#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002754.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_2002754
_chemical_name_systematic
;
Barium lutetium aluminium zinc oxide (1/1/0.91/3.1/7)
;
_chemical_formula_structural       'Ba Lu (Al.91 Zn3.09 O7)'
_chemical_formula_sum              'Al.91 Ba Lu O7 Zn3.09'
_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                     6.237(2)
_cell_length_b                     6.237(2)
_cell_length_c                     10.161(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       342.3
_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
  Lu3+   3.000
  Ba2+   2.000
  Zn2+   2.000
  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
  Lu1   Lu3+   2 b 0.6667 0.3333 0.85564(1) 1.  0 d
  Ba1   Ba2+   2 b 0.6667 0.3333 0.48085(2) 1.  0 d
  Zn1   Zn2+   6 c 0.17051(2) 0.82949(2) 0.66761(3) 0.7898(11)  0 d
  Al1   Al3+   6 c 0.17051(2) 0.82949(2) 0.66761(3) 0.2102(11)  0 d
  Zn2   Zn2+   2 a 1. 1. 0.41949(6) 0.722(2)  0 d
  Al2   Al3+   2 a 1. 1. 0.41949(6) 0.278(2)  0 d
  O1    O2-    6 c 0.5000(2) 0.5000(2) 0.7314(2) 1.  0 d
  O2    O2-    2 a 1. 1. 0.2311(3) 1.  0 d
  O3    O2-    6 c 0.1652(2) 0.8348(2) 0.4804(2) 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
  Lu1   0.00576(2) 0.00288(1) 0. 0.00576(2) 0. 0.00395(3)
  Ba1   0.01830(5) 0.00915(3) 0. 0.01830(5) 0. 0.01594(9)
  Zn1   0.00842(4) 0.00477(4) 0.00033(9) 0.00842(4) -0.00033(9) 0.00639(7)
  Al1   0.00842(4) 0.00477(4) 0.00033(9) 0.00842(4) -0.00033(9) 0.00639(7)
  Zn2   0.00844(8) 0.00422(4) 0. 0.00844(8) 0. 0.00645(14)
  Al2   0.00844(8) 0.00422(4) 0. 0.00844(8) 0. 0.00645(14)
  O1    0.0160(2) 0.0095(3) -0.0077(4) 0.0160(2) 0.0077(4) 0.0409(9)
  O2    0.0109(5) 0.0055(3) 0. 0.0109(5) 0. 0.0167(12)
  O3    0.0405(3) 0.0336(3) 0.0019(3) 0.0405(3) -0.0019(3) 0.0138(6)
_refine_ls_R_factor_all            0.0209