#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002683.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_2002683
_chemical_name_systematic          'Heptabarium hexairidate(IV)'
_chemical_formula_structural       'Ba7 (Ir6 O19)'
_chemical_formula_sum              'Ba7 Ir6 O19'
_publ_section_title                'Ueber ein neues Oxoiridat(IV): Ba7 Ir6 O19'
loop_
_publ_author_name
  'Lang, Ch'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_volume                    120
_journal_year                      1989
_journal_page_first                705
_journal_page_last                 710
_cell_length_a                     14.913(11)
_cell_length_b                     5.778(2)
_cell_length_c                     10.979(15)
_cell_angle_alpha                  90
_cell_angle_beta                   99.58(8)
_cell_angle_gamma                  90
_cell_volume                       932.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ir4+   4.000
  Ba2+   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
  Ir1   Ir4+   4 i 0.0239(5) 0. 0.3265(12) 1.  0 d
  Ir2   Ir4+   4 i 0.3642(5) 0. 0.2193(10) 1.  0 d
  Ir3   Ir4+   4 i 0.1829(6) 0. 0.2682(13) 1.  0 d
  Ba1   Ba2+   4 i 0.7989(8) 0. 0.4075(15) 1.  0 d
  Ba2   Ba2+   4 i 0.5738(8) 0. 0.1669(16) 1.  0 d
  Ba3   Ba2+   4 i 0.8527(8) 0. 0.0529(16) 1.  0 d
  Ba4   Ba2+   2 d 0. 0.5 0.5 1.  0 d
  O1    O2-    8 j 0.630(5) 0.733(1) 0.395(11) 1.  0 d
  O2    O2-    8 j 0.248(4) 0.763(11) 0.178(10) 1.  0 d
  O3    O2-    8 j 0.434(5) 0.235(12) 0.294(12) 1.  0 d
  O4    O2-    4 i 0.394(9) 0. 0.056(19) 1.  0 d
  O5    O2-    4 i 0.055(7) 0. 0.169(16) 1.  0 d
  O6    O2-    4 i 0.690(8) 0. 0.600(18) 1.  0 d
  O7    O2-    2 c 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.106