#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/50/9005047.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_9005047
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: natrolite, NA
;
_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 Na2 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                   18.307
_cell_length_b                   18.623
_cell_length_c                   6.5872
_cell_volume                     2245.782
_database_code_amcsd             0006392
_exptl_crystal_density_diffrn    2.249
_cod_original_formula_sum        'Na2 Al2 Si3 O12 H4'
_cod_database_code               9005047
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
Na 0.22070 0.53070 0.11800 Na 0
Al 0.21240 0.34380 0.86570 Al 0
Si1 0.00000 0.00000 0.00000 Si 0
Si2 0.15350 0.21130 0.62340 Si 0
O1 0.02260 0.06820 0.86560 O 0
O2 0.17940 0.43130 0.86130 O 0
O3 0.15200 0.28520 0.75170 O 0
O4 0.29290 0.34720 0.72560 O 0
O5 0.93070 0.02260 0.13930 O 0
OW 0.19340 0.43950 0.36200 O 0
H1 0.05100 0.13800 0.03300 H 0
H2 0.09400 0.19600 0.16000 H 0
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
;
2023-05-10T18:49:47+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 0006392
