#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008426.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_1008426
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.8/.2/7.1)
;
_chemical_formula_structural       'Y Ba2 Cu2.77 Fe.23 O7.13'
_chemical_formula_sum            'Ba2 Cu2.77 Fe0.23 O7.13 Y'
_[local]_cod_chemical_formula_sum_orig 'Ba2 Cu2.77 Fe.23 O7.13 Y'
_publ_section_title
;
Neutron and electron diffraction study of Y Ba~2~ Cu2~2~ CU1~.77~
Fe~.23~ O~7.13~
;
loop_
_publ_author_name
  'Bordet, P'
  'Hodeau, J L'
  'Strobel, P'
  'Marezio, M'
  'Santoro, A'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    66
_journal_year                      1988
_journal_page_first                435
_journal_page_last                 439
_cell_length_a                     3.8674(0)
_cell_length_b                     3.8674(0)
_cell_length_c                     11.6687(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       174.5
_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
  Y3+    3.000
  Ba2+   2.000
  Cu2+   2.500
  Fe4+   3.500
  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
  Y1    Y3+    1 d 0.5 0.5 0.5 1.  0 d
  Ba1   Ba2+   2 h 0.5 0.5 0.1855(1) 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 0.77(3)  0 d
  Fe1   Fe4+   1 a 0. 0. 0. 0.23(3)  0 d
  Cu2   Cu2+   2 g 0. 0. 0.35655(9) 1.  0 d
  O1    O2-    2 g 0. 0. 0.1575(2) 1.  0 d
  O2    O2-    4 i 0.5 0. 0.37803(8) 1.  0 d
  O3    O2-    2 f 0. 0.5 0. 0.564(6)  0 d
_refine_ls_R_factor_all            0.0285
_cod_database_code 1008426