#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001274.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_9001274
loop_
_publ_author_name
'Smyth, J. R.'
'Spaid, A. T.'
'Bish, D. L.'
_publ_section_title
;
 Crystal structures of a natural and a Cs-exchanged clinoptilolite
 natural sample
;
_journal_name_full               'American Mineralogist'
_journal_page_first              522
_journal_page_last               528
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum
'Al2.74 Ca1.78 H21.94 K1.28 Na1.78 O45.58 Si15.26'
_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                 116.39
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.633
_cell_length_b                   17.941
_cell_length_c                   7.400
_cell_volume                     2097.058
_database_code_amcsd             0001304
_exptl_crystal_density_diffrn    2.243
_cod_original_formula_sum
'(Si15.26 Al2.74) Na1.78 Ca1.78 K1.28 O45.58 H21.94'
_cod_database_code               9001274
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_type_symbol
_atom_site_attached_hydrogens
Si1 0.17890 0.17050 0.09530 0.87000 Si 0
Al1 0.17890 0.17050 0.09530 0.13000 Al 0
Si2 0.21310 0.41040 0.50300 0.67000 Si 0
Al2 0.21310 0.41040 0.50300 0.33000 Al 0
Si3 0.20800 0.19070 0.71520 0.90000 Si 0
Al3 0.20800 0.19070 0.71520 0.10000 Al 0
Si4 0.06540 0.29890 0.41290 0.92000 Si 0
Al4 0.06540 0.29890 0.41290 0.08000 Al 0
Si5 0.00000 0.21600 0.00000 0.91000 Si 0
Al5 0.00000 0.21600 0.00000 0.09000 Al 0
Na1 0.14780 0.00000 0.66610 0.50000 Na 0
Ca1 0.14780 0.00000 0.66610 0.50000 Ca 0
Na2 0.04040 0.50000 0.21670 0.39000 Na 0
Ca2 0.04040 0.50000 0.21670 0.39000 Ca 0
K3 0.23440 0.50000 0.02520 0.64000 K 0
O1 0.19730 0.50000 0.45710 1.00000 O 0
O2 0.23200 0.12120 0.61380 1.00000 O 0
O3 0.18350 0.15650 0.88590 1.00000 O 0
O4 0.23560 0.10650 0.25180 1.00000 O 0
O5 0.00000 0.32450 0.50000 1.00000 O 0
O6 0.08110 0.16140 0.05700 1.00000 O 0
O7 0.12740 0.23430 0.54840 1.00000 O 0
O8 0.01100 0.26820 0.18570 1.00000 O 0
O9 0.21190 0.25340 0.18300 1.00000 O 0
O10 0.11740 0.37230 0.40790 1.00000 O 0
Wat2 0.07980 0.00000 0.85310 0.98000 O 2
Wat3 0.07980 0.41900 0.96550 0.89000 O 2
Wat4 0.00000 0.50000 0.50000 1.00000 O 2
Wat5 0.02020 0.09010 0.52500 0.36000 O 2
Wat6 0.08650 0.00000 0.26540 0.81000 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
;
2023-05-18T11:36:39+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 0001304
