#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001511.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_9001511
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 2
 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 Ca0.22 H2.58 K1.06 Na0.42 O38.58 Si14.52'
_chemical_name_mineral           Clinoptilolite-K
_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                 116.71
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.619
_cell_length_b                   17.503
_cell_length_c                   7.371
_cell_volume                     2030.552
_database_code_amcsd             0001549
_exptl_crystal_density_diffrn    1.968
_cod_original_formula_sum
'(Si14.52 Al3.48) O38.58 Na.42 Ca.22 Ba.16 K1.06 H2.58'
_cod_database_code               9001511
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 0.17990 0.16500 0.09550 0.80000 ? Si 0
Al1 0.17990 0.16500 0.09550 0.20000 ? Al 0
Si2 0.29380 0.08940 0.50500 0.70000 ? Si 0
Al2 0.29380 0.08940 0.50500 0.30000 ? Al 0
Si3 0.28820 0.31310 0.27590 0.83000 ? Si 0
Al3 0.28820 0.31310 0.27590 0.17000 ? Al 0
Si4 0.06570 0.29110 0.41580 0.84000 ? Si 0
Al4 0.06570 0.29110 0.41580 0.16000 ? Al 0
Si5 0.00000 0.20860 0.00000 0.92000 ? Si 0
Al5 0.00000 0.20860 0.00000 0.08000 ? Al 0
O1 0.31420 0.00000 0.55500 1.00000 ? O 0
O2 0.24310 0.11770 0.63080 1.00000 ? O 0
O3 0.19030 0.14430 -0.10840 1.00000 ? O 0
O4 0.23710 0.10110 0.26180 1.00000 0.05000 O 0
O5 0.00000 0.31580 0.50000 1.00000 ? O 0
O6 0.08150 0.15530 0.05160 1.00000 ? O 0
O7 0.37110 0.27450 0.44830 1.00000 ? O 0
O8 0.01360 0.26250 0.18830 1.00000 ? O 0
O9 0.21270 0.25100 0.17010 1.00000 ? O 0
O10 0.11580 0.36710 0.41440 1.00000 ? O 0
Na 0.20800 0.00000 0.78800 0.21000 ? Na 0
Ca 0.45600 0.00000 0.72800 0.11000 ? Ca 0
Ba 0.24420 0.50000 0.06350 0.08000 ? Ba 0
K1 0.24420 0.50000 0.06350 0.43000 ? K 0
K2 0.22000 0.00000 0.01000 0.10000 0.05000 K 0
O-H11 0.08600 0.00000 0.88600 0.27000 ? O 1
O-H12 0.39600 0.92000 0.07500 0.39000 ? O 1
O-H13 0.00000 0.50000 0.50000 0.40000 ? O 1
O-H14 0.10600 0.00000 0.11000 0.04000 ? 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
;
2023-05-10T18:47:23+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 0001549
