source: Tutorials/StackingFaults-II/data/kaolinite.cif @ 5289

Last change on this file since 5289 was 4946, checked in by vondreele, 14 months ago

delete 2dtexture - will be rebuilt

  • Property svn:mime-type set to text/html
File size: 1.3 KB
Line 
1data_global
2_chemical_name_mineral 'Kaolinite'
3loop_
4_publ_author_name
5'Bish D L'
6'Von Dreele R B'
7_journal_name_full 'Clays and Clay Minerals'
8_journal_volume 37
9_journal_year 1989
10_journal_page_first 289
11_journal_page_last 296
12_publ_section_title
13;
14 Rietveld refinement of non-hydrogen atomic positions in kaolinite
15 Note: clay
16;
17_database_code_amcsd 0012232
18_chemical_compound_source 'Keokuk, Iowa, USA'
19_chemical_formula_sum 'Al2 Si2 O9 H4'
20_cell_length_a 5.1554
21_cell_length_b 8.9448
22_cell_length_c 7.4048
23_cell_angle_alpha 91.700
24_cell_angle_beta 104.862
25_cell_angle_gamma 89.822
26_cell_volume 329.893
27_exptl_crystal_density_diffrn      2.599
28_symmetry_space_group_name_H-M 'C 1'
29loop_
30_space_group_symop_operation_xyz
31  'x,y,z'
32  '1/2+x,1/2+y,z'
33loop_
34_atom_site_label
35_atom_site_fract_x
36_atom_site_fract_y
37_atom_site_fract_z
38Al1   0.29710   0.49570   0.47210
39Al2   0.79260   0.33000   0.46990
40Si1   0.99420   0.33930   0.09090
41Si2   0.50640   0.16650   0.09130
42O1   0.05010   0.35390   0.31700
43O2   0.12140   0.66040   0.31750
44O3   0.00000   0.50000   0.00000
45O4   0.20850   0.23050   0.02470
46O5   0.20120   0.76570   0.00320
47O-H1   0.05100   0.96980   0.32200
48O-H2   0.96490   0.16650   0.60510
49O-H3   0.03480   0.47690   0.60800
50O-H4   0.03340   0.85700   0.60940
51
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