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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001354.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_1001354
_chemical_name_systematic
;
Lithium copper titanium niobium oxide (1.33/2.67/2.67/1.33/12)
;
_chemical_formula_structural       'Li (Cu2.67 Li.33) (Ti2.67 Nb1.33) O12'
_chemical_formula_sum              'Cu2.67 Li1.33 Nb1.33 O12 Ti2.67'
_publ_section_title
;
New substituted copper titanates with the Ca Cu~3~ Ti~4~ O~12~
structure: Li (Cu~3-x~ Li~x~) (Ti~3-x~ M~1+x~) O~12~ (M(V)=Nb:
12<x<.33; M(V)=Ta: x=.33)
;
loop_
_publ_author_name
  'Mouron, P'
  'Choisnet, J'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    66
_journal_year                      1987
_journal_page_first                311
_journal_page_last                 317
_cell_length_a                     7.4314(3)
_cell_length_b                     7.4314(3)
_cell_length_c                     7.4314(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       410.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m -3'
_symmetry_Int_Tables_number        204
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  'y,z,x'
  '-y,-z,x'
  'y,-z,-x'
  '-y,z,-x'
  'z,x,y'
  '-z,x,-y'
  '-z,-x,y'
  'z,-x,-y'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '-y,-z,-x'
  'y,z,-x'
  '-y,z,x'
  'y,-z,x'
  '-z,-x,-y'
  'z,-x,y'
  'z,x,-y'
  '-z,x,y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2-y,1/2-z,1/2+x'
  '1/2+y,1/2-z,1/2-x'
  '1/2-y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2+y'
  '1/2-z,1/2+x,1/2-y'
  '1/2-z,1/2-x,1/2+y'
  '1/2+z,1/2-x,1/2-y'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2+y,1/2+z,1/2-x'
  '1/2-y,1/2+z,1/2+x'
  '1/2+y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2-y'
  '1/2+z,1/2-x,1/2+y'
  '1/2+z,1/2+x,1/2-y'
  '1/2-z,1/2+x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Cu2+   2.000
  Ti4+   4.000
  Nb5+   5.000
  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+  24 g 0.11(1) 0.06(1) 0. 0.08  0 d
  Cu1   Cu2+   6 b 0. 0.5 0.5 0.89  0 d
  Li2   Li1+   6 b 0. 0.5 0.5 0.11  0 d
  Ti1   Ti4+   8 c 0.25 0.25 0.25 0.67  0 d
  Nb1   Nb5+   8 c 0.25 0.25 0.25 0.33  0 d
  O1    O2-   24 g 0.310(1) 0.180(1) 0. 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1001354