#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004150.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_1004150
_chemical_name_systematic          'Thallium niobium oxide (8/27.2/72)'
_chemical_formula_structural       'Tl8 Nb27.2 O72'
_chemical_formula_sum              'Nb27.2 O72 Tl8'
_publ_section_title
;
Synthesis and crystal structure determination of Tl8 Nb27.2 O72 using
TEM and single-crystal x-ray diffraction
;
loop_
_publ_author_name
  'Dupont, L'
  'Hervieu, M'
  'Pelloquin, D'
  'Nowogrocki, G'
  'Touboul, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    135
_journal_year                      1998
_journal_page_first                282
_journal_page_last                 292
_cell_length_a                     7.534(7)
_cell_length_b                     12.992(12)
_cell_length_c                     15.555(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1522.6
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I m 2 m'
_symmetry_Int_Tables_number        44
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '-x,y,z'
  'x,y,-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-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nb5+   5.000
  O2-   -2.000
  Tl1+   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+   4 c 0. 0.5 0.1221(3) 1.  0 d
  Nb2   Nb5+   4 c 0. 0.4920(4) 0.3720(4) 1.  0 d
  Nb3   Nb5+   8 e 0.2538(5) 0.2408(4) 0.1288(3) 1.  0 d
  Nb4   Nb5+   8 e 0.2395(4) 0.7375(4) 0.1219(3) 1.  0 d
  Nb5   Nb5+   2 b 0. 0.654(1) 0.5 0.475  0 d
  Nb6   Nb5+   2 a 0. 0.3285(8) 0. 0.625  0 d
  Nb7   Nb5+   2 b 0. 0.3254(8) 0.5 0.5  0 d
  O1    O2-    4 c 0. 0.768(2) 0.104(2) 1.  0 d
  O2    O2-    4 c 0. 0.448(3) 0.246(1) 1.  0 d
  O3    O2-    8 e 0.187(2) 0.596(1) 0.141(1) 1.  0 d
  O4    O2-    2 a 0. 0.503(3) 0. 1.  0 d
  O5    O2-    4 c 0. 0.771(2) 0.395(1) 1.  0 d
  O6    O2-    2 b 0.5 0.010(3) 0. 1.  0 d
  O7    O2-    4 d 0.202(4) 0.205(2) 0. 1.  0 d
  O8    O2-    4 c 0. 0.205(2) 0.148(2) 1.  0 d
  O9    O2-    4 c 0. 0.204(2) 0.354(2) 1.  0 d
  O10   O2-    8 e 0.180(3) 0.381(1) 0.106(1) 1.  0 d
  O11   O2-    8 e 0.180(3) 0.381(1) 0.607(1) 1.  0 d
  O12   O2-    8 e 0.184(3) 0.595(1) 0.640(1) 1.  0 d
  O13   O2-    4 d 0.297(3) 0.705(2) 0. 1.  0 d
  O14   O2-    8 e 0.215(5) 0.764(2) 0.252(1) 1.  0 d
  Tl1   Tl1+   8 e 0.074(2) -0.007(2) 0.010(2) 0.06  0 d
  Tl2   Tl1+   8 e 0.029(2) -0.040(1) 0.010(1) 0.08  0 d
  Tl3   Tl1+   8 e 0.028(2) 0.0302(6) 0.009(1) 0.11  0 d
  Tl4   Tl1+   8 e 0.067(3) -0.013(2) 0.514(1) 0.06  0 d
  Tl5   Tl1+   8 e 0.024(2) -0.0412(6) 0.508(1) 0.14  0 d
  Tl6   Tl1+   8 e 0.037(3) 0.026(2) 0.515(2) 0.05  0 d
  Tl7   Tl1+   8 e 0.034(6) -0.036(3) 0.227(2) 0.05  0 d
  Tl8   Tl1+   8 e 0.020(9) -0.018(2) 0.266(2) 0.09  0 d
  Tl9   Tl1+   8 e -0.037(1) 0.0110(6) 0.2516(3) 0.36  0 d
_refine_ls_R_factor_all            0.097
_cod_database_code 1004150