#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002601.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_2002601
_chemical_name_systematic          'Tribarium diyttrium diytterbium oxide'
_chemical_formula_structural       'Ba3 (Y2 Yb2) O9'
_chemical_formula_sum              'Ba3 O9 Y2 Yb2'
_publ_section_title
;
Zur Kristallstruktur von Ba3 Ln4 O9 (Ln=Dy, Er, Y/Yb)
;
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_[local]_cod_cif_authors_sg_H-M  'R 3 H'
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Schrandt, O'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    191
_journal_year                      1993
_journal_page_first                151
_journal_page_last                 154
_cell_length_a                     6.077(1)
_cell_length_b                     6.077(1)
_cell_length_c                     25.01399(900)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       800.0
_cell_formula_units_Z              3
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Y3+    3.000
  Yb3+   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+   3 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   3 a 0. 0. 0.1639(9) 1.  0 d
  Ba3   Ba2+   3 a 0. 0. 0.5760(13) 1.  0 d
  Y1    Y3+    3 a 0. 0. 0.4230(13) 0.46  0 d
  Yb1   Yb3+   3 a 0. 0. 0.4230(13) 0.54  0 d
  Y2    Y3+    3 a 0. 0. 0.8631(11) 0.21  0 d
  Yb2   Yb3+   3 a 0. 0. 0.8631(11) 0.79  0 d
  Y3    Y3+    3 a 0. 0. 0.7371(14) 0.69  0 d
  Yb3   Yb3+   3 a 0. 0. 0.7371(14) 0.31  0 d
  Y4    Y3+    3 a 0. 0. 0.3007(14) 0.63  0 d
  Yb4   Yb3+   3 a 0. 0. 0.3007(14) 0.37  0 d
  O1    O2-    9 b 0.903(5) 0.677(5) 0.245(2) 1.  0 d
  O2    O2-    9 b 0.001(5) 0.427(5) 0.138(2) 1.  0 d
  O3    O2-    9 b 0.048(5) 0.406(5) 0.026(3) 1.  0 d
_refine_ls_R_factor_all            0.058
_cod_database_code 2002601