#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002456.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_2002456
_chemical_name_systematic          'Hexabarium dineodymium tetrairon(III) oxide'
_chemical_formula_structural       'Ba6 Nd2 Fe4 O15'
_chemical_formula_sum              'Ba6 Fe4 Nd2 O15'
_publ_section_title
;
Neue Verbindungen mit Ba6 Ln2 (M3+)4 O15-Typ: Ba6 Nd2 Fe4 O15, Ba5 Sr
La2 Fe4 O15 und Ba5 Sr Nd2 Fe4 O15
;
loop_
_publ_author_name
  'Mevs, H'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    158
_journal_year                      1990
_journal_page_first                147
_journal_page_last                 152
_cell_length_a                     11.815(5)
_cell_length_b                     11.815(5)
_cell_length_c                     7.078(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       855.7
_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
  Nd3+   3.000
  Fe3+   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
  Ba2   Ba2+   2 b 0.3333 0.6667 0.4850(17) 1.  0 d
  Ba3   Ba2+   6 c 0.3465(4) 0.1732(2) 0.6671(15) 1.  0 d
  Ba4   Ba2+   6 c 0.9572(3) 0.4786(2) 0.3302(13) 0.33  0 d
  Nd1   Nd3+   6 c 0.9572(3) 0.4786(2) 0.3302(13) 0.67  0 d
  Fe1   Fe3+   6 c 0.1774(5) 0.8226(5) 0.6572(24) 1.  0 d
  Fe2   Fe3+   2 b 0.6667 0.3333 0.5198(35) 1.  0 d
  O1    O2-    6 c 0.415(3) 0.585(3) 0.169(11) 1.  0 d
  O2    O2-    6 c 0.755(3) 0.245(3) 0.335(11) 1.  0 d
  O3    O2-   12 d 0.665(5) 0.058(5) 0.039(5) 1.  0 d
  O4    O2-    6 c 0.812(8) 0.906(4) 0.782(10) 1.  0 d
_refine_ls_R_factor_all            0.042