#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/04/9010431.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_9010431
loop_
_publ_author_name
'Post, J. E.'
'Heaney, P. J.'
_publ_section_title
;
 Synchotron powder X-ray diffraction study of the structure and dehydration
 behavior of palygorskite
 Sample: T = 100 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              667
_journal_page_last               675
_journal_paper_doi               10.2138/am.2008.2590
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Yulu River, Korea'
_chemical_formula_sum            'Al1.1 H9 Mg O14.92 Si3.9'
_chemical_name_mineral           Palygorskite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.77
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.179
_cell_length_b                   17.852
_cell_length_c                   5.2316
_cell_volume                     1172.122
_database_code_amcsd             0004563
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.331
_cod_original_formula_sum        'Al1.1 Mg Si3.9 O14.92 H9'
_cod_database_code               9010431
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
AlM1 0.00000 0.08080 0.50000 1.00000 0.01700 Al 0
MgM2 0.00000 0.16780 0.00000 1.00000 0.01700 Mg 0
Si1 0.21400 0.08450 0.97200 0.97500 0.01700 Si 0
Al1 0.21400 0.08450 0.97200 0.02500 0.01700 Al 0
Si2 0.20810 0.16400 0.47600 0.97500 0.01700 Si 0
Al2 0.20810 0.16400 0.47600 0.02500 0.01700 Al 0
O-H 0.06900 0.00000 0.37100 1.00000 0.01000 O 1
O2 0.08900 0.08690 0.87300 1.00000 0.01000 O 0
O3 0.08000 0.16000 0.41400 1.00000 0.01000 O 0
Wat4 0.09600 0.25150 0.91600 1.00000 0.01000 O 2
O5 0.25000 0.25000 0.50000 1.00000 0.01000 O 0
O6 0.25200 0.00000 0.97300 1.00000 0.01000 O 0
O7 0.26100 0.13210 0.25300 1.00000 0.01000 O 0
O8 0.27100 0.12760 0.76800 1.00000 0.01000 O 0
Wat1 0.44600 0.00000 0.68400 0.92000 0.16000 O 2
Wat2 0.50000 0.15220 0.50000 1.00000 0.05000 O 2
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:58+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 0004563
