#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002251.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
_chemical_name_systematic          'Dibarium manganate(II)'
_chemical_formula_structural       'Ba2 (Mn O3)'
_chemical_formula_sum              'Ba2 Mn O3'
_publ_section_title                'Synthese und Aufbau von Ba2 Mn O3'
loop_
_publ_author_name
  'Sander, K'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    478
_journal_year                      1981
_journal_page_first                52
_journal_page_last                 56
_cell_length_a                     5.846
_cell_length_b                     11.579
_cell_length_c                     12.707
_cell_angle_alpha                  90
_cell_angle_beta                   93.74
_cell_angle_gamma                  90
_cell_volume                       858.3
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 c 1'
_symmetry_Int_Tables_number        9
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Mn2+   2.000
  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+   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
_refine_ls_R_factor_all            0.057
_cod_database_code 2002251