#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001509.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_9001509
loop_
_publ_author_name
'Armbruster, T.'
_publ_section_title
;
 Dehydration mechanism of clinoptilolite and heulandite: Single-crystal X-ray
 study of Na-poor, Ca-, K-, Mg-rich clinoptilolite at 100 K
 Sample Natural
 Data obtained from the ICSD
;
_journal_name_full               'American Mineralogist'
_journal_page_first              260
_journal_page_last               264
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum
'Al3.48 Ba0.16 Ca0.784 H12.2 K0.28 Mg0.36 Na0.96 O48.2 Si14.52'
_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                 116.45
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.622
_cell_length_b                   17.895
_cell_length_c                   7.399
_cell_volume                     2089.007
_database_code_amcsd             0001547
_exptl_crystal_density_diffrn    2.194
_cod_original_formula_sum
'(Si14.52 Al3.48) O48.2 Na.96 Ca.784 Ba.16 K.28 Mg.36 H12.2'
_cod_database_code               9001509
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 0.17930 0.16960 0.09770 0.80000 ? Si 0
Al1 0.17930 0.16960 0.09770 0.20000 ? Al 0
Si2 0.28610 0.08930 0.49790 0.70000 ? Si 0
Al2 0.28610 0.08930 0.49790 0.30000 ? Al 0
Si3 0.29370 0.30940 0.28560 0.83000 ? Si 0
Al3 0.29370 0.30940 0.28560 0.17000 ? Al 0
Si4 0.06480 0.30010 0.41240 0.84000 ? Si 0
Al4 0.06480 0.30010 0.41240 0.16000 ? Al 0
Si5 0.00000 0.21710 0.00000 0.92000 ? Si 0
Al5 0.00000 0.21710 0.00000 0.08000 ? Al 0
O1 0.30220 0.00000 0.54470 1.00000 ? O 0
O2 0.23010 0.12100 0.60970 1.00000 ? O 0
O3 0.18270 0.15460 -0.11500 1.00000 ? O 0
O4 0.23540 0.10460 0.25320 1.00000 ? O 0
O5 0.00000 0.32820 0.50000 1.00000 ? O 0
O6 0.08150 0.16270 0.06330 1.00000 ? O 0
O7 0.37640 0.26700 0.45200 1.00000 ? O 0
O8 0.00840 0.27040 0.18340 1.00000 0.05000 O 0
O9 0.21400 0.25250 0.18420 1.00000 0.10000 O 0
O10 0.11930 0.37230 0.40630 1.00000 ? O 0
Na 0.14220 0.00000 0.67460 0.48000 ? Na 0
Ca 0.45840 0.00000 0.80110 0.39200 ? Ca 0
Ba 0.24800 0.50000 0.05500 0.08000 ? Ba 0
K 0.24800 0.50000 0.05500 0.14000 ? K 0
Mg 0.00000 0.00000 0.50000 0.36000 ? Mg 0
O-H11 0.71100 0.00000 0.97300 0.30000 ? O 1
O-H12 0.09600 0.00000 0.78400 1.00000 ? O 1
O-H13 0.41980 0.91890 0.03480 1.00000 ? O 1
O-H14 0.00000 0.50000 0.50000 1.00000 ? O 1
O-H15 -0.00700 0.10140 0.57300 0.41000 ? O 1
O-H16 0.04400 0.00000 0.08000 0.53000 ? O 1
O-H17 0.44000 0.46600 0.68600 0.30000 ? O 1
O-H18 0.10100 0.00000 0.11200 0.19000 ? O 1
O-H19 0.36300 0.00000 0.19200 0.16000 ? O 1
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:47:22+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:00+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH11' -> 'O-H11'
'OH12' -> 'O-H12'
'OH13' -> 'O-H13'
'OH14' -> 'O-H14'
'OH15' -> 'O-H15'
'OH16' -> 'O-H16'
'OH17' -> 'O-H17'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001547
