#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/11/1001171.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_1001171
_chemical_name_systematic          'Caesium niobium oxide (2/4/11)'
_chemical_formula_structural       'Cs2 Nb4 O11'
_chemical_formula_sum              'Cs2 Nb4 O11'
_publ_section_title
;
Structure du Niobate de Cesium Cs~2~ Nb~4~ O~11~
;
loop_
_publ_author_name                  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    37
_journal_year                      1981
_journal_page_first                641
_journal_page_last                 643
_cell_length_a                     10.484(2)
_cell_length_b                     28.898(4)
_cell_length_c                     7.464(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2261.3
_cell_formula_units_Z              8
_exptl_crystal_density_meas        4.78
_symmetry_space_group_name_H-M     'P 2 n n'
_symmetry_Int_Tables_number        34
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-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
  Cs1+   1.000
  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 ? 0.0879(2) 0.0752(1) -0.0021(2) 1.  0 d
  Cs2   Cs1+   4 ? 0.1084(2) 0.3080(1) -0.0089(2) 1.  0 d
  Cs3   Cs1+   4 ? 0.3777(2) 0.0753(1) 0.4983(3) 1.  0 d
  Cs4   Cs1+   4 ? 0.3566(3) 0.3082(1) 0.4958(3) 1.  0 d
  Nb1   Nb5+   4 ? 0.4939(2) 0.3752(1) 0.0025(2) 1.  0 d
  Nb2   Nb5+   4 ? 0.2253(2) 0.1873(1) 0.2309(2) 1.  0 d
  Nb3   Nb5+   4 ? 0.7422(2) 0.3106(1) 0.2340(2) 1.  0 d
  Nb4   Nb5+   4 ? 0.2309(2) 0.4384(1) 0.2461(2) 1.  0 d
  Nb5   Nb5+   2 ? 0.5 0. 0. 1.  0 d
  Nb6   Nb5+   2 ? -0.0400(1) 0. 0.5 1.  0 d
  Nb7   Nb5+   4 ? 0.4713(3) 0.1260(1) 0.0026(3) 1.  0 d
  Nb8   Nb5+   4 ? 0.4853(3) 0.2489(1) 0.0052(1) 1.  0 d
  Nb9   Nb5+   4 ? 0.7329(2) 0.0611(1) 0.2526(2) 1.  0 d
  O1    O2-    4 ? 0.0506(8) 0.3155(3) 0.5019(13) 1.  0 d
  O2    O2-    4 ? 0.0621(8) 0.0523(3) 0.5005(13) 1.  0 d
  O3    O2-    4 ? 0.1099(10) 0.4999(5) 0.2932(10) 1.  0 d
  O4    O2-    4 ? 0.1075(9) 0.1344(3) 0.3106(11) 1.  0 d
  O5    O2-    4 ? 0.1126(11) 0.2340(4) 0.3199(15) 1.  0 d
  O6    O2-    4 ? 0.0961(12) 0.4013(4) 0.3068(14) 1.  0 d
  O7    O2-    4 ? 0.1126(10) 0.1345(3) 0.6873(12) 1.  0 d
  O8    O2-    4 ? 0.1104(11) 0.2340(4) 0.6798(15) 1.  0 d
  O9    O2-    4 ? 0.0944(12) 0.40010(5) 0.6897(16) 1.  0 d
  O10   O2-    4 ? 0.1755(10) 0.1854(4) 0.0011(19) 1.  0 d
  O11   O2-    4 ? 0.1877(13) 0.4460(3) -0.0020(16) 1.  0 d
  O12   O2-    4 ? 0.3016(9) 0.1851(4) 0.4983(14) 1.  0 d
  O13   O2-    4 ? 0.2852(11) 0.4485(4) 0.5011(20) 1.  0 d
  O14   O2-    4 ? 0.3589(11) 0.1394(3) 0.1774(13) 1.  0 d
  O15   O2-    4 ? 0.3615(12) 0.2328(5) 0.1869(15) 1.  0 d
  O16   O2-    4 ? 0.3634(10) 0.3996(4) 0.1861(14) 1.  0 d
  O17   O2-    4 ? 0.3580(12) 0.4998(5) 0.1944(17) 1.  0 d
  O18   O2-    4 ? 0.3537(11) 0.1393(4) 0.8240(13) 1.  0 d
  O19   O2-    4 ? 0.3652(9) 0.2330(4) 0.8124(13) 1.  0 d
  O20   O2-    4 ? 0.3635(12) 0.3994(4) 0.8163(15) 1.  0 d
  O21   O2-    4 ? 0.4072(15) 0.0500(4) 0.0013(26) 1.  0 d
  O22   O2-    4 ? 0.4254(12) 0.3164(5) 0.0028(23) 1.  0 d
_refine_ls_R_factor_all            0.042
_cod_database_code 1001171