#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000233.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_1000233
_chemical_name_systematic          'Yttrium barium copper iron(III) oxide'
_chemical_formula_structural       'Y Ba Cu Fe O5'
_chemical_formula_sum              'Ba Cu Fe O5 Y'
_publ_section_title
;
Y Ba Cu Fe O~5+d~: A Novel Oxygen-Deficient Perovskite with a Layer
Structure
;
loop_
_publ_author_name
  'Er=Rakho, L'
  'Michel, C'
  'Lacorre, Ph'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    73
_journal_year                      1988
_journal_page_first                531
_journal_page_last                 535
_cell_length_a                     3.867
_cell_length_b                     3.867
_cell_length_c                     7.656
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       114.5
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4 m m'
_symmetry_Int_Tables_number        99
_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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Y3+    3.000
  Cu2+   2.000
  Fe3+   3.000
  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+   1 a 0. 0. 0.0226(22) 1.  0 d
  Y1    Y3+    1 a 0. 0. 0.5112(3) 1.  0 d
  Cu1   Cu2+   1 b 0.5 0.5 0.2738(5) 0.62  0 d
  Fe1   Fe3+   1 b 0.5 0.5 0.2738(5) 0.38  0 d
  Cu2   Cu2+   1 b 0.5 0.5 0.7387(6) 0.38  0 d
  Fe2   Fe3+   1 b 0.5 0.5 0.7387(6) 0.62  0 d
  O1    O2-    1 b 0.5 0.5 0.0149(23) 1.  0 d
  O2    O2-    2 c 0.5 0. 0.3331(9) 1.  0 d
  O3    O2-    2 c 0.5 0. 0.7028(9) 1.  0 d
_refine_ls_R_factor_all            0.17
_cod_database_code 1000233