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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001097.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_1001097
_chemical_name_systematic
;
Lanthanum barium copper oxide (3.6/2.4/1.8/9.6)
;
_chemical_formula_structural       '(La0.6 Ba0.4)6 Cu1.8 O9.6'
_chemical_formula_sum              'Ba2.4 Cu1.8 La3.6 O9.6'
_publ_section_title
;
Les oxydes La~4-2x~ Ba~2+2x~ Cu~2-x~ O~10-2x~: Une structure inedite
constituee de groupements Cu O~4~ carres plans isoles
;
loop_
_publ_author_name
  'Michel, C'
  'Er-Rakho, L'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    39
_journal_year                      1981
_journal_page_first                161
_journal_page_last                 167
_cell_length_a                     6.862(1)
_cell_length_b                     6.862(1)
_cell_length_c                     5.871(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       276.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ba2+   2.000
  Cu2+   2.000
  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
  La1   La3+   2 b 0.5 0.5 0.5 0.6  0 d
  La2   La3+   4 g 0.1730(7) 0.673 0. 0.6  0 d
  Ba1   Ba2+   2 b 0.5 0.5 0.5 0.4  0 d
  Ba2   Ba2+   4 g 0.1730(7) 0.673 0. 0.4  0 d
  Cu1   Cu2+   2 c 0.5 0. 0.5 0.9  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    8 k 0.365(4) 0.865 0.276(3) 0.95  0 d
_refine_ls_R_factor_all            0.058
_cod_database_code 1001097