#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000173.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_1000173
_chemical_name_systematic          'Caesium diniobium pentaoxide fluoride'
_chemical_formula_structural       'Cs Nb2 O5 F'
_chemical_formula_sum              'Cs F Nb2 O5'
_publ_section_title
;
Localisation des cations monovalents dans les pyrochlores A B~2~ X~6~
(A = Rb, Cs, Tl): Mise en evidence de nouvelles positions
cristallographiques dans le cas du thallium
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_[local]_cod_cif_authors_sg_H-M  'F d -3 m Z'
loop_
_publ_author_name
  'Ory, G'
  'Fourquet, J L'
  'Jacoboni, C'
  'Miranday, J P'
  'de Pape, R'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    273
_journal_year                      1971
_journal_page_first                747
_journal_page_last                 750
_cell_length_a                     10.525(3)
_cell_length_b                     10.525(3)
_cell_length_c                     10.525(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1165.9
_cell_formula_units_Z              8
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/4-y,1/4-z'
  '1/4-x,y,1/4-z'
  '1/4-x,1/4-y,z'
  'y,z,x'
  '1/4-y,1/4-z,x'
  'y,1/4-z,1/4-x'
  '1/4-y,z,1/4-x'
  'z,x,y'
  '1/4-z,x,1/4-y'
  '1/4-z,1/4-x,y'
  'z,1/4-x,1/4-y'
  'x,z,y'
  'x,1/4-z,1/4-y'
  '1/4-x,1/4-z,y'
  '1/4-x,z,1/4-y'
  'y,x,z'
  '1/4-y,x,1/4-z'
  'y,1/4-x,1/4-z'
  '1/4-y,1/4-x,z'
  'z,y,x'
  '1/4-z,1/4-y,x'
  '1/4-z,y,1/4-x'
  'z,1/4-y,1/4-x'
  '-x,-y,-z'
  '-x,3/4+y,3/4+z'
  '3/4+x,-y,3/4+z'
  '3/4+x,3/4+y,-z'
  '-y,-z,-x'
  '3/4+y,3/4+z,-x'
  '-y,3/4+z,3/4+x'
  '3/4+y,-z,3/4+x'
  '-z,-x,-y'
  '3/4+z,-x,3/4+y'
  '3/4+z,3/4+x,-y'
  '-z,3/4+x,3/4+y'
  '-x,-z,-y'
  '-x,3/4+z,3/4+y'
  '3/4+x,3/4+z,-y'
  '3/4+x,-z,3/4+y'
  '-y,-x,-z'
  '3/4+y,-x,3/4+z'
  '-y,3/4+x,3/4+z'
  '3/4+y,3/4+x,-z'
  '-z,-y,-x'
  '3/4+z,3/4+y,-x'
  '3/4+z,-y,3/4+x'
  '-z,3/4+y,3/4+x'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,3/4-y,3/4-z'
  '1/2+x,1/4-y,3/4-z'
  '1/2+x,3/4-y,1/4-z'
  '1/4-x,1/2+y,3/4-z'
  '3/4-x,y,3/4-z'
  '3/4-x,1/2+y,1/4-z'
  '1/4-x,3/4-y,1/2+z'
  '3/4-x,1/4-y,1/2+z'
  '3/4-x,3/4-y,z'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  '1/4-y,3/4-z,1/2+x'
  '3/4-y,1/4-z,1/2+x'
  '3/4-y,3/4-z,x'
  'y,3/4-z,3/4-x'
  '1/2+y,1/4-z,3/4-x'
  '1/2+y,3/4-z,1/4-x'
  '1/4-y,1/2+z,3/4-x'
  '3/4-y,z,3/4-x'
  '3/4-y,1/2+z,1/4-x'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '1/4-z,1/2+x,3/4-y'
  '3/4-z,x,3/4-y'
  '3/4-z,1/2+x,1/4-y'
  '1/4-z,3/4-x,1/2+y'
  '3/4-z,1/4-x,1/2+y'
  '3/4-z,3/4-x,y'
  'z,3/4-x,3/4-y'
  '1/2+z,1/4-x,3/4-y'
  '1/2+z,3/4-x,1/4-y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  'x,3/4-z,3/4-y'
  '1/2+x,1/4-z,3/4-y'
  '1/2+x,3/4-z,1/4-y'
  '1/4-x,3/4-z,1/2+y'
  '3/4-x,1/4-z,1/2+y'
  '3/4-x,3/4-z,y'
  '1/4-x,1/2+z,3/4-y'
  '3/4-x,z,3/4-y'
  '3/4-x,1/2+z,1/4-y'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '1/4-y,1/2+x,3/4-z'
  '3/4-y,x,3/4-z'
  '3/4-y,1/2+x,1/4-z'
  'y,3/4-x,3/4-z'
  '1/2+y,1/4-x,3/4-z'
  '1/2+y,3/4-x,1/4-z'
  '1/4-y,3/4-x,1/2+z'
  '3/4-y,1/4-x,1/2+z'
  '3/4-y,3/4-x,z'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  '1/4-z,3/4-y,1/2+x'
  '3/4-z,1/4-y,1/2+x'
  '3/4-z,3/4-y,x'
  '1/4-z,1/2+y,3/4-x'
  '3/4-z,y,3/4-x'
  '3/4-z,1/2+y,1/4-x'
  'z,3/4-y,3/4-x'
  '1/2+z,1/4-y,3/4-x'
  '1/2+z,3/4-y,1/4-x'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,1/4+y,1/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2-x,1/4+y,3/4+z'
  '3/4+x,1/2-y,1/4+z'
  '1/4+x,-y,1/4+z'
  '1/4+x,1/2-y,3/4+z'
  '3/4+x,1/4+y,1/2-z'
  '1/4+x,3/4+y,1/2-z'
  '1/4+x,1/4+y,-z'
  '-y,1/2-z,1/2-x'
  '1/2-y,-z,1/2-x'
  '1/2-y,1/2-z,-x'
  '3/4+y,1/4+z,1/2-x'
  '1/4+y,3/4+z,1/2-x'
  '1/4+y,1/4+z,-x'
  '-y,1/4+z,1/4+x'
  '1/2-y,3/4+z,1/4+x'
  '1/2-y,1/4+z,3/4+x'
  '3/4+y,1/2-z,1/4+x'
  '1/4+y,-z,1/4+x'
  '1/4+y,1/2-z,3/4+x'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  '3/4+z,1/2-x,1/4+y'
  '1/4+z,-x,1/4+y'
  '1/4+z,1/2-x,3/4+y'
  '3/4+z,1/4+x,1/2-y'
  '1/4+z,3/4+x,1/2-y'
  '1/4+z,1/4+x,-y'
  '-z,1/4+x,1/4+y'
  '1/2-z,3/4+x,1/4+y'
  '1/2-z,1/4+x,3/4+y'
  '-x,1/2-z,1/2-y'
  '1/2-x,-z,1/2-y'
  '1/2-x,1/2-z,-y'
  '-x,1/4+z,1/4+y'
  '1/2-x,3/4+z,1/4+y'
  '1/2-x,1/4+z,3/4+y'
  '3/4+x,1/4+z,1/2-y'
  '1/4+x,3/4+z,1/2-y'
  '1/4+x,1/4+z,-y'
  '3/4+x,1/2-z,1/4+y'
  '1/4+x,-z,1/4+y'
  '1/4+x,1/2-z,3/4+y'
  '-y,1/2-x,1/2-z'
  '1/2-y,-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '3/4+y,1/2-x,1/4+z'
  '1/4+y,-x,1/4+z'
  '1/4+y,1/2-x,3/4+z'
  '-y,1/4+x,1/4+z'
  '1/2-y,3/4+x,1/4+z'
  '1/2-y,1/4+x,3/4+z'
  '3/4+y,1/4+x,1/2-z'
  '1/4+y,3/4+x,1/2-z'
  '1/4+y,1/4+x,-z'
  '-z,1/2-y,1/2-x'
  '1/2-z,-y,1/2-x'
  '1/2-z,1/2-y,-x'
  '3/4+z,1/4+y,1/2-x'
  '1/4+z,3/4+y,1/2-x'
  '1/4+z,1/4+y,-x'
  '3/4+z,1/2-y,1/4+x'
  '1/4+z,-y,1/4+x'
  '1/4+z,1/2-y,3/4+x'
  '-z,1/4+y,1/4+x'
  '1/2-z,3/4+y,1/4+x'
  '1/2-z,1/4+y,3/4+x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  Nb5+   5.000
  O2-   -2.000
  F1-   -1.000
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+  32 e 0.385(3) 0.385(3) 0.385(3) 0.25  0 d
  Nb1   Nb5+  16 c 0. 0. 0. 1.  0 d
  O1    O2-   48 f 0.318(5) 0.125 0.125 0.8333  0 d
  F1    F1-   48 f 0.318(5) 0.125 0.125 0.1667  0 d
_refine_ls_R_factor_all            0.06
_cod_database_code 1000173