#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001324.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_1001324
_chemical_name_systematic
;
Silver tantalum oxide hydrate (10/29.2/78/10)
;
_chemical_formula_structural       'Ag10 Ta29.2 O78 (H2 O)10'
_chemical_formula_sum              'H20 Ag10 O88 Ta29.2'
_publ_section_title
;
Etude du comportement des ions en insertion dans les oxydes A~10~
M~29.2~ O~78~ et A~10~ M~29.2~ O~78~ (H~2~ O)~10~
;
loop_
_publ_author_name
  'Marini, A'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    16
_journal_year                      1979
_journal_page_first                73
_journal_page_last                 79
_cell_length_a                     7.52
_cell_length_b                     7.52
_cell_length_c                     36.45
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1785.1
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,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'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ag1+   1.000
  Ta5+   5.000
  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
  Ag1   Ag1+  12 k 0.301 0.602 0.9397 0.196  0 d
  Ag2   Ag1+  12 k 0.5 0. 0.8842 0.397  0 d
  Ag3   Ag1+  12 k 0.3 0.6 0.2929 0.239  0 d
  Ta1   Ta5+   4 e 0. 0. 0.119 1.  0 d
  Ta2   Ta5+  12 k 0.1651 0.3301 0.0345 1.  0 d
  Ta3   Ta5+  12 k 0.1732 0.3464 0.6955 1.  0 d
  Ta4   Ta5+   2 b 0. 0. 0.75 0.3  0 d
  Ta5   Ta5+   4 f 0.3333 0.6667 0.731 0.15  0 d
  O1    O2-   12 k 0.128 0.256 0.09 1.  0 d
  O2    O2-   12 k 0.869 0.738 0.148 1.  0 d
  O3    O2-   12 k 0.445 0.89 0.037 1.  0 d
  O4    O2-   12 k 0.862 0.724 0.025 1.  0 d
  O5    O2-    6 h 0.832 0.664 0.25 1.  0 d
  O6    O2-   12 k 0.452 0.904 0.684 1.  0 d
  O7    O2-   12 k 0.885 0.77 0.705 1.  0 d
  O8    O2-    4 f 0.3333 0.6667 0.878 1.  2 d
  O9    O2-    4 f 0.3333 0.6667 0.118 1.  2 d
  O10   O2-    6 h 0.572 0.144 0.75 0.33  2 d
  H1    H1+    4 f -1. -1. -1. 5.  0 dum
_refine_ls_R_factor_all            0.07