#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003493.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_9003493
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-150-R, T = 150
 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1033
_journal_page_last               1042
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al2.14 Ca0.675 H4.78 O25.44 Si9.86'
_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                   20.087
_cell_length_b                   23.800
_cell_length_c                   12.805
_cell_volume                     6121.694
_cell_formula_units_Z            8
_database_code_amcsd             0003583
_diffrn_ambient_temperature      423.15
_exptl_crystal_density_diffrn    1.679
_cod_original_formula_sum        '(Al2.14 Si9.86) O25.44 Ca.675 H4.78'
_cod_database_code               9003493
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 0.18746 0.18525 0.67320 0.23000 0.03500 Al 0
Si1 0.18746 0.18525 0.67320 0.77000 0.03500 Si 0
Al2 0.18913 0.02434 0.33000 0.31000 0.03750 Al 0
Si2 0.18913 0.02434 0.33000 0.69000 0.03750 Si 0
Al3 0.07719 0.18446 0.83890 0.24000 0.03570 Al 0
Si3 0.07719 0.18446 0.83890 0.76000 0.03570 Si 0
Al4 0.07795 0.02185 0.16300 0.22000 0.03400 Al 0
Si4 0.07795 0.02185 0.16300 0.78000 0.03400 Si 0
Al5 0.21920 0.08338 0.53920 0.06000 0.03510 Al 0
Si5 0.21920 0.08338 0.53920 0.94000 0.03510 Si 0
Al6 0.12437 0.08371 0.96140 0.01000 0.03630 Al 0
Si6 0.12437 0.08371 0.96140 0.99000 0.03630 Si 0
O1 0.18220 0.25000 0.63470 1.00000 0.05300 O 0
O2 0.11910 0.16640 0.73410 1.00000 0.05400 O 0
O3 0.19420 0.14480 0.57140 1.00000 0.06100 O 0
O4 0.19270 0.07040 0.42370 1.00000 0.06000 O 0
O5 0.11650 0.03160 0.27290 1.00000 0.06500 O 0
O6 0.08850 0.25000 0.86680 1.00000 0.05800 O 0
O7 0.00000 0.17020 0.80950 1.00000 0.06100 O 0
O8 0.00000 0.02650 0.19060 1.00000 0.07200 O 0
O9 0.18630 0.03950 0.62100 1.00000 0.07500 O 0
O10 0.10190 0.14630 0.93740 1.00000 0.06000 O 0
O11 0.09950 0.06670 0.07490 1.00000 0.07100 O 0
O12 0.20260 0.07820 0.95580 1.00000 0.09200 O 0
O13 0.09250 0.04300 0.87410 1.00000 0.06800 O 0
O14 0.25000 0.17610 0.75000 1.00000 0.06200 O 0
O15 0.25000 -0.03280 0.75000 1.00000 0.07300 O 0
Ca1 0.07270 0.07910 0.67670 0.28900 0.07100 Ca 0
Ca2 0.00000 0.01610 0.37700 0.03400 0.08500 Ca 0
Ca3 0.00000 0.14200 0.08700 0.06300 0.08100 Ca 0
Wat1 0.03900 0.07800 0.64400 0.38000 0.13400 O 2
Wat2 0.30100 0.21800 0.51400 0.12000 0.09700 O 2
Wat3 0.05000 0.07800 0.49100 0.19000 0.12700 O 2
Wat4 0.00000 0.13800 0.58900 0.06000 0.10100 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
;
2023-05-23T09:17:38+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 0003583
