#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008667.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_1008667
_chemical_name_systematic
;
Yttrium barium copper cobalt oxide (1/2/2.7/0.4/7.3)
;
_chemical_formula_structural
;
Y Ba2 (Cu0.66 Co0.34) (Cu1.995 Co0.005) O7.29
;
_chemical_formula_sum              'Ba2 Co.345 Cu2.655 O7.29 Y'
_publ_section_title
;
Electron- and powder neutron-diffraction studies of Y Ba2 (Cu1-y Coy)3
O6+x with 0.05< y< 0.33
;
loop_
_publ_author_name
  'Renevier, H'
  'Hodeau, J L'
  'Marezio, M'
  'Santoro, A'
_journal_name_full                 'Physica C (Amsterdam) (152,1988-)'
_journal_coden_ASTM                PHYCE6
_journal_volume                    220
_journal_year                      1994
_journal_page_first                143
_journal_page_last                 159
_cell_length_a                     3.8684(1)
_cell_length_b                     3.8684(1)
_cell_length_c                     11.6596(3)
_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
  Ba2+   2.000
  Y3+    3.000
  Cu2+   2.462
  Co3+   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+   2 h 0.5 0.5 0.1858(2) 1.  0 d
  Y1    Y3+    1 d 0.5 0.5 0.5 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 0.66(1)  0 d
  Co1   Co3+   1 a 0. 0. 0. 0.34(1)  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3580(2) 0.9975(105)  0 d
  Co2   Co3+   2 g 0. 0. 0.3580(2) 0.0025(105)  0 d
  O1    O2-    2 g 0. 0. 0.1559(2) 1.  0 d
  O2    O2-    4 i 0. 0.5 0.3768(1) 1.  0 d
  O3    O2-    2 f 0. 0.5 0. 0.643(8)  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  O3    8.1(4) 0. 0. 4.4(3) 0. 2.2(3)
_refine_ls_R_factor_all            0.043