#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002535.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_2002535
_chemical_name_systematic          'Barium manganese neodymium oxide (5/4/8/21)'
_chemical_formula_structural       'Ba5 Mn4 Nd8 O21'
_chemical_formula_sum              'Ba5 Mn4 Nd8 O21'
_publ_section_title
;
Ein neues Oxometallat mit Mangan(II): Ba5 Mn4 Nd8 O21
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Kluever, E'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    612
_journal_year                      1992
_journal_page_first                21
_journal_page_last                 24
_cell_length_a                     14.2104(54)
_cell_length_b                     14.2104(54)
_cell_length_c                     5.8581(96)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1183.0
_cell_formula_units_Z              2
_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
  Nd3+   3.000
  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
  Nd1   Nd3+   8 h 0.2487(2) 0.1675(2) 0. 1.  0 d
  Nd2   Nd3+   8 h 0.4108(2) 0.3570(2) 0. 1.  0 d
  Ba1   Ba2+   2 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   8 h 0.5312(3) 0.1366(3) 0. 1.  0 d
  Mn1   Mn2+   8 h 0.0419(6) 0.2512(6) 0. 1.  0 d
  O1    O2-    2 b 0. 0. 0.5 1.  0 d
  O2    O2-    8 h 0.624(2) 0.967(2) 0. 1.  0 d
  O3    O2-   16 i 0.678(2) 0.547(2) 0.737(5) 1.  0 d
  O4    O2-   16 i 0.351(2) 0.237(2) 0.242(6) 1.  0 d
_refine_ls_R_factor_all            0.053