source: gsas/all/training/alumina.cif

Last change on this file was 938, checked in by toby, 13 years ago

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1# This CIF was taken from ICSD data (exported using Alan Hewat's wonderful
2# web software for ICSD). The unit cell & coordinates have been buggered
3# from the Cox values to make the GSAS refinement do a little bit of work.
4
5data_Corundum-Al2O3-Cox
6
7_audit_creation_date                01:12:02
8
9_chemical_name_systematic          'Aluminium oxide '
10_chemical_formula_structural       'Al2O3'
11_chemical_formula_sum              ' AL2 O3    '
12
13_publ_section_title
14;
15Structural Refinement of Neutron and X-Ray Data by the Rietveld
16 Method: Application to Al2 O3 and Bi V O4
17;
18loop_
19_publ_author_name                 
20  'Cox D E'
21  'Moodenbaugh A R'
22  'Sleight A W'
23  'Chen H Y'
24               
25_journal_name_full                  'N.B.S.(U.S.),Spec.Publ.'
26_journal_volume                       567
27_journal_year                        1980
28_journal_page_first                  189
29_journal_page_last                   201                 
30
31_cell_length_a                       4.766
32_cell_length_b                       4.765
33_cell_length_c                       12.95
34_cell_angle_alpha                    90.
35_cell_angle_beta                     90.
36_cell_angle_gamma                    120.
37_symmetry_space_group_name_H-M      'R -3 c '
38_symmetry_Int_Tables_number         '167'
39
40loop_
41_atom_site_label
42_atom_site_type_symbol
43_atom_site_symmetry_multiplicity
44_atom_site_Wyckoff_symbol
45_atom_site_fract_x
46_atom_site_fract_y
47_atom_site_fract_z
48_atom_site_B_iso_or_equiv
49_atom_site_occupancy
50Al1 Al  12 c   0.00000 0.00000 0.34    0.02500 1.00000
51O1  O   18 e   0.33    0.00000 0.25000 0.02500 1.00000
52
53_refine_ls_R_factor_all              0.05
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