#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002393.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_2002393
_chemical_name_systematic          'Barium palladium dipraseodymium oxide'
_chemical_formula_structural       'Ba Pd Pr2 O5'
_chemical_formula_sum              'Ba O5 Pd Pr2'
_publ_section_title
;
Neue Verbindungen zum Ba Pt Nd2 O5-Typ: Ba M Ln2 O5 (M=Pt, Ln=Sm,Gd;
M=Pd, Ln=Pr,Tb)
;
loop_
_publ_author_name
  'Schiffler, S'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    128
_journal_year                      1987
_journal_page_first                117
_journal_page_last                 123
_cell_length_a                     6.766(1)
_cell_length_b                     6.766(1)
_cell_length_c                     5.909(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       270.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Pd2+   2.000
  Pr3+   3.000
  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 a 0. 0. 0. 1.  0 d
  Pd1   Pd2+   2 d 0. 0.5 0. 1.  0 d
  Pr1   Pr3+   4 h 0.1738(2) 0.6738(2) 0.5 1.  0 d
  O1    O2-    8 k 0.360(2) 0.860(2) 0.752(4) 1.  0 d
  O2    O2-    2 b 0. 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.066