#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/11/1001131.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_1001131
_chemical_name_systematic          'Caesium dititanium niobium oxide'
_chemical_formula_structural       'Cs Ti2 Nb O7'
_chemical_formula_sum              'Cs Nb O7 Ti2'
_publ_section_title
;
A Layer Structure: The Titanoniobate Cs Ti~2~ Nb O~7~
;
loop_
_publ_author_name
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    32
_journal_year                      1980
_journal_page_first                161
_journal_page_last                 165
_cell_length_a                     9.326
_cell_length_b                     18.412
_cell_length_c                     3.798
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       652.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.44
_symmetry_space_group_name_H-M     'P n a m'
_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,-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Ti4+   4.000
  Nb5+   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
  Cs1   Cs1+   4 c 0.2921 0.2117 0.75 1.  0 d
  Ti1   Ti4+   4 c 0.9538 0.0629 0.25 0.8  0 d
  Ti2   Ti4+   4 c 0.26 0.0209 0.25 0.9  0 d
  Ti3   Ti4+   4 c 0.6198 0.1159 0.25 0.3  0 d
  Nb1   Nb5+   4 c 0.9538 0.0629 0.25 0.2  0 d
  Nb2   Nb5+   4 c 0.26 0.0209 0.25 0.1  0 d
  Nb3   Nb5+   4 c 0.6198 0.1159 0.25 0.7  0 d
  O1    O2-    4 c 0.5361 0.2118 0.25 1.  0 d
  O2    O2-    4 c 0.8172 0.1411 0.25 1.  0 d
  O3    O2-    4 c 0.148 0.0982 0.25 1.  0 d
  O4    O2-    4 c 0.4305 0.0599 0.25 1.  0 d
  O5    O2-    4 c 0.2287 0.4983 0.25 1.  0 d
  O6    O2-    4 c 0.5478 0.5413 0.25 1.  0 d
  O7    O2-    4 c 0.8401 0.6 0.25 1.  0 d
_refine_ls_R_factor_all            0.074
_cod_database_code 1001131