#------------------------------------------------------------------------------
#$Date: 2025-08-18 13:21:50 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301771 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007081.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_1007081
loop_
_publ_author_name
'Grenier, J C'
'Martin, C'
'Durif, A'
_publ_section_title
;
Etude cristallographique des orthoniobates et orthotantalates de lithium
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              316
_journal_page_last               320
_journal_volume                  87
_journal_year                    1964
_chemical_formula_structural     'Li3 Nb O4'
_chemical_formula_sum            'Li3 Nb O4'
_chemical_name_systematic        'Trilithium niobium oxide'
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.429(2)
_cell_length_b                   8.429(2)
_cell_length_c                   8.429(2)
_cell_volume                     598.9
_cod_database_code               1007081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,-z
-y,z,-x
-z,x,-y
-x,-y,z
-y,-z,x
-z,-x,y
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
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
Nb1 Nb5+ 8 c 0.14 0.14 0.14 1. 0 d
Li1 Li1+ 24 f 0.375 0.375 0.125 1. 0 d
O1 O2- 8 c 0.39 0.39 0.39 1. 0 d
O2 O2- 24 f 0.35 0.13 0.115 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Li1+ 1.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139036398