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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001677.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_1001677
_chemical_name_systematic          'Lanthanum barium copper oxide (1/2/3/6.7)'
_chemical_formula_structural       'La Ba2 Cu3 O6.7'
_chemical_formula_sum              'Ba2 Cu3 La O6.7'
_publ_section_title
;
A preliminary X-ray diffraction study of the tetragonal superconducting
oxide La Ba2 Cu3 O7-d
;
loop_
_publ_author_name
  'Hervieu, M'
  'Nguyen, N'
  'Michel, C'
  'Deslandes, F'
  'Raveau, B'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    305
_journal_year                      1987
_journal_page_first                1063
_journal_page_last                 1068
_cell_length_a                     3.895
_cell_length_b                     3.895
_cell_length_c                     11.727
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       177.9
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Ba2+   2.000
  Cu2+   2.130
  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+   1 d 0.5 0.5 0.5 1.  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1846(5) 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3521(3) 1.  0 d
  O1    O2-    2 g 0. 0. 0.1720(4) 0.325  0 d
  O2    O2-    4 i 0. 0.5 0.3849(5) 1.  0 d
  O3    O2-    2 f 0.5 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.059