#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009579.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_9009579
loop_
_publ_author_name
'Alberti, A.'
_publ_section_title
;
 The crystal structure of two clinoptilolites
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              25
_journal_page_last               37
_journal_volume                  22
_journal_year                    1975
_chemical_compound_source        'Alpe di Siusi, Italy'
_chemical_formula_sum            'Al1.6 H30 Na2.06 O47.56 Si16.4'
_chemical_name_mineral           Clinoptilolite-Na
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.43
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6410
_cell_length_b                   18.0310
_cell_length_c                   7.402
_cell_volume                     2108.373
_database_code_amcsd             0015652
_exptl_crystal_density_diffrn    2.114
_cod_original_formula_sum        'Na2.06 Si16.4 Al1.6 O47.56 H30'
_cod_database_code               9009579
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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
Na1 0.14750 0.00000 0.66480 0.54000 ? Na 0
Na2 0.04000 0.50000 0.22150 0.44000 ? Na 0
Na3 0.00000 0.00000 0.00000 0.10000 0.36222 Na 0
Si1 0.17890 0.17110 0.09610 1.00000 ? Si 0
Si2 0.21430 0.41020 0.50390 0.60000 ? Si 0
Al2 0.21430 0.41020 0.50390 0.40000 ? Al 0
Si3 0.20760 0.19120 0.71440 1.00000 ? Si 0
Si4 0.06560 0.30020 0.41300 1.00000 ? Si 0
Si5 0.00000 0.21700 0.00000 1.00000 ? Si 0
O1 0.20010 0.50000 0.46220 1.00000 ? O 0
O2 0.23070 0.12190 0.61310 1.00000 ? O 0
O3 0.18360 0.15680 0.88580 1.00000 ? O 0
O4 0.23420 0.10810 0.24950 1.00000 ? O 0
O5 0.00000 0.32590 0.50000 1.00000 ? O 0
O6 0.08080 0.16270 0.05860 1.00000 ? O 0
O7 0.12750 0.23490 0.54850 1.00000 ? O 0
O8 0.01150 0.26990 0.18510 1.00000 ? O 0
O9 0.21200 0.25230 0.18360 1.00000 ? O 0
O10 0.11720 0.37230 0.40670 1.00000 ? O 0
Wat1 0.23500 0.50000 0.02930 1.00000 0.03926 O 2
Wat2 0.08260 0.00000 0.83410 0.61000 0.25710 O 2
Wat3 0.07860 0.41650 0.96860 1.00000 0.11525 O 2
Wat4 0.00000 0.50000 0.50000 1.00000 0.08739 O 2
Wat5 0.01550 0.09620 0.45720 0.52000 0.26850 O 2
Wat6 0.08330 0.00000 0.25580 0.63000 0.12412 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:40:30+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 0015652
