#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001512.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_9001512
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 3
 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 Ca0.16 H2.42 K1.08 Na0.38 O38.42 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                 116.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.610
_cell_length_b                   17.456
_cell_length_c                   7.360
_cell_volume                     2019.978
_database_code_amcsd             0001550
_exptl_crystal_density_diffrn    1.970
_cod_original_formula_sum
'(Si14.52 Al3.48) O38.42 Na.38 Ca.16 Ba.16 K1.08 H2.42'
_cod_database_code               9001512
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 0.18000 0.16440 0.09540 0.80000 ? Si 0
Al1 0.18000 0.16440 0.09540 0.20000 ? Al 0
Si2 0.29440 0.08930 0.50550 0.70000 ? Si 0
Al2 0.29440 0.08930 0.50550 0.30000 ? Al 0
Si3 0.28780 0.31340 0.27520 0.83000 ? Si 0
Al3 0.28780 0.31340 0.27520 0.17000 ? Al 0
Si4 0.06580 0.29040 0.41650 0.84000 ? Si 0
Al4 0.06580 0.29040 0.41650 0.16000 ? Al 0
Si5 0.00000 0.20820 0.00000 0.92000 ? Si 0
Al5 0.00000 0.20820 0.00000 0.08000 ? Al 0
O1 0.31440 0.00000 0.55600 1.00000 ? O 0
O2 0.24410 0.11750 0.63210 1.00000 ? O 0
O3 0.19070 0.14310 -0.10790 1.00000 ? O 0
O4 0.23730 0.10050 0.26310 1.00000 0.05000 O 0
O5 0.00000 0.31460 0.50000 1.00000 ? O 0
O6 0.08140 0.15490 0.05070 1.00000 ? O 0
O7 0.37090 0.27520 0.44810 1.00000 ? O 0
O8 0.01400 0.26210 0.18770 1.00000 ? O 0
O9 0.21290 0.25050 0.16930 1.00000 ? O 0
O10 0.11600 0.36650 0.41650 1.00000 ? O 0
Na 0.21400 0.00000 0.80000 0.19000 ? Na 0
Ca 0.45400 0.00000 0.71800 0.08000 ? Ca 0
Ba 0.24400 0.50000 0.06400 0.08000 ? Ba 0
K1 0.24400 0.50000 0.06400 0.46000 ? K 0
K2 0.22000 0.00000 0.01000 0.08000 0.05000 K 0
O-H11 0.08400 0.00000 0.89700 0.21000 ? O 1
O-H12 0.39200 0.92200 0.07000 0.37000 ? O 1
O-H13 0.00000 0.50000 0.50000 0.40000 ? O 1
O-H14 0.11600 0.00000 0.13000 0.06000 ? 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 0001550
