#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001585.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_1001585
_chemical_name_systematic
;
Bismuth barium lanthanum copper oxide (1.6/2.5/0.9/2/8.3)
;
_chemical_formula_structural       '(Bi1.59 La0.41) Ba2 (Ba0.5 La0.5) Cu2 O8.25'
_chemical_formula_sum              'Ba2.5 Bi1.59 Cu2 La.91 O8.25'
_publ_section_title
;
A 2212 bismuth cuprate with a non-modulated structure Bi~2-
x~La~x~Ba~2.5~La~0.5~Cu~2~O~8.25~
;
loop_
_publ_author_name
  'Hervieu, M'
  'Pham, A Q'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    209
_journal_year                      1993
_journal_page_first                449
_journal_page_last                 455
_cell_length_a                     3.938(1)
_cell_length_b                     3.938(1)
_cell_length_c                     31.213(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       484.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_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'
  '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+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,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-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  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
  Bi1   Bi3+   4 e 0.5 0.5 0.2057(3) 0.795(75)  0 d
  La1   La3+   4 e 0.5 0.5 0.2057(3) 0.205(75)  0 d
  Ba1   Ba2+   4 e 0. 0. 0.1184(3) 1.  0 d
  Ba2   Ba2+   2 a 0. 0. 0. 0.5  0 d
  La2   La3+   2 a 0. 0. 0. 0.5  0 d
  Cu1   Cu2+   4 e 0.5 0.5 0.0599(8) 1.  0 d
  O1    O2-    8 g 0.5 0. 0.053(3) 1.  0 d
  O2    O2-    4 e 0.5 0.5 0.697(2) 1.  0 d
  O3    O2-    4 e 0.5 0.5 0.136(3) 1.  0 d
  O4    O2-   32 o -1. -1. -1. 0.0156  0 dum
_refine_ls_R_factor_all            0.095