#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001261.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_1001261
_chemical_name_systematic          'Lanthanum aluminium oxide (.9/11.6/18.6)'
_chemical_formula_structural       'La.85 Al11.55 O18.60'
_chemical_formula_sum            'Al11.55 La0.85 O18.6'
_[local]_cod_chemical_formula_sum_orig 'Al11.55 La.85 O18.6'
_publ_section_title
;
Influence of M^2+^ ions substitution on the structure of lanthanum
hexaaluminates with magnetoplumbite structure
;
loop_
_publ_author_name
  'Gasperin, M'
  'Saine, M C'
  'LaVille, F'
  'Lejus, A M'
  'Kahn, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    54
_journal_year                      1984
_journal_page_first                61
_journal_page_last                 69
_cell_length_a                     5.55
_cell_length_b                     5.55
_cell_length_c                     22.031
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       587.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_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,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-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'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   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
  La1   La3+   2 d 0.6667 0.3333 0.25 0.55  0 d
  La2   La3+   6 h 0.7170(5) 0.434 0.25 0.1  0 d
  Al1   Al3+   2 a 0. 0. 0. 1.  0 d
  Al2   Al3+   4 f 0.3333 0.6667 0.0269(1) 1.  0 d
  Al3   Al3+   4 f 0.3333 0.6667 0.1899(1) 1.  0 d
  Al4   Al3+  12 k 0.8324(2) 0.6648 0.1076 0.952  0 d
  Al5   Al3+   4 e 0. 0. 0.2386(2) 0.41  0 d
  O1    O2-   12 j 0.2009(7) 0.3623(10) 0.25 0.437  0 d
  O2    O2-   24 l 0.1634(13) 0.3121(13) 0.0518(1) 0.5  0 d
  O3    O2-   12 k 0.5034(5) 0.0068 0.1501(1) 1.  0 d
  O4    O2-    4 e 0. 0. 0.1481(2) 1.  0 d
  O5    O2-    4 f 0.6667 0.3333 0.0554(2) 1.  0 d
_refine_ls_R_factor_all            0.062