#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008672.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_1008672
_chemical_name_systematic          'Lithium niobium oxide (0.8/1/2)'
_chemical_formula_structural       'Li0.795 Nb O2'
_chemical_formula_sum            'Li0.795 Nb O2'
_[local]_cod_chemical_formula_sum_orig 'Li.795 Nb O2'
_publ_section_title
;
Structure and physical properties of Li(1-x) Nb O2 single crystals
;
loop_
_publ_author_name
  'Bordet, P'
  'Moshopoulou, E'
  'Liesert, S'
  'Capponi, J J'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    235
_journal_year                      1994
_journal_page_first                745
_journal_page_last                 746
_cell_length_a                     2.9239(4)
_cell_length_b                     2.9239(4)
_cell_length_c                     20.91299(200)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       154.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Nb3+   3.205
  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+   1 a 0. 0. 0. 1.  0 d
  Li2   Li1+   1 b 0. 0. 0.5 0.5(1)  0 d
  Li3   Li1+   2 c 0. 0. 0.248(6) 0.84(7)  0 d
  Nb1   Nb3+   2 d 0.3333 0.6667 0.3741(2) 1.  0 d
  Nb2   Nb3+   2 d 0.3333 0.6667 0.8755(2) 1.  0 d
  O1    O2-    2 d 0.3333 0.6667 0.058(1) 1.  0 d
  O2    O2-    2 d 0.3333 0.6667 0.680(1) 1.  0 d
  O3    O2-    2 d 0.3333 0.6667 0.188(1) 1.  0 d
  O4    O2-    2 d 0.3333 0.6667 0.572(1) 1.  0 d
_refine_ls_R_factor_all            0.023