#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008265.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_9008265
loop_
_publ_author_name
'Koyama, K.'
'Takeuchi, Y.'
_publ_section_title
;
 Clinoptilolite: The distribution of potassium atoms
 and its role in thermal stability
 Note: z(O3) corrected
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              216
_journal_page_last               239
_journal_paper_doi               10.1524/zkri.1977.145.3-4.216
_journal_volume                  145
_journal_year                    1977
_chemical_compound_source        'Agoura, California, USA'
_chemical_formula_sum
'Al3.08 Ca0.62 H30 K0.88 Mg0.1 Na0.92 O46.66 Si14.92'
_chemical_name_mineral           Clinoptilolite-Ca
_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                 116.40
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6620
_cell_length_b                   17.911
_cell_length_c                   7.407
_cell_volume                     2098.797
_database_code_amcsd             0010793
_exptl_crystal_density_diffrn    2.155
_cod_original_cell_volume        2098.796
_cod_original_formula_sum
'Na.92 Ca.62 K.88 Mg.1 (Si14.92 Al3.08) O46.66 H30'
_cod_database_code               9008265
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 0.14280 0.00000 0.66700 0.36000 ? Na 0
Ca1 0.14280 0.00000 0.66700 0.06000 ? Ca 0
Na2 0.03930 0.50000 0.21000 0.10000 ? Na 0
Ca2 0.03930 0.50000 0.21000 0.25000 ? Ca 0
K3 0.24130 0.50000 0.04900 0.44000 ? K 0
Mg4 0.00000 0.00000 0.50000 0.10000 0.01393 Mg 0
Si1 0.17906 0.16943 0.09630 0.83000 ? Si 0
Al1 0.17906 0.16943 0.09630 0.17000 ? Al 0
Si2 0.21334 0.41099 0.50400 0.69000 ? Si 0
Al2 0.21334 0.41099 0.50400 0.31000 ? Al 0
Si3 0.20846 0.19034 0.71530 0.87000 ? Si 0
Al3 0.20846 0.19034 0.71530 0.13000 ? Al 0
Si4 0.06623 0.29837 0.41480 0.89000 ? Si 0
Al4 0.06623 0.29837 0.41480 0.11000 ? Al 0
Si5 0.00000 0.21651 0.00000 0.90000 ? Si 0
Al5 0.00000 0.21651 0.00000 0.10000 ? Al 0
O1 0.19590 0.50000 0.45740 1.00000 ? O 0
O2 0.23360 0.12040 0.61440 1.00000 ? O 0
O3 0.18500 0.15510 0.88590 1.00000 ? O 0
O4 0.23330 0.10410 0.25090 1.00000 ? O 0
O5 0.00000 0.32320 0.50000 1.00000 ? O 0
O6 0.08080 0.16270 0.05550 1.00000 ? O 0
O7 0.12680 0.23170 0.54920 1.00000 ? O 0
O8 0.01220 0.27020 0.18560 1.00000 ? O 0
O9 0.21230 0.25200 0.18600 1.00000 ? O 0
O10 0.11880 0.37180 0.41480 1.00000 ? O 0
Wat1 0.21100 0.50000 -0.03300 0.38000 0.07852 O 2
Wat2 0.08400 0.00000 0.88800 0.44000 0.18491 O 2
Wat3 0.07770 0.42060 0.96400 1.00000 0.12032 O 2
Wat4 0.00000 0.50000 0.50000 1.00000 0.09372 O 2
Wat5 0.00000 0.09500 0.50000 0.76000 0.27990 O 2
Wat6 0.07300 0.00000 0.24900 0.83000 0.24190 O 2
Wat7 0.09600 0.00000 0.75600 0.42000 0.12918 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
;
2023-05-18T11:39:59+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 0010793
