#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001005.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_1001005
_chemical_name_systematic
;
Niobium thallium oxide hydrate (33/10.5/88.5/1.5)
;
_chemical_formula_structural       'TL10.5 NB33 O88.5 (H2 O)1.5'
_chemical_formula_sum              'H3 Nb33 O90 Tl10.5'
_publ_section_title
;
Synthese d'une nouvelle famille d'oxydes doubles: A~8~^+^ B~22~^5+^
O~59~ structure du compose a thallium et niobium
;
_publ_author_name                  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                398
_journal_page_last                 402
_cell_length_a                     7.51(2)
_cell_length_b                     7.51(2)
_cell_length_c                     43.29(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2114.5
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'R -3 m H'
_symmetry_Int_Tables_number        166
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  O2-   -2.000
  Tl1+   1.000
  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+   9 d 0.5 0. 0.5 1.  0 d
  Nb2   Nb5+   6 c 0. 0. 0.0996(1) 1.  0 d
  Nb3   Nb5+  18 h 0.4992(2) -0.4992(2) 0.3042 1.  0 d
  O1    O2-   18 h 0.5234(10) -0.5234(10) 0.3528(3) 1.  0 d
  O2    O2-   18 h 0.5431(10) -0.5431(10) 0.2645(3) 1.  0 d
  O3    O2-   18 h 0.2162(10) -0.2162(10) 0.3032(3) 1.  0 d
  O4    O2-   18 h 0.2098(12) -0.2098(12) 0.4923(4) 1.  3 d
  O5    O2-   18 h 0.2120(11) -0.2120(11) 0.7893(3) 1.  0 d
  Tl1   Tl1+   6 c 0. 0. 0.2799(1) 0.8  0 d
  Tl2   Tl1+  18 h 0.1315(12) -0.1315(12) 0.4350(4) 0.04  0 d
  Tl3   Tl1+  18 h 0.0783(15) -0.0783(15) 0.4427(4) 0.12  0 d
  Tl4   Tl1+  18 h -0.0472(15) 0.0472(15) 0.4553(4) 0.17  0 d
  H1    H1+   18 h -1. -1. -1. 0.25  0 dum
_refine_ls_R_factor_all            0.07