# This CIF was taken from ICSD data (exported using Alan Hewat's wonderful 
# web software for ICSD). The unit cell & coordinates have been buggered 
# from the Cox values to make the GSAS refinement do a little bit of work.

data_Corundum-Al2O3-Cox

_audit_creation_date                01:12:02

_chemical_name_systematic          'Aluminium oxide '
_chemical_formula_structural       'Al2O3'
_chemical_formula_sum              ' AL2 O3    '

_publ_section_title
;
Structural Refinement of Neutron and X-Ray Data by the Rietveld 
 Method: Application to Al2 O3 and Bi V O4 
;
loop_
_publ_author_name                  
  'Cox D E'
  'Moodenbaugh A R'
  'Sleight A W'
  'Chen H Y'
                
_journal_name_full                  'N.B.S.(U.S.),Spec.Publ.'
_journal_volume                       567 
_journal_year                        1980
_journal_page_first                  189
_journal_page_last                   201                 

_cell_length_a                       4.766
_cell_length_b                       4.765
_cell_length_c                       12.95
_cell_angle_alpha                    90.
_cell_angle_beta                     90.
_cell_angle_gamma                    120.
_symmetry_space_group_name_H-M      'R -3 c '
_symmetry_Int_Tables_number         '167'

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_B_iso_or_equiv 
_atom_site_occupancy
Al1 Al  12 c   0.00000 0.00000 0.34    0.02500 1.00000
O1  O   18 e   0.33    0.00000 0.25000 0.02500 1.00000

_refine_ls_R_factor_all              0.05
