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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000071.cif $
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#
# 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_1000071
_chemical_name_systematic          'Dibarium palladate'
_chemical_formula_structural       'Ba2 Pd O3'
_chemical_formula_sum              'Ba2 O3 Pd'
_publ_section_title
;
Synthesis and ab-initio structure determination from X-ray powder data
of Ba~2~ Pd O~3~ with sevenfold coordinated Ba^2+^. Structural
correlations with K~2~ Ni F~4~ and Ba~2~ Ni F~6~
;
loop_
_publ_author_name
  'Laligant, Y'
  'Le Bail, A'
  'Ferey, G'
  'Hervieu, M'
  'Raveau, B'
  'Wilkinson, A'
  'Cheetham, A K'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    25
_journal_year                      1988
_journal_page_first                237
_journal_page_last                 246
_cell_length_a                     13.335(2)
_cell_length_b                     4.080(5)
_cell_length_c                     3.8362(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       208.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_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'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Pd2+   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+   4 e 0.3539(1) 0. 0. 1.  0 d
  Pd1   Pd2+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    2 d 0. 0.5 0. 1.  0 d
  O2    O2-    4 e 0.1519(9) 0. 0. 1.  0 d
_refine_ls_R_factor_all            0.0853