#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001422.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_1001422
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.8/0.2/6.9)
;
_chemical_formula_structural       'Y Ba2 (Cu0.93 Fe0.05)3 O6.92'
_chemical_formula_sum              'Ba2 Cu2.79 Fe.15 O6.92 Y'
_publ_section_title
;
Crystallographic study of tetragonal, superconducting
YBa~2~(Cu~0.93~Fe~0.05~)~3~O~7~
;
loop_
_publ_author_name
  'Roth, G'
  'Heger, G'
  'Renker, B'
  'Pannetier, J'
  'Caignaert, V'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Zeitschrift fuer Physik, B (1984-)'
_journal_coden_ASTM                ZPCMDN
_journal_volume                    71
_journal_year                      1988
_journal_page_first                43
_journal_page_last                 52
_cell_length_a                     3.863(1)
_cell_length_b                     3.863(1)
_cell_length_c                     11.626(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       173.5
_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+   2.330
  Fe2+   2.330
  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 0.1861(3) 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 0.86  0 d
  Fe1   Fe2+   1 a 0. 0. 0. 0.1  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3574(2) 0.97  0 d
  Fe2   Fe2+   2 g 0. 0. 0.3574(2) 0.03  0 d
  O1    O2-    2 f 0. 0.5 0. 0.50(3)  0 d
  O2    O2-    4 i 0.5 0. 0.3782(2) 1.  0 d
  O3    O2-    2 g 0. 0. 0.1573(3) 0.96  0 d
_refine_ls_R_factor_all            0.036