#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002450.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_2002450
_chemical_name_systematic          'Hexabarium dineodymium tetraaluminium oxide'
_chemical_formula_structural       'Ba6 Nd2 Al4 O15'
_chemical_formula_sum              'Al4 Ba6 Nd2 O15'
_publ_section_title
;
Ein neuer Strukturtyp mit flaechenverknuepften Ba O6 Oktaedern: Ba6 Nd2
Al4 O15
;
loop_
_publ_author_name
  'Rueter, I'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_volume                    120
_journal_year                      1989
_journal_page_first                1069
_journal_page_last                 1074
_cell_length_a                     11.5696(11)
_cell_length_b                     11.5696(11)
_cell_length_c                     6.9662(15)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       807.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Nd3+   3.000
  Al3+   3.000
  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+   2 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   6 c 0.17156(4) 0.82844(4) 0.18163(26) 1.  0 d
  Ba3   Ba2+   2 b 0.33333 0.66667 0.48613(33) 1.  0 d
  Ba4   Ba2+   6 c 0.47901(3) 0.52099(3) 0.85897(26) 0.33  0 d
  Nd1   Nd3+   6 c 0.47901(3) 0.52099(3) 0.85897(26) 0.67  0 d
  Al1   Al3+   2 b 0.3333 0.6667 0.0344(11) 1.  0 d
  Al2   Al3+   6 c 0.1810(2) 0.8190(2) 0.6784(8) 1.  0 d
  O1    O2-   12 d 0.6749(8) 0.0722(7) 0.047(1) 1.  0 d
  O2    O2-    6 c 0.2458(4) 0.7542(4) 0.8512(16) 1.  0 d
  O3    O2-    6 c 0.4206(5) 0.5794(5) 0.1840(16) 1.  0 d
  O4    O2-    6 c 0.9001(6) 0.0999(6) 0.2686(17) 1.  0 d
_refine_ls_R_factor_all            0.029
_cod_database_code 2002450