#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002755.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_2002755
_chemical_name_systematic          'Barium erbium zinc oxide (2/2/8/13.04)'
_chemical_formula_structural       'Ba2 Er2 Zn8 O13.04'
_chemical_formula_sum              'Ba2 Er2 O13.04 Zn8'
_publ_section_title
;
Zur Kenntnis eines Barium-Lanthanoid-Aluminat-Zinkats: Ba Lu Al Zn3 O7
mit einem Anhang zu Ba2 Er2 Zn8 O13.
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Rabbow, C'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                343
_journal_page_last                 347
_cell_length_a                     6.276(2)
_cell_length_b                     6.276(2)
_cell_length_c                     10.195(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       347.8
_cell_formula_units_Z              1
_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
  Er3+   3.000
  Ba2+   2.000
  Zn2+   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
  Er1   Er3+   2 b 0.6667 0.3333 0.85564(6) 1.  0 d
  Ba1   Ba2+   2 b 0.6667 0.3333 0.4836(2) 1.  0 d
  Zn1   Zn2+   6 c 0.1702(3) 0.8298(3) 0.6680(5) 1.  0 d
  Zn2   Zn2+   2 a 1. 1. 0.4184(8) 1.  0 d
  O1    O2-    6 c 0.4945(22) 0.5055(22) 0.7391(18) 0.92  0 d
  O2    O2-    2 a 1. 1. 0.2430(29) 1.  0 d
  O3    O2-    6 c 0.1699(26) 0.8301(26) 0.4875(17) 0.92  0 d
_refine_ls_R_factor_all            0.0546