#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001505.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_1001505
_chemical_name_systematic
;
Lithium niobium tellurium(VI) oxide (1.75/1.75/0.25/6)
;
_chemical_formula_structural       'Li1.75 Nb1.75 Te0.25 O6'
_chemical_formula_sum            'Li1.75 Nb1.75 O6 Te0.25'
_[local]_cod_chemical_formula_sum_orig 'Li1.75 Nb1.75 O6 Te.25'
_publ_section_title
;
Lithium defect and ordering phenomena in the new LiNbO~3~ like mixed
tellurates: Li~2-x~(Zr^4+^,Nb^5+^,Te^6+^)~2~O~6~ (x<0.5)
;
_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
  'Archaimbault, F'
  'Choisnet, J'
  'Rulmont, A'
  'Tarte, P'
_journal_name_full                 'Materials Chemistry and Physics'
_journal_coden_ASTM                MCHPDR
_journal_volume                    30
_journal_year                      1992
_journal_page_first                245
_journal_page_last                 252
_cell_length_a                     5.148(3)
_cell_length_b                     5.148(3)
_cell_length_c                     13.763(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       315.9
_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
  Te6+   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. 0.29(1) 0.875  0 d
  Nb1   Nb5+   6 a 0. 0. 0.984(1) 0.875  0 d
  Te1   Te6+   6 a 0. 0. 0.984(1) 0.125  0 d
  O1    O2-   18 b 0.063(2) 0.369(1) 0.683(1) 1.  0 d
_refine_ls_R_factor_all            0.047