#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000442.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_1000442
_chemical_name_systematic          'Aluminium oxide - $-kappa'
_chemical_formula_structural       'Al2 O3'
_chemical_formula_sum              'Al2 O3'
_publ_section_title
;
Crystal structure of $-kappa-alumina: an X-ray powder diffraction, TEM
and NMR study
;
loop_
_publ_author_name
  'Ollivier, B'
  'Retoux, R'
  'Lacorre, P'
  'Massiot, D'
  'Ferey, G'
_journal_name_full                 'Journal of Materials Chemistry'
_journal_coden_ASTM                JMACEP
_journal_volume                    7
_journal_year                      1997
_journal_page_first                1049
_journal_page_last                 1056
_journal_issue                     6
_cell_length_a                     4.8437(2)
_cell_length_b                     8.3300(3)
_cell_length_c                     8.9547(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       361.3
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  Al1   Al3+   4 a 0.6787(6) 0.8416(4) 0. 1.  0 d
  Al2   Al3+   4 a 0.1846(11) 0.3432(7) 0.7868(7) 1.  0 d
  Al3   Al3+   4 a 0.8115(8) 0.6489(5) 0.6972(7) 1.  0 d
  Al4   Al3+   4 a 0.6677(7) 0.4696(3) 0.9993(11) 1.  0 d
  O1    O2-    4 a 0.3290(16) 0.8313(9) 0.8927(7) 1.  0 d
  O2    O2-    4 a 0.0248(12) 0.4908(7) 0.6292(12) 1.  0 d
  O3    O2-    4 a 0.4717(13) 0.6647(8) 0.6381(11) 1.  0 d
  O4    O2-    4 a 0.5145(15) 0.6728(7) 0.1212(9) 1.  0 d
  O5    O2-    4 a 0.8608(16) 0.3301(11) 0.8662(7) 1.  0 d
  O6    O2-    4 a 0.3360(17) 0.4992(7) 0.9000(8) 1.  0 d
_refine_ls_R_factor_all            0.033