#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/22/2002251.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_2002251
loop_
_publ_author_name
'Sander, K'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Synthese und Aufbau von Ba2 Mn O3'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              52
_journal_page_last               56
_journal_paper_doi               10.1002/zaac.19814780706
_journal_volume                  478
_journal_year                    1981
_chemical_formula_structural     'Ba2 (Mn O3)'
_chemical_formula_sum            'Ba2 Mn O3'
_chemical_name_systematic        'Dibarium manganate(II)'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.74
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.846
_cell_length_b                   11.579
_cell_length_c                   12.707
_cell_volume                     858.3
_refine_ls_R_factor_all          0.057
_cod_database_code               2002251
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+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+ 4 a 0. 0.2072 0.25 1. 0 d
Ba2 Ba2+ 4 a 0.5445 0.2055 0.0505 1. 0 d
Ba3 Ba2+ 4 a 0.5209 0.1059 0.4767 1. 0 d
Ba4 Ba2+ 4 a 0.494 0.3954 0.3289 1. 0 d
Mn1 Mn2+ 4 a 0.038 0.0024 0.0661 1. 0 d
Mn2 Mn2+ 4 a 0.4761 0.0038 0.2311 1. 0 d
O1 O2- 4 a 0.03 0.413 0.372 1. 0 d
O2 O2- 4 a 0.072 0.166 0.033 1. 0 d
O3 O2- 4 a 0.264 0.103 0.649 1. 0 d
O4 O2- 4 a 0.989 0.107 0.442 1. 0 d
O5 O2- 4 a 0.279 0.509 0.159 1. 0 d
O6 O2- 4 a 0.929 0.313 0.768 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mn2+ 2.000
O2- -2.000
