#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001510.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_9001510
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 Dehyd 1
 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 Ca0.444 H3.36 K0.84 Na0.56 O39.36 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                 116.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.588
_cell_length_b                   17.572
_cell_length_c                   7.389
_cell_volume                     2038.863
_database_code_amcsd             0001548
_exptl_crystal_density_diffrn    1.988
_cod_original_formula_sum
'(Si14.52 Al3.48) O39.36 Na.56 Ca.444 Ba.16 K.84 H3.36'
_cod_database_code               9001510
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 0.18030 0.16550 0.09580 0.80000 ? Si 0
Al1 0.18030 0.16550 0.09580 0.20000 ? Al 0
Si2 0.29410 0.08960 0.50600 0.70000 ? Si 0
Al2 0.29410 0.08960 0.50600 0.30000 ? Al 0
Si3 0.28790 0.31270 0.27580 0.83000 ? Si 0
Al3 0.28790 0.31270 0.27580 0.17000 ? Al 0
Si4 0.06510 0.29150 0.41320 0.84000 ? Si 0
Al4 0.06510 0.29150 0.41320 0.16000 ? Al 0
Si5 0.00000 0.20750 0.00000 0.92000 ? Si 0
Al5 0.00000 0.20750 0.00000 0.08000 ? Al 0
O1 0.31590 0.00000 0.55520 1.00000 ? O 0
O2 0.24180 0.11790 0.62820 1.00000 ? O 0
O3 0.18850 0.14640 -0.11090 1.00000 ? O 0
O4 0.23940 0.10300 0.26070 1.00000 0.05000 O 0
O5 0.00000 0.31670 0.50000 1.00000 ? O 0
O6 0.08200 0.15370 0.05550 1.00000 ? O 0
O7 0.37030 0.27200 0.44950 1.00000 ? O 0
O8 0.01160 0.26150 0.18580 1.00000 ? O 0
O9 0.21070 0.25250 0.16880 1.00000 ? O 0
O10 0.11370 0.36810 0.40380 1.00000 ? O 0
Na 0.19500 0.00000 0.76000 0.28000 ? Na 0
Ca 0.46320 0.00000 0.74800 0.22200 ? Ca 0
Ba 0.24130 0.50000 0.05700 0.08000 ? Ba 0
K1 0.24130 0.50000 0.05700 0.33000 ? K 0
K2 0.23000 0.00000 -0.01100 0.06000 0.05000 K 0
K3 0.21500 0.00000 0.14000 0.03000 0.05000 K 0
O-H11 0.08300 0.00000 0.87800 0.36000 ? O 1
O-H12 0.43300 0.91800 0.03700 0.41000 ? O 1
O-H13 0.00000 0.50000 0.50000 0.62000 ? O 1
O-H14 0.10100 0.00000 0.11200 0.19000 ? 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
;
2024-08-02T12:20:01+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH11' -> 'O-H11'
'OH12' -> 'O-H12'
'OH13' -> 'O-H13'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001548
