#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/50/9005048.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_9005048
loop_
_publ_author_name
'Baur, W. H.'
'Kassner, D.'
'Kim, C.'
'Sieber, N. H. W.'
_publ_section_title
;
 Flexibility and distortion of the framework of natrolite: crystal
 structures of ion-exchanged natrolites
 Sample: K-natrolite, KK
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              761
_journal_page_last               769
_journal_paper_doi               10.1127/ejm/2/6/0761
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'Al2 H4 K2 O12 Si3'
_chemical_name_mineral           Natrolite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.27
_cell_length_b                   19.66
_cell_length_c                   6.469
_cell_volume                     2450.769
_database_code_amcsd             0006393
_exptl_crystal_density_diffrn    2.236
_cod_original_formula_sum        'K2 Al2 Si3 O12 H4'
_cod_database_code               9005048
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4-x,1/4+y,1/4+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.21850 0.53100 0.12100 K 0
Al 0.20230 0.33590 0.85900 Al 0
Si1 0.00000 0.00000 0.00000 Si 0
Si2 0.16140 0.20280 0.62000 Si 0
O1 0.04180 0.05410 0.85900 O 0
O2 0.16330 0.41550 0.86000 O 0
O3 0.15410 0.27890 0.71300 O 0
O4 0.28590 0.34160 0.76100 O 0
O5 0.94470 0.04090 0.14100 O 0
Wat 0.17430 0.42410 0.37000 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
;
2023-05-10T18:49:48+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 0006393
