#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001205.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_1001205
_chemical_name_systematic          'Hydrogen titanium niobium oxide'
_chemical_formula_structural       'H Ti Nb O5'
_chemical_formula_sum              'H Nb O5 Ti'
_publ_section_title
;
Localization of Hydrogen in the Layer Oxide H Ti Nb O~5~
;
loop_
_publ_author_name
  'Rebbah, A'
  'Pannetier, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    41
_journal_year                      1982
_journal_page_first                57
_journal_page_last                 62
_cell_length_a                     6.521(2)
_cell_length_b                     3.773(1)
_cell_length_c                     16.656(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       409.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  H1+    1.000
  Ti4+   4.000
  Nb5+   5.000
  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
  H1    H1+    4 c 0.393(15) 0.25 0.197(6) 1.  0 d
  Ti1   Ti4+   4 c 0.301(16) 0.25 0.023(7) 0.77  0 d
  Nb1   Nb5+   4 c 0.301(16) 0.25 0.023(7) 0.23  0 d
  Ti2   Ti4+   4 c 0.792(9) 0.25 0.125(3) 0.23  0 d
  Nb2   Nb5+   4 c 0.792(9) 0.25 0.125(3) 0.77  0 d
  O1    O2-    4 c 0.072(6) 0.25 0.074(3) 1.  0 d
  O2    O2-    4 c 0.644(7) 0.25 -0.006(3) 1.  0 d
  O3    O2-    4 c 0.467(6) 0.25 0.132(3) 1.  0 d
  O4    O2-    4 c 0.836(7) 0.25 0.226(3) 1.  0 d
  O5    O2-    4 c 0.228(10) 0.25 0.913(3) 1.  0 d
_refine_ls_R_factor_all            0.079