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Last change
on this file since 2349 was
2349,
checked in by vondreele, 9 years ago
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add data directories with stuff needed to do tutorials
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File size:
1.3 KB
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| Rev | Line | |
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| [2349] | 1 | data_global
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| 2 | _chemical_name_mineral 'Kaolinite'
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| 3 | loop_
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| 4 | _publ_author_name
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| 5 | 'Bish D L'
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| 6 | 'Von Dreele R B'
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| 7 | _journal_name_full 'Clays and Clay Minerals'
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| 8 | _journal_volume 37
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| 9 | _journal_year 1989
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| 10 | _journal_page_first 289
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| 11 | _journal_page_last 296
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| 12 | _publ_section_title
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| 13 | ;
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| 14 | Rietveld refinement of non-hydrogen atomic positions in kaolinite
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| 15 | Note: clay
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| 16 | ;
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| 17 | _database_code_amcsd 0012232
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| 18 | _chemical_compound_source 'Keokuk, Iowa, USA'
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| 19 | _chemical_formula_sum 'Al2 Si2 O9 H4'
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| 20 | _cell_length_a 5.1554
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| 21 | _cell_length_b 8.9448
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| 22 | _cell_length_c 7.4048
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| 23 | _cell_angle_alpha 91.700
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| 24 | _cell_angle_beta 104.862
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| 25 | _cell_angle_gamma 89.822
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| 26 | _cell_volume 329.893
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| 27 | _exptl_crystal_density_diffrn 2.599
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| 28 | _symmetry_space_group_name_H-M 'C 1'
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| 29 | loop_
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| 30 | _space_group_symop_operation_xyz
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| 31 | 'x,y,z'
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| 32 | '1/2+x,1/2+y,z'
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| 33 | loop_
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| 34 | _atom_site_label
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| 35 | _atom_site_fract_x
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| 36 | _atom_site_fract_y
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| 37 | _atom_site_fract_z
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| 38 | Al1 0.29710 0.49570 0.47210
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| 39 | Al2 0.79260 0.33000 0.46990
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| 40 | Si1 0.99420 0.33930 0.09090
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| 41 | Si2 0.50640 0.16650 0.09130
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| 42 | O1 0.05010 0.35390 0.31700
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| 43 | O2 0.12140 0.66040 0.31750
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| 44 | O3 0.00000 0.50000 0.00000
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| 45 | O4 0.20850 0.23050 0.02470
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| 46 | O5 0.20120 0.76570 0.00320
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| 47 | O-H1 0.05100 0.96980 0.32200
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| 48 | O-H2 0.96490 0.16650 0.60510
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| 49 | O-H3 0.03480 0.47690 0.60800
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| 50 | O-H4 0.03340 0.85700 0.60940
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| 51 |
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