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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001810.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_1001810
_chemical_name_systematic          'Barium manganese oxide (6.3/24/48)'
_chemical_formula_structural       'Ba6.3 (Mn24 O48)'
_chemical_formula_sum              'Ba6.3 Mn24 O48'
_publ_section_title
;
A new manganite with an original composite tunnel structure: Ba6 Mn24
O48
;
loop_
_publ_author_name
  'Boullay, Ph'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    132
_journal_year                      1997
_journal_page_first                239
_journal_page_last                 248
_cell_length_a                     18.17299(200)
_cell_length_b                     18.17299(200)
_cell_length_c                     2.836(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       936.6
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I 4/m'
_symmetry_Int_Tables_number        87
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-y,x,z'
  'y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Mn3+   3.475
  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+   2 b 0. 0. 0.5 0.71(3)  0 d
  Ba2   Ba2+   8 h 0.316(2) 0.170(2) 0.5 0.61(1)  0 d
  Mn1   Mn3+   8 h 0.215(1) -0.005(2) 0. 1.  0 d
  Mn2   Mn3+   8 h 0.370(2) -0.006(2) 0.5 1.  0 d
  Mn3   Mn3+   8 h 0.373(2) 0.347(2) 0. 1.  0 d
  O1    O2-    8 h 0.313(4) 0.040(5) 0. 1.  0 d
  O2    O2-    8 h 0.115(5) 0.934(4) 0. 1.  0 d
  O3    O2-    8 h 0.588(6) 0.062(5) 0. 1.  0 d
  O4    O2-    8 h 0.193(5) 0.183(5) 0. 1.  0 d
  O5    O2-    8 h 0.440(4) 0.244(5) 0. 1.  0 d
  O6    O2-    8 h 0.561(5) 0.319(6) 0. 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.01(1) 0. 0. 0.01(1) 0. 0.25(2)
  Ba2   0.03(1) -0.07(1) 0. 0.03(1) 0. 0.29(2)
_refine_ls_R_factor_all            0.114
_cod_database_code 1001810
_journal_paper_doi 10.1006/jssc.1997.7412