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#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001348.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
loop_
_publ_author_name
'Caignaert, V'
'Hervieu, M'
'Domenges, B'
'Nguyen, N'
'Pannetier, J'
'Raveau, B'
_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
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              107
_journal_page_last               117
_journal_paper_doi               10.1016/0022-4596(88)90060-6
_journal_volume                  73
_journal_year                    1988
_chemical_formula_structural     'Ba Mn.767 Fe.233 O2.87'
_chemical_formula_sum            'Ba Fe0.233 Mn0.767 O2.87'
_chemical_name_systematic        'Barium manganese iron oxide *'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      187
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.687(2)
_cell_length_b                   5.687(2)
_cell_length_c                   14.167(4)
_cell_volume                     396.8
_refine_ls_R_factor_all          0.05
_cod_original_formula_sum        'Ba Fe.233 Mn.767 O2.87'
_cod_database_code               1001348
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn4+ 4.000
Fe3+ 3.000
O2- -2.000