#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002727.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_2002727
_chemical_name_systematic
;
Pentabarium strontium diraseodymium tetracobalt(III) oxide
;
_chemical_formula_structural       'Ba5 Sr Pr2 Co4 O15'
_chemical_formula_sum              'Ba5 Co4 O15 Pr2 Sr'
_publ_section_title
;
Zur Kenntnis von Ba6 Pr2 Co4 O15 und Ba5 Sr Pr2 Co4 O15
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Uensal, H'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                453
_journal_page_last                 455
_cell_length_a                     11.6457(8)
_cell_length_b                     11.6457(8)
_cell_length_c                     6.8601(11)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       805.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Sr2+   2.000
  Pr3+   3.000
  Co3+   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. -0.0050(2) 0.5  0 d
  Sr1   Sr2+   2 a 0. 0. -0.0050(2) 0.5  0 d
  Ba2   Ba2+   6 c -0.17493(2) -0.82507(2) -0.17727(7) 1.  0 d
  Ba3   Ba2+   2 b -0.3333 -0.6667 -0.48589(9) 1.  0 d
  Ba4   Ba2+   6 c -0.47606(2) -0.52394(2) -0.83890(7) 0.167  0 d
  Pr1   Pr3+   6 c -0.47606(2) -0.52394(2) -0.83890(7) 0.666  0 d
  Sr2   Sr2+   6 c -0.47606(2) -0.52394(2) -0.83890(7) 0.167  0 d
  Co1   Co3+   2 b -0.3333 -0.6667 -0.0201(2) 1.  0 d
  Co2   Co3+   6 c -0.17456(4) -0.82544(4) -0.6726(2) 1.  0 d
  O1    O2-   12 d -0.6701(3) -0.0643(4) -0.0375(6) 1.  0 d
  O2    O2-    6 c -0.2499(2) -0.7501(2) -0.8455(9) 1.  0 d
  O3    O2-    6 c -0.4148(2) -0.5852(2) -0.1705(9) 1.  0 d
  O4    O2-    6 c -0.9087(2) -0.0913(2) -0.2690(9) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0126(2) 0.00629(11) 0. 0.0126(2) 0. 0.0092(4)
  Sr1   0.0126(2) 0.00629(11) 0. 0.0126(2) 0. 0.0092(4)
  Ba2   0.01219(7) 0.00529(9) 0.00037(8) 0.01219(7) -0.00037(8) 0.01189(14)
  Ba3   0.0139(2) 0.00695(8) 0. 0.0139(2) 0. 0.0080(3)
  Ba4   0.00735(6) 0.00353(8) -0.00008(7) 0.00735(6) 0.00008(7) 0.00650(13)
  Pr1   0.00735(6) 0.00353(8) -0.00008(7) 0.00735(6) 0.00008(7) 0.00650(13)
  Sr2   0.00735(6) 0.00353(8) -0.00008(7) 0.00735(6) 0.00008(7) 0.00650(13)
  Co1   0.0068(3) 0.0034(2) 0. 0.0068(3) 0. 0.0052(5)
  Co2   0.00890(14) 0.0045(2) 0.0002(2) 0.00890(14) -0.0002(2) 0.0074(3)
  O1    0.0139(12) 0.0056(9) -0.0072(12) 0.0167(12) -0.0047(12) 0.0114(15)
  O2    0.0144(8) 0.0105(11) 0.0015(9) 0.0144(8) -0.0015(9) 0.009(2)
  O3    0.0124(9) 0.0055(12) -0.0007(9) 0.0124(9) 0.0007(9) 0.011(2)
  O4    0.0246(9) 0.0211(12) -0.0028(10) 0.0246(9) 0.0028(10) 0.019(2)
_refine_ls_R_factor_all            0.0251