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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000279.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_1000279
_chemical_name_systematic
;
Hydrogen niobium tungsten oxide (.6/.6/.4/3)
;
_chemical_formula_structural       'H0.6 (Nb0.6 W0.4) O3'
_chemical_formula_sum            'H0.6 Nb0.6 O3 W0.4'
_[local]_cod_chemical_formula_sum_orig 'H.6 Nb.6 O3 W.4'
_publ_section_title
;
Li/H topotactic exchange on beta-Li(1-x) Nb(1-x) Wx O3 (O <= x <= 0.5):
the series H(1-x)Nb(1-x)WxO3
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Gillet, P A'
  'Le, Bail A'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    23
_journal_year                      1988
_journal_page_first                1253
_journal_page_last                 1260
_cell_length_a                     7.5875(2)
_cell_length_b                     7.5875(2)
_cell_length_c                     7.5875(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       436.8
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'I m -3'
_symmetry_Int_Tables_number        204
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  'y,z,x'
  '-y,-z,x'
  'y,-z,-x'
  '-y,z,-x'
  'z,x,y'
  '-z,x,-y'
  '-z,-x,y'
  'z,-x,-y'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '-y,-z,-x'
  'y,z,-x'
  '-y,z,x'
  'y,-z,x'
  '-z,-x,-y'
  'z,-x,y'
  'z,x,-y'
  '-z,x,y'
  '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+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+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-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-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-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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  W6+    6.000
  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 c 0.25 0.25 0.25 0.6  0 d
  W1    W6+    8 c 0.25 0.25 0.25 0.4  0 d
  O1    O2-   24 g 0. 0.210(2) 0.294(2) 1.  0 d
  H1    H1+    8 c -1. -1. -1. 0.6  0 dum
_refine_ls_R_factor_all            0.0369