#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/61/9006169.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_9006169
loop_
_publ_author_name
'Stuckenschmidt, E.'
'Joswig, W.'
'Baur, W. H.'
_publ_section_title
;
 Natrolite, Part I: refinement of high-order data, separation
 of internal and external vibrational amplitudes from
 displacement parameters
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              562
_journal_page_last               570
_journal_volume                  19
_journal_year                    1993
_chemical_formula_sum            'Al1.986 H4 Na1.982 O12 Si2.965'
_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                   18.2929
_cell_length_b                   18.6407
_cell_length_c                   6.5871
_cell_volume                     2246.151
_database_code_amcsd             0007751
_exptl_crystal_density_diffrn    2.238
_cod_original_formula_sum        'Si2.965 Al1.986 O12 Na1.982 H4'
_cod_database_code               9006169
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si1 0.00000 0.00000 0.00000 0.99300 0.00668 Si 0
Si2 0.15323 0.21135 0.62273 0.98600 0.00579 Si 0
Al 0.03739 0.09374 0.61525 0.99300 0.00608 Al 0
O1 0.02269 0.06853 0.86619 1.01500 0.01442 O 0
O2 0.07010 0.18183 0.60974 1.01300 0.00860 O 0
O3 0.09850 0.03512 0.50019 1.01400 0.01318 O 0
O4 0.20637 0.15267 0.72579 1.02000 0.01303 O 0
O5 0.18035 0.22733 0.39022 1.01300 0.01482 O 0
Na 0.22074 0.03077 0.61761 0.99100 0.01671 Na 0
Ow 0.05648 0.18951 0.11087 1.00100 0.02218 O 0
H1 0.05200 0.14400 0.05700 1.00000 0.05500 H 0
H2 0.10100 0.18830 0.16100 1.00000 0.05500 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:53:04+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 0007751
