#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/25/2002596.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_2002596
_chemical_name_systematic
;
Pentabarium calcium dineodymium tetracobalt(III) oxide
;
_chemical_formula_structural       'Ba5 Ca Nd2 Co4 O15'
_chemical_formula_sum              'Ba5 Ca Co4 Nd2 O15'
_publ_section_title
;
Synthese und Kristallstruktur von Ba4.5 Ca1.5 La2 Fe4 O15, Ba5 Ca Eu2
Fe4 O15 und Ba5 Ca Nd2 Co4 O15
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Martin, F - D'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    617
_journal_year                      1992
_journal_page_first                84
_journal_page_last                 88
_cell_length_a                     11.6043(19)
_cell_length_b                     11.6043(19)
_cell_length_c                     6.8389(27)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       797.5
_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
  Ca2+   2.000
  Nd3+   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. 0.5  0 d
  Ca1   Ca2+   2 a 0. 0. 0. 0.5  0 d
  Ba2   Ba2+   6 c 0.1734(3) 0.8266(3) 0.171(2) 1.  0 d
  Ba3   Ba2+   2 b 0.3333 0.6667 0.481(2) 1.  0 d
  Nd1   Nd3+   6 c 0.4760(2) 0.5240(2) 0.835(2) 0.6667  0 d
  Ba4   Ba2+   6 c 0.4760(2) 0.5240(2) 0.835(2) 0.1667  0 d
  Ca2   Ca2+   6 c 0.4760(2) 0.5240(2) 0.835(2) 0.1667  0 d
  Co1   Co3+   2 b 0.3333 0.6667 0.019(3) 1.  0 d
  Co2   Co3+   6 c 0.1750(5) 0.8250(5) 0.664(3) 1.  0 d
  O1    O2-   12 d 0.667(4) 0.065(4) 0.031(6) 1.  0 d
  O2    O2-    6 c 0.249(2) 0.751(2) 0.84(1) 1.  0 d
  O3    O2-    6 c 0.417(3) 0.583(3) 0.17(1) 1.  0 d
  O4    O2-    6 c 0.910(3) 0.090(3) 0.272(8) 1.  0 d
_refine_ls_R_factor_all            0.085
_cod_database_code 2002596
_journal_paper_doi 10.1002/zaac.19926170113