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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001044.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_1001044
_chemical_name_systematic          'Indium tungsten oxide (0.3/1/3)'
_chemical_formula_structural       'In0.28 W O3'
_chemical_formula_sum            'In0.28 O3 W'
_[local]_cod_chemical_formula_sum_orig 'In.28 O3 W'
_publ_section_title
;
Etude comparative des structures M~x~ W O~3~ de type bronze hexagonal.
II. Evolution structurale dans la serie des bronzes In~x~ W O~3~ (x
equals a number between 0.12 and 0.33)
;
loop_
_publ_author_name
  'Labbe, P H'
  'Goreaud, M'
  'Raveau, B'
  'Monier, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    35
_journal_year                      1979
_journal_page_first                1557
_journal_page_last                 1564
_cell_length_a                     7.3673(30)
_cell_length_b                     7.3673(30)
_cell_length_c                     7.5020(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       352.6
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P 63/m c m'
_symmetry_Int_Tables_number        193
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,z'
  'x-y,-y,z'
  '-x,y-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,-z'
  'y-x,y,-z'
  'x,x-y,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,1/2+z'
  'y-x,y,1/2+z'
  'x,x-y,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  'y,x,1/2-z'
  'x-y,-y,1/2-z'
  '-x,y-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  W6+    5.720
  O2-   -2.000
  In1+   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+    6 g 0. 0.48098(8) 0.25 1.  0 d
  O1    O2-   24 l 0.2109(21) 0.4213(16) 0.2224(10) 0.5  0 d
  O2    O2-   12 k 0. 0.4646(39) -0.0016(45) 0.5  0 d
  In1   In1+   4 e 0. 0. 0.0779(147) 0.188(43)  0 d
  In2   In1+  12 k 0. 0.0667(37) 0. 0.078(9)  0 d
_refine_ls_R_factor_all            0.049
_cod_database_code 1001044