#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008264.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_9008264
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(Wat7) 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        'Kuruma Pass, Fukushima Prefecture, Japan'
_chemical_formula_sum
'Al3.36 Ca H30 K0.74 Mg0.04 Na1.12 O47.38 Si14.64'
_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                 116.47
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6600
_cell_length_b                   17.963
_cell_length_c                   7.400
_cell_volume                     2101.386
_database_code_amcsd             0010792
_exptl_crystal_density_diffrn    2.190
_cod_original_cell_volume        2101.385
_cod_original_formula_sum
'Na1.12 Ca K.74 Mg.04 (Si14.64 Al3.36) O47.38 H30'
_cod_database_code               9008264
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 0.14270 0.00000 0.66700 0.36000 ? Na 0
Ca1 0.14270 0.00000 0.66700 0.24000 ? Ca 0
Na2 0.03920 0.50000 0.20800 0.20000 ? Na 0
Ca2 0.03920 0.50000 0.20800 0.26000 ? Ca 0
K3 0.25620 0.50000 0.08400 0.37000 ? K 0
Mg4 0.00000 0.00000 0.50000 0.04000 0.23557 Mg 0
Si1 0.17920 0.16950 0.09420 0.80000 ? Si 0
Al1 0.17920 0.16950 0.09420 0.20000 ? Al 0
Si2 0.21220 0.41070 0.50290 0.58000 ? Si 0
Al2 0.21220 0.41070 0.50290 0.42000 ? Al 0
Si3 0.20840 0.19110 0.71450 0.91000 ? Si 0
Al3 0.20840 0.19110 0.71450 0.09000 ? Al 0
Si4 0.06560 0.29860 0.41340 0.94000 ? Si 0
Al4 0.06560 0.29860 0.41340 0.06000 ? Al 0
Si5 0.00000 0.21560 0.00000 0.86000 ? Si 0
Al5 0.00000 0.21560 0.00000 0.14000 ? Al 0
O1 0.19750 0.50000 0.45640 1.00000 ? O 0
O2 0.23290 0.12240 0.61090 1.00000 ? O 0
O3 0.18350 0.15600 0.88100 1.00000 ? O 0
O4 0.23570 0.10560 0.24890 1.00000 ? O 0
O5 0.00000 0.32140 0.50000 1.00000 ? O 0
O6 0.08150 0.16140 0.05880 1.00000 ? O 0
O7 0.12730 0.23310 0.54610 1.00000 ? O 0
O8 0.01170 0.26880 0.18540 1.00000 ? O 0
O9 0.21260 0.25250 0.18370 1.00000 ? O 0
O10 0.11600 0.37200 0.41080 1.00000 ? O 0
Wat1 0.21800 0.50000 -0.00500 0.75000 0.05573 O 2
Wat2 0.08700 0.00000 0.89700 0.45000 0.11145 O 2
Wat3 0.07870 0.41980 0.96400 1.00000 0.10259 O 2
Wat4 0.00000 0.50000 0.50000 1.00000 0.08866 O 2
Wat5 0.00000 0.08800 0.50000 0.74000 0.20771 O 2
Wat6 0.08300 0.00000 0.26700 0.91000 0.22417 O 2
Wat7 0.09400 0.00000 0.74000 0.34000 0.22164 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
;
2023-05-18T11:39:58+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 0010792
