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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Lithium niobium tungstate - $-beta'
_chemical_formula_structural       'Li Nb W O6'
_chemical_formula_sum              'Li Nb O6 W'
_publ_section_title
;
Li Nb W O~6~: Crystal structure of its two allotropic forms
;
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 c H'
loop_
_publ_author_name
  'Fourquet, J L'
  'Le Bail, A'
  'Gillet, P A'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    23
_journal_year                      1988
_journal_page_first                1163
_journal_page_last                 1170
_cell_length_a                     5.1562(9)
_cell_length_b                     5.1562(9)
_cell_length_c                     13.664(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       314.6
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Nb5+   5.000
  W6+    6.000
  O2-   -2.000
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
_refine_ls_R_factor_all            0.1028
_cod_database_code 1000070
_journal_paper_doi 10.1016/0025-5408(88)90207-3