#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003489.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_9003489
loop_
_publ_author_name
'Zanardi, S.'
'Cruciani, G.'
'Alberti, A.'
'Galli, E.'
_publ_section_title
;Dehydration and rehydration process in boggsite: an in-situ X-ray
 single-crystal study Note: Wat represents an unknown distribution across the
 Wat sites of [Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001,Wat8.06] Note:
 Reported occupancies are discrepant with reported formula. Sample: BOG-RT, T
 = 25 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1033
_journal_page_last               1042
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al2.42 H8.448 O30.36 Si9.58'
_chemical_name_mineral           Boggsite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.291
_cell_length_b                   23.840
_cell_length_c                   12.807
_cell_volume                     6195.225
_cell_formula_units_Z            8
_database_code_amcsd             0003579
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    1.777
_cod_original_cell_volume        6195.226
_cod_original_formula_sum        '(Al2.42 Si9.58) O30.36 H8.448'
_cod_database_code               9003489
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,-y,1/2+z
-x,1/2+y,-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,+y,1/2-z
-x,1/2-y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Al1 0.18888 0.18535 0.67190 0.24000 0.02520 Al 0
Si1 0.18888 0.18535 0.67190 0.76000 0.02520 Si 0
Al2 0.19034 0.02428 0.32980 0.33000 0.02760 Al 0
Si2 0.19034 0.02428 0.32980 0.67000 0.02760 Si 0
Al3 0.07700 0.18526 0.83550 0.26000 0.02500 Al 0
Si3 0.07700 0.18526 0.83550 0.74000 0.02500 Si 0
Al4 0.07744 0.02186 0.16450 0.26000 0.02570 Al 0
Si4 0.07744 0.02186 0.16450 0.74000 0.02570 Si 0
Al5 0.22159 0.08334 0.53830 0.07000 0.02570 Al 0
Si5 0.22159 0.08334 0.53830 0.93000 0.02570 Si 0
Al6 0.12247 0.08391 0.96600 0.05000 0.02500 Al 0
Si6 0.12247 0.08391 0.96600 0.95000 0.02500 Si 0
O1 0.18870 0.25000 0.62880 1.00000 0.03900 O 0
O2 0.11910 0.17130 0.72970 1.00000 0.04400 O 0
O3 0.19620 0.14560 0.56860 1.00000 0.04400 O 0
O4 0.18970 0.07030 0.42540 1.00000 0.04800 O 0
O5 0.11830 0.03210 0.27270 1.00000 0.04800 O 0
O6 0.08990 0.25000 0.87370 1.00000 0.03500 O 0
O7 0.00000 0.17550 0.80340 1.00000 0.04300 O 0
O8 0.00000 0.02580 0.19460 1.00000 0.04800 O 0
O9 0.19600 0.03880 0.62210 1.00000 0.05900 O 0
O10 0.09860 0.14570 0.93380 1.00000 0.04800 O 0
O11 0.09500 0.07210 0.08200 1.00000 0.05200 O 0
O12 0.20050 0.08190 0.97020 1.00000 0.07800 O 0
O13 0.09520 0.03850 0.88590 1.00000 0.05800 O 0
O14 0.25000 0.17520 0.75000 1.00000 0.05100 O 0
O15 0.25000 -0.03950 0.75000 1.00000 0.05400 O 0
Wat1 0.00000 0.17900 0.10800 0.48000 0.14400 O 2
Wat2 0.19000 0.16200 0.20700 0.42000 0.10100 O 2
Wat3 0.19400 0.25000 0.04500 0.47000 0.11000 O 2
Wat4 0.11000 0.16500 0.40300 0.38000 0.13100 O 2
Wat5 0.00000 0.16400 0.59200 0.36000 0.11300 O 2
Wat6 0.00000 0.03000 0.41000 0.42000 0.13700 O 2
Wat7 0.07100 0.12400 0.40200 0.36000 0.10900 O 2
Wat8 0.05000 0.07600 0.61900 0.40000 0.14000 O 2
Wat9 0.15300 0.25000 0.23500 0.32000 0.05700 O 2
Wat10 0.13000 0.25000 0.08200 0.37000 0.14400 O 2
Wat11 0.20800 0.25000 0.40500 0.21000 0.12500 O 2
Wat12 0.19700 0.25000 0.23300 0.37000 0.09100 O 2
Wat13 0.00000 0.08600 0.41400 0.24000 0.10300 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
;
2023-05-23T09:17:42+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 0003579
