#------------------------------------------------------------------------------
#$Date: 2010-03-31 16:32:11 +0300 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001687.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_1001687
_chemical_name_systematic          'Sodium vanadium oxide (1/6/11)'
_chemical_formula_structural       'Na V6 O11'
_chemical_formula_sum              'Na O11 V6'
_publ_section_title
;
Synthese et structure cristalline de Na V6 O11
;
loop_
_publ_author_name
  'De Roy, M E'
  'Besse, J P'
  'Chevalier, R'
  'Gasperin, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    67
_journal_year                      1987
_journal_page_first                185
_journal_page_last                 189
_cell_length_a                     5.699(1)
_cell_length_b                     5.699(1)
_cell_length_c                     13.07(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       367.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -6 2 c'
_symmetry_Int_Tables_number        190
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V3+    3.000
  V4+    4.000
  Na1+   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
  V1    V3+   12 i 0.5050(9) 0.0135(2) .0000(3) 0.5  0 d
  V2    V4+    2 c 0.3333 0.6667 0.25 1.  0 d
  V3    V4+    4 e 0. 0. 0.1477(1) 1.  0 d
  Na1   Na1+   2 d 0.6667 0.3333 0.25 1.  0 d
  O1    O2-   12 i 0.3408(5) 0.173(1) 0.0804(2) 1.  0 d
  O2    O2-    6 h 0.147(3) 0.3051(6) 0.25 1.  0 d
  O3    O2-    4 f 0.3333 0.6667 0.0902(3) 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1001687