#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/24/2002460.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_2002460
_chemical_name_systematic          'Barium copper oxide (0.98/1/2)'
_chemical_formula_structural       'Ba0.98 Cu O2'
_chemical_formula_sum            'Ba0.98 Cu O2'
_[local]_cod_chemical_formula_sum_orig 'Ba.98 Cu O2'
_publ_section_title                'Korrektur an Ba Cu O2'
loop_
_publ_author_name
  'Gutau, W'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (2,1947-32,1977)
;
_journal_volume                    32
_journal_year                      1977
_journal_page_first                121
_journal_page_last                 123
_cell_length_a                     18.28319(90)
_cell_length_b                     18.28319(90)
_cell_length_c                     18.28319(90)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       6111.6
_cell_formula_units_Z              90
_symmetry_space_group_name_H-M     'I m -3 m'
_symmetry_Int_Tables_number        229
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '-x,-z,-y'
  '-y,-x,-z'
  '-z,-y,-x'
  '-x,y,z'
  '-y,z,x'
  '-z,x,y'
  '-x,z,y'
  '-y,x,z'
  '-z,y,x'
  'x,-y,z'
  'y,-z,x'
  'z,-x,y'
  'x,-z,y'
  'y,-x,z'
  'z,-y,x'
  'x,y,-z'
  'y,z,-x'
  'z,x,-y'
  'x,z,-y'
  'y,x,-z'
  'z,y,-x'
  '1/2+x,1/2+y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2+z,1/2+x,1/2+y'
  '1/2+x,1/2+z,1/2+y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2+x,1/2-y,1/2-z'
  '1/2+y,1/2-z,1/2-x'
  '1/2+z,1/2-x,1/2-y'
  '1/2+x,1/2-z,1/2-y'
  '1/2+y,1/2-x,1/2-z'
  '1/2+z,1/2-y,1/2-x'
  '1/2-x,1/2+y,1/2-z'
  '1/2-y,1/2+z,1/2-x'
  '1/2-z,1/2+x,1/2-y'
  '1/2-x,1/2+z,1/2-y'
  '1/2-y,1/2+x,1/2-z'
  '1/2-z,1/2+y,1/2-x'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2+y'
  '1/2-x,1/2-z,1/2+y'
  '1/2-y,1/2-x,1/2+z'
  '1/2-z,1/2-y,1/2+x'
  '1/2-x,1/2-y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2-z,1/2-x,1/2-y'
  '1/2-x,1/2-z,1/2-y'
  '1/2-y,1/2-x,1/2-z'
  '1/2-z,1/2-y,1/2-x'
  '1/2-x,1/2+y,1/2+z'
  '1/2-y,1/2+z,1/2+x'
  '1/2-z,1/2+x,1/2+y'
  '1/2-x,1/2+z,1/2+y'
  '1/2-y,1/2+x,1/2+z'
  '1/2-z,1/2+y,1/2+x'
  '1/2+x,1/2-y,1/2+z'
  '1/2+y,1/2-z,1/2+x'
  '1/2+z,1/2-x,1/2+y'
  '1/2+x,1/2-z,1/2+y'
  '1/2+y,1/2-x,1/2+z'
  '1/2+z,1/2-y,1/2+x'
  '1/2+x,1/2+y,1/2-z'
  '1/2+y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2-y'
  '1/2+x,1/2+z,1/2-y'
  '1/2+y,1/2+x,1/2-z'
  '1/2+z,1/2+y,1/2-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.040
  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+  48 j 0. 0.1506(1) 0.3097(1) 1.  0 d
  Ba2   Ba2+  24 h 0. 0.3651(1) 0.3651(1) 1.  0 d
  Ba3   Ba2+  16 f 0.1770(1) 0.1770(1) 0.1770(1) 1.  0 d
  Cu1   Cu2+  48 i 0.25 0.3505(1) 0.1495(1) 1.  0 d
  Cu2   Cu2+  24 h 0. 0.1257(2) 0.1257(2) 1.  0 d
  Cu3   Cu2+  12 e 0.2059(3) 0. 0. 1.  0 d
  Cu4   Cu2+  12 e 0.4292(10) 0. 0. 0.5  0 d
  O1    O2-   48 k 0.075(1) 0.075(1) 0.186(1) 1.  0 d
  O2    O2-   12 e 0. 0. 0.329(2) 1.  0 d
  O3    O2-   48 k 0.144(1) 0.144(1) 0.345(1) 1.  0 d
  O4    O2-   48 k 0.231(1) 0.231(1) 0.587(1) 1.  0 d
  O5    O2-   12 d 0. 0.5 0.25 1.  0 d
  O6    O2-   48 j 0. 0.092(4) 0.447(4) 0.25  0 d
_refine_ls_R_factor_all            0.061
_cod_database_code 2002460