#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002477.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_2002477
_chemical_name_systematic          'Dibarium copper(I) dioxide iodide'
_chemical_formula_structural       'Ba2 Cu O2 I'
_chemical_formula_sum              'Ba2 Cu I O2'
_publ_section_title
;
Ba2 Cu O2 I: Eine Verbindung mit neuem Strukturtyp und ein Beitrag
ueber Ba2 Cu O2 Br mit Ba2 Cu O2 Cl-Struktur
;
loop_
_publ_author_name
  'Boehlke, A'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    158
_journal_year                      1990
_journal_page_first                311
_journal_page_last                 317
_cell_length_a                     11.040(3)
_cell_length_b                     4.370(1)
_cell_length_c                     13.980(5)
_cell_angle_alpha                  90
_cell_angle_beta                   91.290(24)
_cell_angle_gamma                  90
_cell_volume                       674.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu1+   1.000
  I1-   -1.000
  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 e 0.5819(5) 0.25 0.4054(4) 1.  0 d
  Ba2   Ba2+   2 e 0.1703(4) 0.25 0.8556(3) 1.  0 d
  Ba3   Ba2+   2 e 0.0892(4) 0.25 0.3199(3) 1.  0 d
  Ba4   Ba2+   2 e 0.7010(4) 0.25 0.8957(3) 1.  0 d
  Cu1   Cu1+   2 e 0.6680(8) 0.25 0.6546(7) 1.  0 d
  Cu2   Cu1+   2 e 0.0646(9) 0.25 0.0904(7) 1.  0 d
  I1    I1-    2 e 0.5627(6) 0.25 0.1438(4) 1.  0 d
  I2    I1-    2 e 0.1522(5) 0.25 0.5854(4) 1.  0 d
  O1    O2-    2 e 0.532(3) 0.25 0.576(3) 1.  0 d
  O2    O2-    2 e 0.943(4) 0.25 0.175(3) 1.  0 d
  O3    O2-    2 e 0.808(4) 0.25 0.730(4) 1.  0 d
  O4    O2-    2 e 0.209(4) 0.25 0.033(3) 1.  0 d
_refine_ls_R_factor_all            0.055
_cod_database_code 2002477