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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/42/4344259.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_4344259
loop_
_publ_author_name
'Muehle, C.'
'Dinnebier, R.E.'
'van Wuellen, L.'
'Schwering, G.'
'Jansen, M.'
_publ_section_title
;
 New insights into the structural and dynamical features of lithium
 hexaoxometallates Li7 M O6 (M = Nb, Ta, Sb, Bi)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              874
_journal_page_last               881
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Li7 Nb O6'
_chemical_name_systematic        'Li7 (Nb O6)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                117.003
_cell_angle_beta                 119.602
_cell_angle_gamma                63.257
_cell_formula_units_Z            1
_cell_length_a                   5.3793
_cell_length_b                   5.9194
_cell_length_c                   5.3792
_cell_volume                     126.936
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Muehle_INOCAJ_2004_1177.cif
_cod_data_source_block           Li7Nb1O6
_cod_original_cell_volume        126.9365
_cod_original_formula_sum        'Li7 Nb1 O6'
_cod_database_code               4344259
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Li3 Li+1 0.764 0.635 0.492 0.875 0.0
Li1 Li+1 0.488 0.353 0.121 0.875 0.0
O1 O-2 0.2294 0.2214 0.0824 1 0.0
O3 O-2 0.3726 0.7668 0.2291 1 0.0
Li2 Li+1 0.104 0.647 0.25 0.875 0.0
Nb1 Nb+5 0 0 0 1 0.0
Li4 Li+1 0.641 1.0404 0.324 0.875 0.0
O2 O-2 0.9136 0.2333 0.3716 1 0.0
