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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001687.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
loop_
_publ_author_name
'De Roy, M E'
'Besse, J P'
'Chevalier, R'
'Gasperin, M'
_publ_section_title
;
Synthese et structure cristalline de Na V6 O11
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              185
_journal_page_last               189
_journal_paper_doi               10.1016/0022-4596(87)90353-7
_journal_volume                  67
_journal_year                    1987
_chemical_formula_structural     'Na V6 O11'
_chemical_formula_sum            'Na O11 V6'
_chemical_name_systematic        'Sodium vanadium oxide (1/6/11)'
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.699(1)
_cell_length_b                   5.699(1)
_cell_length_c                   13.07(1)
_cell_volume                     367.6
_refine_ls_R_factor_all          0.036
_cod_database_code               1001687
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
V4+ 4.000
Na1+ 1.000
O2- -2.000
