#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016354.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_9016354
loop_
_publ_author_name
'Vaughan, P. A.'
_publ_section_title
;
 The crystal structure of the zeolite ferrierite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              983
_journal_page_last               990
_journal_paper_doi               10.1107/S0365110X66004298
_journal_volume                  21
_journal_year                    1966
_chemical_compound_source        'Kamloops Lake, British Columbia, Canada'
_chemical_formula_sum            'Al2.754 H12 Mg Na0.75 O42 Si15.246'
_chemical_name_mineral           Ferrierite-Mg
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.156
_cell_length_b                   14.127
_cell_length_c                   7.489
_cell_volume                     2026.649
_database_code_amcsd             0017696
_exptl_crystal_density_diffrn    2.013
_cod_original_formula_sum        'Na.75 Mg (Si15.246 Al2.754) O42 H12'
_cod_database_code               9016354
loop_
_space_group_symop_operation_xyz
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,y,-z
1/2-x,1/2+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,y,-z
1/2+x,1/2+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
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
Na1 0.42850 0.00000 0.00000 0.37500 Na 0
Mg1 0.00000 0.00000 0.50000 1.00000 Mg 0
Si1 0.15480 0.00000 0.00000 0.84700 Si 0
Al1 0.15480 0.00000 0.00000 0.15300 Al 0
Si2 0.08410 0.20240 0.00000 0.84700 Si 0
Al2 0.08410 0.20240 0.00000 0.15300 Al 0
Si3 0.27270 0.00000 0.29050 0.84700 Si 0
Al3 0.27270 0.00000 0.29050 0.15300 Al 0
Si4 0.32320 0.20190 0.20670 0.84700 Si 0
Al4 0.32320 0.20190 0.20670 0.15300 Al 0
O1 0.00000 0.21310 0.00000 1.00000 O 0
O2 0.25280 0.00000 0.50000 1.00000 O 0
O3 0.10250 0.08820 0.00000 1.00000 O 0
O4 0.20390 0.00000 0.17760 1.00000 O 0
O5 0.25000 0.25000 0.25000 1.00000 O 0
O6 0.16100 0.28330 0.50000 1.00000 O 0
O7 0.11550 0.24970 0.17960 1.00000 O 0
O8 0.32020 0.09070 0.24590 1.00000 O 0
Wat9 0.00000 0.00000 0.23890 1.00000 O 2
Wat10 0.09120 0.06910 0.50000 0.50000 O 2
Wat11 0.03470 0.14030 0.50000 0.50000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:58+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 0017696
