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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/24/2002455.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_2002455
loop_
_publ_author_name
'Lang, C'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ba9 Ir(9-x) Mn(x) O27 (x= 5.8) - Ein neuer Stoff mit rhomboedrischer 9L-
Perowskit-Stapelvariante
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              301
_journal_page_last               306
_journal_paper_doi               10.1016/0022-5088(90)90185-M
_journal_volume                  157
_journal_year                    1990
_chemical_formula_structural     'Ba9 Ir3.2 Mn5.8 O27'
_chemical_formula_sum            'Ba9 Ir3.2 Mn5.8 O27'
_chemical_name_systematic
;
Barium iridium manganese oxide (9/3.2/5.8/27)
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.709(1)
_cell_length_b                   5.709(1)
_cell_length_c                   21.31898(1100)
_cell_volume                     601.8
_refine_ls_R_factor_all          0.063
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               2002455
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-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+ 3 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 6 c 0. 0. 0.2189(1) 1. 0 d
Ir1 Ir3+ 3 b 0. 0. 0.5 0.267 0 d
Mn1 Mn5+ 3 b 0. 0. 0.5 0.733 0 d
Ir2 Ir3+ 6 c 0. 0. 0.3830(1) 0.4 0 d
Mn2 Mn5+ 6 c 0. 0. 0.3830(1) 0.6 0 d
O1 O2- 18 h 0.151(1) 0.849(1) 0.5584(4) 1. 0 d
O2 O2- 9 e 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ir3+ 3.000
Mn5+ 4.550
O2- -2.000
