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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000070.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_1000070
loop_
_publ_author_name
'Fourquet, J L'
'Le Bail, A'
'Gillet, P A'
_publ_section_title
;
Li Nb W O₆: Crystal structure of its two allotropic forms
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1163
_journal_page_last               1170
_journal_paper_doi               10.1016/0025-5408(88)90207-3
_journal_volume                  23
_journal_year                    1988
_chemical_formula_structural     'Li Nb W O6'
_chemical_formula_sum            'Li Nb O6 W'
_chemical_name_systematic        'Lithium niobium tungstate - $-beta'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.1562(9)
_cell_length_b                   5.1562(9)
_cell_length_c                   13.664(3)
_cell_volume                     314.6
_refine_ls_R_factor_all          0.1028
_cod_original_sg_symbol_H-M      'R 3 c H'
_cod_database_code               1000070
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+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
Li1 Li1+ 6 a 0. 0. 0.287(11) 0.5 0 d
Nb1 Nb5+ 6 a 0. 0. 0. 0.5 0 d
W1 W6+ 6 a 0. 0. 0. 0.5 0 d
O1 O2- 18 b 0.030(7) 0.295(11) 0.090(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Nb5+ 5.000
W6+ 6.000
O2- -2.000
