#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004050.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_1004050
_chemical_name_systematic          'Tungsten oxide 0.3-hydrate'
_chemical_formula_structural       'W O3 (H2 O)0.33'
_chemical_formula_sum            'H0.66 O3.33 W'
_[local]_cod_chemical_formula_sum_orig 'H.66 O3.33 W'
_publ_section_title
;
A new tungsten trioxide hydrate, W O~3~ (H~2~ O)~0.33~: Preparation,
characterization and crystallographic study
;
loop_
_publ_author_name
  'Gerand, B'
  'Nowogrocki, G'
  'Figlarz, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    38
_journal_year                      1981
_journal_page_first                312
_journal_page_last                 320
_cell_length_a                     7.359(3)
_cell_length_b                     12.513(6)
_cell_length_c                     7.704(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       709.4
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'F m m 2'
_symmetry_Int_Tables_number        42
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  W1    W6+    8 b 0.25 0.25 0. 1.  0 d
  W2    W6+    4 a 0. 0. -0.06(4) 1.  0 d
  O1    O2-    8 c 0. 0.29(2) 0.04(5) 1.  0 d
  O2    O2-   16 e 0.17(2) 0.11(2) 0.01(4) 1.  0 d
  O3    O2-    8 b 0.25 0.25 0.25 1.  0 d
  O4    O2-    4 a 0. 0. 0.21(6) 1.  2 d
  O5    O2-    4 a 0. 0. 0.70(5) 1.  0 d
  H1    H1+   16 e -1. -1. -1. 0.5  0 dum
_refine_ls_R_factor_all            0.057
_cod_database_code 1004050
_journal_paper_doi 10.1016/0022-4596(81)90062-1