#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002666.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_2002666
_chemical_name_systematic          'Lithium dibarium dicopper copper(III) oxide'
_chemical_formula_structural       'Li Ba2 Cu3 O6'
_chemical_formula_sum              'Ba2 Cu3 Li O6'
_publ_section_title                'Notiz zur Kristallchemie von Li Ba2 Cu3 O6'
loop_
_publ_author_name
  'Tams, G'
  'Mueller-Buschbaum, Hk'
  'Lang, Ch'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    50
_journal_year                      1995
_journal_page_first                681
_journal_page_last                 683
_cell_length_a                     8.219(2)
_cell_length_b                     11.520(2)
_cell_length_c                     14.284(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1352.5
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F m m m'
_symmetry_Int_Tables_number        69
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-y,1/2+z'
  '1/2+x,1/2-y,z'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu3+   3.000
  Cu2+   2.000
  Li1+   1.000
  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
  Ba1   Ba2+   8 h 0. 0.2339(1) 0. 1.  0 d
  Ba2   Ba2+   8 f 0.25 0.25 0.25 1.  0 d
  Cu1   Cu3+   8 g 0.6875(2) 0. 0. 1.  0 d
  Cu2   Cu2+  16 n 0.3450(1) 0. 0.3452(1) 1.  0 d
  Li1   Li1+   8 i 0. 0. 0.3366(11) 1.  0 d
  O1    O2-   16 m 0. 0.113(5) 0.198(4) 1.  0 d
  O2    O2-   32 p 0.199(6) 0.891(1) 0.403(3) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.011(1) 0. 0. 0.013(1) 0. 0.013(1)
  Ba2   0.011(1) 0. 0. 0.015(1) 0. 0.014(1)
  Cu1   0.017(1) 0. 0. 0.024(1) 0. 0.018(1)
  Cu2   0.017(1) 0. 0.001(1) 0.025(1) 0. 0.021(1)
  Li1   0.018(7) 0. 0. 0.013(6) 0. 0.026(7)
  O1    0.019(2) 0. 0. 0.044(3) -0.007(3) 0.044(3)
  O2    0.031(2) -0.004(2) 0.004(2) 0.034(2) -0.001(2) 0.036(2)
_refine_ls_R_factor_all            0.11
_cod_database_code 2002666