#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001275.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_9001275
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
 Cs-exchanged sample
;
_journal_name_full               'American Mineralogist'
_journal_page_first              522
_journal_page_last               528
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'Al1.19 Cs0.995 H5.96 O21.64 Si7.81'
_chemical_name_mineral           Clinoptilolite-(Cs)
_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                 116.4
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.692
_cell_length_b                   17.945
_cell_length_c                   7.404
_cell_volume                     2105.499
_database_code_amcsd             0001305
_exptl_crystal_density_diffrn    2.322
_cod_original_formula_sum        '(Si7.81 Al1.19) O21.64 Cs.995 H5.96'
_cod_database_code               9001275
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
Si1 0.17810 0.16990 0.09370 0.88000 ? Si 0
Al1 0.17810 0.16990 0.09370 0.12000 ? Al 0
Si2 0.21390 0.41070 0.50690 0.71000 ? Si 0
Al2 0.21390 0.41070 0.50690 0.29000 ? Al 0
Si3 0.20960 0.19030 0.71670 0.90000 ? Si 0
Al3 0.20960 0.19030 0.71670 0.10000 ? Al 0
Si4 0.06740 0.29760 0.41830 0.92000 ? Si 0
Al4 0.06740 0.29760 0.41830 0.08000 ? Al 0
Si5 0.00000 0.21790 0.00000 0.99000 ? Si 0
Al5 0.00000 0.21790 0.00000 0.01000 ? Al 0
O1 0.19650 0.50000 0.46220 1.00000 ? O 0
O2 0.23590 0.12100 0.61830 1.00000 ? O 0
O3 0.18670 0.15530 0.88850 1.00000 ? O 0
O4 0.22980 0.10480 0.25010 1.00000 ? O 0
O5 0.00000 0.32090 0.50000 1.00000 ? O 0
O6 0.07900 0.16390 0.04560 1.00000 ? O 0
O7 0.12720 0.23040 0.54870 1.00000 ? O 0
O8 0.01570 0.27070 0.18680 1.00000 ? O 0
O9 0.21310 0.25160 0.18430 1.00000 ? O 0
O10 0.11990 0.37170 0.42790 1.00000 ? O 0
Cs1 0.02830 0.00000 0.12740 0.17900 ? Cs 0
Cs2 -0.01160 0.50000 0.47400 0.21700 ? Cs 0
Cs3 0.19130 0.50000 -0.03270 0.08800 ? Cs 0
Cs4 0.05930 0.00000 0.25210 0.18400 ? Cs 0
Cs5 0.28290 0.00000 0.97990 0.32700 ? Cs 0
Wat1 0.38090 0.50000 0.30110 1.00000 ? O 2
Wat2 0.42290 0.07710 0.03790 1.00000 ? O 2
Wat3 0.54120 0.00000 0.21410 0.64000 0.01127 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
;
2023-05-18T11:36:40+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 0001305
