#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001355.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_1001355
_chemical_name_systematic          'Thallium niobium uranium oxide (1/2/2/11.5)'
_chemical_formula_structural       'Tl Nb2 U2 O11.5'
_chemical_formula_sum              'Nb2 O11.5 Tl U2'
_publ_section_title
;
Synthese et structure de trois niobouranates d'ions monovalents: Tl
Nb~2~ U~2~ O~11.5~, K Nb U O~6~, et Rb Nb U O~6~
;
loop_
_publ_author_name                  'Gasperin, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    67
_journal_year                      1987
_journal_page_first                219
_journal_page_last                 224
_cell_length_a                     7.713(3)
_cell_length_b                     10.329(4)
_cell_length_c                     13.947(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1111.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m n b'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,-y,-z'
  '-x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,y,z'
  'x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  U6+    6.000
  Nb5+   5.000
  Tl1+   1.000
  O2-   -2.000
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
  U1    U6+    4 c 0.25 0.2046(1) 0.2105(1) 1.  0 d
  U2    U6+    4 c 0.25 0.8353(1) 0.7612(1) 1.  0 d
  Nb1   Nb5+   8 d 0.4992(2) 0.4609(1) 0.1090(1) 1.  0 d
  Tl1   Tl1+   8 d 0.0200(3) 0.8685(2) 0.0418(1) 0.5  0 d
  O1    O2-    4 c 0.25 0.1089(24) 0.1045(15) 1.  0 d
  O2    O2-    4 c 0.25 0.4047(22) 0.1178(15) 1.  0 d
  O3    O2-    4 c 0.25 0.4343(24) 0.6356(17) 1.  0 d
  O4    O2-    8 d 0.5306(20) 0.2903(14) 0.1715(12) 1.  0 d
  O5    O2-    4 c 0.25 0.5020(21) 0.8590(16) 1.  0 d
  O6    O2-    4 c 0.25 0.2321(21) 0.8386(15) 1.  0 d
  O7    O2-    4 c 0.25 0.8013(22) 0.1855(17) 1.  0 d
  O8    O2-    8 d 0.0349(19) 0.5791(13) 0.2195(11) 1.  0 d
  O9    O2-    8 d 0.0505(25) 0.6133(16) 0.0197(12) 0.75  0 d
_refine_ls_R_factor_all            0.067
_cod_database_code 1001355