#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005244.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_9005244
loop_
_publ_author_name
'Alberti, A.'
'Cruciani, G.'
'Dauru, I.'
_publ_section_title
;
 Order-disorder in natrolite-group minerals
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              501
_journal_page_last               508
_journal_volume                  7
_journal_year                    1995
_chemical_formula_sum            'Al1.927 H4 Na2 O12 Si3.073'
_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                   18.347
_cell_length_b                   18.561
_cell_length_c                   6.587
_cell_volume                     2243.128
_database_code_amcsd             0006590
_exptl_crystal_density_diffrn    2.252
_cod_original_formula_sum        'Na2 (Si3.073 Al1.927) O12 H4'
_cod_database_code               9005244
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
Na 0.22080 0.03010 0.62090 1.00000 0.01545 Na 0
Si1 0.00000 0.00000 0.00000 0.76500 0.00773 Si 0
Al1 0.00000 0.00000 0.00000 0.23500 0.00773 Al 0
Si2 0.15420 0.21130 0.62510 0.81500 0.00659 Si 0
Al2 0.15420 0.21130 0.62510 0.18500 0.00659 Al 0
Al 0.03780 0.09400 0.61790 0.66100 0.00684 Al 0
Si 0.03780 0.09400 0.61790 0.33900 0.00684 Si 0
O1 0.02290 0.06930 0.86400 1.00000 0.01621 O 0
O2 0.07040 0.18040 0.61690 1.00000 0.01001 O 0
O3 0.09810 0.03620 0.50620 1.00000 0.01431 O 0
O4 0.20880 0.15290 0.73060 1.00000 0.01418 O 0
O5 0.17970 0.22740 0.39200 1.00000 0.01735 O 0
OW 0.05700 0.19100 0.11800 1.00000 0.02558 O 0
H1 0.05800 0.15600 0.07800 1.00000 0.02153 H 0
H2 0.09500 0.19000 0.19100 1.00000 0.00887 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
;
2023-05-10T18:49:54+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 0006590
