 1.  0 d
  O2    O2-    8 n 0.34(1) 0.43(1) 0. 1.  0 d
  O3    O2-    8 n 0.34(1) 0.30(1) 0. 1.  0 d
  O4    O2-    4 g 0. 0.29(1) 0. 1.  0 d
  O5    O2-    4 g 0. 0.43(1) 0. 1.  0 d
  O6    O2-    2 b 0. 0.5 0.5 1.  2 d
_refine_ls_R_factor_all            0.07
_cod_database_code 1001419