#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/92/9009230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009230
loop_
_publ_author_name
'Bish, D. L.'
'Von Dreele, R. B.'
_publ_section_title
;
 Rietveld refinement of non-hydrogen atomic positions in kaolinite
 Note: clay
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              289
_journal_page_last               296
_journal_paper_doi               10.1346/CCMN.1989.0370401
_journal_volume                  37
_journal_year                    1989
_chemical_compound_source        'Keokuk, Iowa, USA'
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_mineral           Kaolinite
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_symmetry_space_group_name_H-M   'C 1'
_cell_angle_alpha                91.700
_cell_angle_beta                 104.862
_cell_angle_gamma                89.822
_cell_formula_units_Z            2
_cell_length_a                   5.1554
_cell_length_b                   8.9448
_cell_length_c                   7.4048
_cell_volume                     329.893
_database_code_amcsd             0012232
_exptl_crystal_density_diffrn    2.599
_cod_original_formula_sum        'Al2 Si2 O9 H4'
_cod_database_code               9009230
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Al1 0.29710 0.49570 0.47210 Al 0
Al2 0.79260 0.33000 0.46990 Al 0
Si1 0.99420 0.33930 0.09090 Si 0
Si2 0.50640 0.16650 0.09130 Si 0
O1 0.05010 0.35390 0.31700 O 0
O2 0.12140 0.66040 0.31750 O 0
O3 0.00000 0.50000 0.00000 O 0
O4 0.20850 0.23050 0.02470 O 0
O5 0.20120 0.76570 0.00320 O 0
O-H1 0.05100 0.96980 0.32200 O 1
O-H2 0.96490 0.16650 0.60510 O 1
O-H3 0.03480 0.47690 0.60800 O 1
O-H4 0.03340 0.85700 0.60940 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:29+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012232
