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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/11/7221101.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_7221101
loop_
_publ_author_name
'Legagneur, V.'
'le Gal la Salle, A.'
'Verbaere, A.'
'Guyomard, D.'
'Piffard, Y.'
_publ_section_title
;
 New layered vanadium oxides My H1-y V3 O8 . n(H2 O) (M = Li, Na,
 K)obtained by oxidation of the precursor H2 V3 O8
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2805
_journal_page_last               2810
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'H1.28 Na1.29 O8.64 V3'
_chemical_name_systematic        'Na1.29 (V3 O8) (H2 O)0.64'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.058
_cell_length_b                   3.6078
_cell_length_c                   9.3619
_cell_volume                     745.028
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Legagneur_JMACEP_2000_1708.cif
_cod_data_source_block           H1.28Na1.29O8.64V3
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,y,-x)'
_cod_database_code               7221101
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x,y+1/2,-z
-x,-y,-z
-x-1/2,y,z-1/2
x-1/2,y-1/2,-z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
V1 V+5 0.0394 0.25 0.1196 1 0.0
V2 V+5 0.8734 0.25 0.0461 1 0.0
Na5 Na+1 0.806 0.75 0.416 0.27 0.0
O5 O-2 0.8278 0.25 0.166 1 0.0
O6 O-2 0.8404 0.25 0.889 1 0.0
Na2 Na+1 0.79 0.25 0.423 0.35 0.0
Na4 Na+1 0.811 0.75 0.39 0.18 0.0
O7 O-2 0.5177 0.75 0.925 1 0.0
V3 V+5 0.4579 0.75 0.0964 1 0.0
O10 O-2 0.755 0.75 0.363 0.22 0.0
O3 O-2 0.1054 0.25 0.978 1 0.0
O9 O-2 0.807 0.75 0.65 0.42 0.0
O1 O-2 0.9614 0.25 0.9269 1 0.0
O4 O-2 0.9442 0.25 0.213 1 0.0
Na3 Na+1 0.827 0.75 0.713 0.18 0.0
O8 O-2 0.3869 0.75 0.037 1 0.0
Na1 Na+1 0.834 0.25 0.651 0.31 0.0
O2 O-2 0.0841 0.25 0.276 1 0.0
