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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008352.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_1008352
_chemical_name_systematic          'Barium yttrium copper oxide (2/1/3/6.8)'
_chemical_formula_structural       'Ba2 Y Cu3 O6.8'
_chemical_formula_sum              'Ba2 Cu3 O6.8 Y'
_publ_section_title
;
Neutron study of the crystal structure and vacancy distribution in the
superconductor Ba~2~YCu~3~O~9-d~
;
loop_
_publ_author_name
  'Beech, F'
  'Miraglia, S'
  'Santoro, A'
  'Roth, R S'
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_coden_ASTM                PRBMDO
_journal_volume                    35
_journal_year                      1987
_journal_page_first                8778
_journal_page_last                 8781
_journal_issue                     16
_cell_length_a                     3.8174(1)
_cell_length_b                     3.8804(1)
_cell_length_c                     11.6520(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       172.6
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m m m'
_symmetry_Int_Tables_number        47
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,y,z'
  'x,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Y3+    3.000
  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
  Ba1   Ba2+   2 t 0.5 0.5 0.1854(2) 1.  0 d
  Y1    Y3+    1 h 0.5 0.5 0.5 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 q 0. 0. 0.3559(1) 1.  0 d
  O1    O2-    2 q 0. 0. 0.1585(2) 1.  0 d
  O2    O2-    2 s 0.5 0. 0.3777(2) 1.  0 d
  O3    O2-    2 r 0. 0.5 0.3778(2) 1.  0 d
  O4    O2-    1 e 0. 0.5 0. 0.8  0 d
_refine_ls_R_factor_all            0.0868