#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001348.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_1001348
_chemical_name_systematic          'Barium manganese iron oxide *'
_chemical_formula_structural       'Ba Mn.767 Fe.233 O2.87'
_chemical_formula_sum              'Ba Fe.233 Mn.767 O2.87'
_publ_section_title
;
BaMn~1-x~Fe~x~O~3-d~, an Oxygen-Deficient ~6~H' Oxide Electron
Microscopy, Powder Neutron Diffraction, and Moessbauer Study
;
loop_
_publ_author_name
  'Caignaert, V'
  'Hervieu, M'
  'Domenges, B'
  'Nguyen, N'
  'Pannetier, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    73
_journal_year                      1988
_journal_page_first                107
_journal_page_last                 117
_cell_length_a                     5.687(2)
_cell_length_b                     5.687(2)
_cell_length_c                     14.167(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       396.8
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'P -6 m 2'
_symmetry_Int_Tables_number        187
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'x,y,-z'
  '-y,x-y,-z'
  'y-x,-x,-z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-y,-x,-z'
  'y-x,y,-z'
  'x,x-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Mn4+   4.000
  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+   1 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   1 d 0.3333 0.6667 0.5 1.  0 d
  Ba3   Ba2+   2 h 0.3333 0.6667 0.178(2) 1.  0 d
  Ba4   Ba2+   2 i 0.6667 0.3333 0.342(2) 1.  0 d
  Mn1   Mn4+   2 g 0. 0. 0.243(6) 0.87  0 d
  Fe1   Fe3+   2 g 0. 0. 0.243(6) 0.13(8)  0 d
  Mn2   Mn4+   2 g 0. 0. 0.417(4) 0.98  0 d
  Fe2   Fe3+   2 g 0. 0. 0.417(4) 0.02(3)  0 d
  Mn3   Mn4+   2 i 0.6667 0.3333 0.113(3) 0.46  0 d
  Fe3   Fe3+   2 i 0.6667 0.3333 0.113(3) 0.54  0 d
  O1    O2-    3 k 0.848(2) 0.696(4) 0.5 1.  0 d
  O2    O2-    3 j 0.523(2) 0.046(4) 0. 0.74(4)  0 d
  O3    O2-    6 n 0.836(1) 0.672(2) 0.166(1) 1.  0 d
  O4    O2-    6 n 0.152(2) 0.304(4) 0.329(1) 1.  0 d
_refine_ls_R_factor_all            0.05