#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003494.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_9003494
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: Ca represents an unknown distribution across the
 Ca sites of [Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001] Note: Reported
 occupancies are discrepant with reported formula. Sample: BOG-RT-R, 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            'Al2.46 H8.448 O29.182 Si9.54'
_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_formula_units_Z            8
_cell_length_a                   20.295
_cell_length_b                   23.843
_cell_length_c                   12.802
_cell_volume                     6194.807
_database_code_amcsd             0003584
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    1.736
_cod_original_formula_sum        '(Al2.46 Si9.54) O29.182 H8.448'
_cod_database_code               9003494
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 0.18883 0.18540 0.67210 0.26000 0.02570 Al 0
Si1 0.18883 0.18540 0.67210 0.74000 0.02570 Si 0
Al2 0.19043 0.02428 0.33000 0.32000 0.02580 Al 0
Si2 0.19043 0.02428 0.33000 0.68000 0.02580 Si 0
Al3 0.07696 0.18537 0.83550 0.26000 0.02550 Al 0
Si3 0.07696 0.18537 0.83550 0.74000 0.02550 Si 0
Al4 0.07748 0.02163 0.16480 0.26000 0.02620 Al 0
Si4 0.07748 0.02163 0.16480 0.74000 0.02620 Si 0
Al5 0.22190 0.08343 0.53830 0.07000 0.02710 Al 0
Si5 0.22190 0.08343 0.53830 0.93000 0.02710 Si 0
Al6 0.12210 0.08402 0.96640 0.06000 0.02720 Al 0
Si6 0.12210 0.08402 0.96640 0.94000 0.02720 Si 0
O1 0.18810 0.25000 0.62820 1.00000 0.03900 O 0
O2 0.11900 0.17090 0.73040 1.00000 0.04500 O 0
O3 0.19570 0.14540 0.56870 1.00000 0.04300 O 0
O4 0.18960 0.07000 0.42600 1.00000 0.04700 O 0
O5 0.11840 0.03160 0.27310 1.00000 0.04900 O 0
O6 0.08990 0.25000 0.87360 1.00000 0.03600 O 0
O7 0.00000 0.17550 0.80310 1.00000 0.04300 O 0
O8 0.00000 0.02540 0.19610 1.00000 0.04800 O 0
O9 0.19730 0.03900 0.62300 1.00000 0.06000 O 0
O10 0.09800 0.14580 0.93420 1.00000 0.04900 O 0
O11 0.09440 0.07210 0.08280 1.00000 0.05200 O 0
O12 0.20020 0.08260 0.97150 1.00000 0.08200 O 0
O13 0.09610 0.03860 0.88590 1.00000 0.05800 O 0
O14 0.25000 0.17580 0.75000 1.00000 0.05200 O 0
O15 0.25000 -0.04010 0.75000 1.00000 0.05500 O 0
Wat1 0.00000 0.17900 0.11600 0.35000 0.12800 O 2
Wat2 0.19100 0.16200 0.20900 0.29000 0.10800 O 2
Wat3 0.19100 0.25000 0.04500 0.34000 0.10500 O 2
Wat4 0.10300 0.15800 0.40600 0.26000 0.10500 O 2
Wat5 0.00000 0.17200 0.57800 0.28000 0.10000 O 2
Wat6 0.00000 0.03200 0.40300 0.33600 0.10400 O 2
Wat7 0.06900 0.12300 0.40000 0.35000 0.09800 O 2
Wat8 0.05500 0.07810 0.61800 0.34000 0.10200 O 2
Wat9 0.15500 0.25000 0.12300 0.38600 0.05800 O 2
Wat10 0.12500 0.25000 0.10800 0.27000 0.12100 O 2
Wat11 0.19400 0.25000 0.14000 0.22000 0.14300 O 2
Wat12 0.20000 0.25000 0.12200 0.28000 0.08900 O 2
Wat13 0.00000 0.10300 0.39500 0.24000 0.10400 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
;
2023-05-18T11:37:32+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 0003584
