data_1001255
_chemical_name_systematic          'Caesium niobium oxide (3/5.96/16.4)'
_chemical_formula_structural       'Cs3 Nb5.96 O16.4'
_chemical_formula_sum              'Cs3 Nb5.96 O16.4'
_publ_section_title
;
Synthese et Structure d'un Niobate de Cesium non Stoechiometrique,
Cs~3~ Nb~5.96~ O~16.4~
;
loop_
_publ_author_name
  'Saine, M C'
  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    39
_journal_year                      1983
_journal_page_first                1153
_journal_page_last                 1156
_cell_length_a                     18.315(3)
_cell_length_b                     24.506(4)
_cell_length_c                     7.296(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3274.6
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'A m a m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2-x,y,z'
  '1/2+x,-y,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2+x,-y,-z'
  '1/2-x,y,-z'
  'x,1/2+y,1/2+z'
  '-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'
  '-x,1/2-y,1/2-z'
  '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
  Cs1+   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
  Nb1   Nb5+  16 h 0.08099(3) 0.11397(2) 0.24915(8) 1.  0 d
  Nb2   Nb5+   4 c 0.25 0.57715(4) 0. 1.  0 d
  Nb3   Nb5+   4 a 0. 0. 0. 1.  0 d
  Nb4   Nb5+   8 f 0.08869(3) 0.86907(3) 0. 1.  0 d
  Nb5   Nb5+   8 f 0.16522(5) 0.72453(3) 0. 1.  0 d
  Nb6   Nb5+   8 g 0.25 0.33381(6) 0.20729(23) 0.51  0 d
  Nb7   Nb5+  16 h 0.23709(12) 0.33539(11) 0.24895(38) 0.175  0 d
  Nb8   Nb5+   8 g 0.25 0.34215(22) 0.28934(87) 0.1  0 d
  Cs1   Cs1+   8 g 0.25 0.17463(6) 0.0282(4) 0.5  0 d
  Cs2   Cs1+   8 f 0.09713(4) 0.45458(3) 0. 1.  0 d
  Cs3   Cs1+   8 f 0.04993(4) 0.27127(3) 0. 1.  0 d
  Cs4   Cs1+   4 c 0.25 -0.00615(6) 0. 1.  0 d
  O1    O2-    8 f 0.1092(4) 0.1327(4) 0. 1.  0 d
  O2    O2-    8 f 0.0478(4) 0.6119(4) 0. 1.  0 d
  O3    O2-   16 h 0.0479(3) 0.0432(2) 0.1901(7) 1.  0 d
  O4    O2-   16 h -0.0212(3) 0.1424(2) 0.1882(7) 1.  0 d
  O5    O2-   16 h 0.1758(3) 0.5896(3) 0.1928(8) 1.  0 d
  O6    O2-   16 h 0.1154(3) 0.6943(3) 0.1941(8) 1.  0 d
  O7    O2-    8 f 0.0810(4) 0.9466(2) 0. 1.  0 d
  O8    O2-    4 c 0.25 0.6726(3) 0. 1.  0 d
  O9    O2-    4 c 0.25 0.5074(5) 0. 1.  0 d
  O10   O2-    8 f 0.1166(15) 0.7900(6) 0. 1.  0 d
  O11   O2-   16 h 0.3264(4) 0.3744(5) 0.3013(20) 1.  0 d
  O12   O2-    8 g 0.25 0.2631(3) 0.3158(15) 1.  0 d
  O13   O2-    8 f 0.2137(17) 0.3243(12) 0. 0.4  0 d
_refine_ls_R_factor_all            0.04