#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008706.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_1008706
_chemical_name_systematic          'Barium yttrium copper oxide (2/1/3/6.1)'
_chemical_formula_structural       'Ba2 Y Cu3 O6.072'
_chemical_formula_sum              'Ba2 Cu3 O6.072 Y'
_publ_section_title
;
The structure and properties of Ba2 Y Cu3 O6
;
loop_
_publ_author_name
  'Santoro, A'
  'Miraglia, S'
  'Beech, F'
  'Sunshine, S A'
  'Murphy, D W'
  'Schneemeyer, L F'
  'Waszcak, J V'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    22
_journal_year                      1987
_journal_page_first                1007
_journal_page_last                 1013
_cell_length_a                     3.8570(1)
_cell_length_b                     3.8570(1)
_cell_length_c                     11.8194(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       175.8
_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+   1.715
  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 0.1952 1.  0 d
  Y1    Y3+    1 d 0.5 0.5 0.5 1.  0 d
  Cu1   Cu2+   1 a 0. 0. 0. 1.  0 d
  Cu2   Cu2+   2 g 0. 0. 0.3607(1) 1.  0 d
  O1    O2-    2 g 0. 0. 0.1518(2) 0.990(3)  0 d
  O2    O2-    4 i 0. 0.5 0.3791(1) 1.009(5)  0 d
  O3    O2-    2 f 0. 0.5 0. 0.028(2)  0 d
_refine_ls_R_factor_all            0.0389
_cod_database_code 1008706