#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002492.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_2002492
_chemical_name_systematic
;
Barium calcium neodymium iron oxide (4.5/1.5/2/4/15)
;
_chemical_formula_structural       'Ba4.5 Ca1.5 Nd2 Fe4 O15'
_chemical_formula_sum              'Ba4.5 Ca1.5 Fe4 Nd2 O15'
_publ_section_title
;
Zur Kristallchemie von Oxometallaten der Zusammensetzung Ba6 Nd2 Al4
O15: neue Ergebnisse an Ba4.5 Ca1.5 Nd2 Fe4 O5 und Ba5 Ca Sm2 Fe4
O15
;
loop_
_publ_author_name
  'Rueter, I'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    162
_journal_year                      1990
_journal_page_first                175
_journal_page_last                 180
_cell_length_a                     11.6244(6)
_cell_length_b                     11.6244(6)
_cell_length_c                     6.9205(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       809.9
_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
  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. 0.425  0 d
  Ca1   Ca2+   2 a 0. 0. 0. 0.575  0 d
  Ba2   Ba2+   6 c 0.1713(1) 0.8287(1) 0.173(1) 1.  0 d
  Ba3   Ba2+   2 b 0.3333 0.6667 0.490(1) 1.  0 d
  Ba4   Ba2+   6 c 0.4778(1) 0.5222(1) 0.840(1) 0.025  0 d
  Ca2   Ca2+   6 c 0.4778(1) 0.5222(1) 0.840(1) 0.308  0 d
  Nd1   Nd3+   6 c 0.4778(1) 0.5222(1) 0.840(1) 0.667  0 d
  Fe1   Fe3+   2 b 0.3333 0.6667 0.033(1) 1.  0 d
  Fe2   Fe3+   6 c 0.1764(2) 0.8236(2) 0.666(1) 1.  0 d
  O1    O2-   12 d 0.670(2) 0.063(2) 0.031(3) 1.  0 d
  O2    O2-    6 c 0.250(1) 0.750(1) 0.847(5) 1.  0 d
  O3    O2-    6 c 0.417(1) 0.583(1) 0.167(6) 1.  0 d
  O4    O2-    6 c 0.910(2) 0.090(2) 0.265(5) 1.  0 d
_refine_ls_R_factor_all            0.065
_cod_database_code 2002492