#------------------------------------------------------------------------------
#$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/12/1001280.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_1001280
_chemical_name_systematic          'THALLIUM TANTALUM TITANIUM OXIDE'
_chemical_formula_structural       'TL TI TA O5'
_chemical_formula_sum              'O5 Ta Ti Tl'
_publ_section_title
;
Les oxydes A Ti M O~5~: echangeures cationiques
;
loop_
_publ_author_name
  'Rebbah, A'
  'Desgardin, G'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    14
_journal_year                      1979
_journal_page_first                1125
_journal_page_last                 1131
_cell_length_a                     6.444(4)
_cell_length_b                     3.801(1)
_cell_length_c                     18.86(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       462.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        7.34
_symmetry_space_group_name_H-M     'P n m a'
_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'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl1+   1.000
  Ti4+   4.000
  Ta5+   5.000
  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
  Tl1   Tl1+   4 c 0.772(3) 0.25 0.8003(7) 1.  0 d
  Ti1   Ti4+   4 c 0.313(5) 0.25 0.0307(6) 0.75  0 d
  Ta1   Ta5+   4 c 0.313(5) 0.25 0.0307(6) 0.25  0 d
  Ti2   Ti4+   4 c 0.764(4) 0.25 0.1097(6) 0.25  0 d
  Ta2   Ta5+   4 c 0.764(4) 0.25 0.1097(6) 0.75  0 d
  O1    O2-    4 c 0.076(6) 0.25 0.078(3) 1.  0 d
  O2    O2-    4 c 0.656(8) 0.25 0.001(4) 1.  0 d
  O3    O2-    4 c 0.481(8) 0.25 0.119(4) 1.  0 d
  O4    O2-    4 c 0.835(6) 0.25 0.202(3) 1.  0 d
  O5    O2-    4 c 0.240(8) 0.25 0.921(4) 1.  0 d
_cod_database_code 1001280