#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:40:57 +0300 (Sun, 21 May 2023) $
#$Revision: 283912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001273.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_9001273
loop_
_publ_author_name
'Pluth, J. J.'
'Smith, J. V.'
_publ_section_title
;
 Crystal structure of boggsite, a new high-silica zeolite with the first
 three-dimensional channel system bounded by both 12- and 10-rings
;
_journal_name_full               'American Mineralogist'
_journal_page_first              501
_journal_page_last               507
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'Al0.76 H10 O12.247 Si3.24'
_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            24
_cell_length_a                   20.236
_cell_length_b                   23.798
_cell_length_c                   12.798
_cell_volume                     6163.214
_database_code_amcsd             0001303
_exptl_crystal_density_diffrn    2.053
_cod_original_formula_sum        '(Si3.24 Al.76) O12.247 H10'
_cod_database_code               9001273
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_type_symbol
_atom_site_attached_hydrogens
Si1 0.18881 0.18550 0.67190 0.81000 Si 0
Al1 0.18881 0.18550 0.67190 0.19000 Al 0
Si2 0.19006 0.02407 0.32970 0.81000 Si 0
Al2 0.19006 0.02407 0.32970 0.19000 Al 0
Si3 0.07689 0.18517 0.83570 0.81000 Si 0
Al3 0.07689 0.18517 0.83570 0.19000 Al 0
Si4 0.07768 0.02210 0.16430 0.81000 Si 0
Al4 0.07768 0.02210 0.16430 0.19000 Al 0
Si5 0.22108 0.08300 0.53780 0.81000 Si 0
Al5 0.22108 0.08300 0.53780 0.19000 Al 0
Si6 0.12270 0.08371 0.96560 0.81000 Si 0
Al6 0.12270 0.08371 0.96560 0.19000 Al 0
O1 0.18820 0.25000 0.62910 1.00000 O 0
O2 0.11940 0.17070 0.73220 1.00000 O 0
O3 0.19500 0.14560 0.56790 1.00000 O 0
O4 0.19000 0.07020 0.42360 1.00000 O 0
O5 0.11940 0.03190 0.27220 1.00000 O 0
O6 0.08930 0.25000 0.87310 1.00000 O 0
O7 0.00000 0.17380 0.80430 1.00000 O 0
O8 0.00000 0.02630 0.19680 1.00000 O 0
O9 0.19440 0.03790 0.62040 1.00000 O 0
O10 0.09780 0.14640 0.93270 1.00000 O 0
O11 0.09590 0.07250 0.08130 1.00000 O 0
O12 0.20070 0.08000 0.96820 1.00000 O 0
O13 0.09490 0.03950 0.88470 1.00000 O 0
O14 0.25000 0.17550 0.75000 1.00000 O 0
O15 0.25000 -0.03750 0.75000 1.00000 O 0
Wat1 0.00000 0.17350 0.13600 1.85000 O 2
Wat2 0.19360 0.17010 0.20300 1.35000 O 2
Wat3 0.19300 0.25000 0.05700 0.92000 O 2
Wat4 0.10740 0.17540 0.37200 1.16000 O 2
Wat5 0.00000 0.17500 0.57000 3.20000 O 2
Wat6 0.00000 0.02840 0.42900 0.91000 O 2
Wat7 0.05620 0.11470 0.41000 0.63000 O 2
Wat8 0.04310 0.08120 0.62600 0.77000 O 2
Wat9 0.14900 0.25000 0.23700 0.50000 O 2
Wat10 0.10600 0.25000 0.08600 0.61000 O 2
Wat11 0.20600 0.25000 0.40100 1.32000 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
;
2023-05-21T08:51:41+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 0001303
