#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/29/9002903.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_9002903
loop_
_publ_author_name
'Dobelin, N.'
'Armbruster, T.'
_publ_section_title
;
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: dehydrated at 100 deg C, measured at -170 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              527
_journal_page_last               533
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Al4.5 H34 O48.49 Si13.5 Sr2.094'
_chemical_name_mineral           Heulandite-Sr
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.653
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.698
_cell_length_b                   17.970
_cell_length_c                   7.426
_cell_volume                     2110.757
_database_code_amcsd             0002992
_exptl_crystal_density_diffrn    2.351
_cod_original_formula_sum        'Sr2.094 (Si13.5 Al4.5) O48.49 H34'
_cod_database_code               9002903
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
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
Sr1 0.14980 0.00000 0.68000 0.75200 0.02976 Sr 0
Sr2 0.85380 0.00000 0.34260 0.44200 0.04053 Sr 0
Sr3 0.46650 0.00000 0.81300 0.73000 0.01874 Sr 0
Sr4 0.47900 0.00000 0.75300 0.17000 0.02913 Sr 0
Si1 0.82230 0.82890 0.91280 0.75000 0.01393 Si 0
Al1 0.82230 0.82890 0.91280 0.25000 0.01393 Al 0
Si1* 0.17960 0.16920 0.09910 0.75000 0.01418 Si 0
Al1* 0.17960 0.16920 0.09910 0.25000 0.01418 Al 0
Si2 0.71370 0.90990 0.50810 0.75000 0.01646 Si 0
Al2 0.71370 0.90990 0.50810 0.25000 0.01646 Al 0
Si2* 0.28920 0.09040 0.50620 0.75000 0.01343 Si 0
Al2* 0.28920 0.09040 0.50620 0.25000 0.01343 Al 0
Si3 0.70640 0.69029 0.71930 0.75000 0.01343 Si 0
Al3 0.70640 0.69029 0.71930 0.25000 0.01343 Al 0
Si3* 0.29110 0.30864 0.28500 0.75000 0.01368 Si 0
Al3* 0.29110 0.30864 0.28500 0.25000 0.01368 Al 0
Si4 0.93600 0.70120 0.59220 0.75000 0.01418 Si 0
Al4 0.93600 0.70120 0.59220 0.25000 0.01418 Al 0
Si4* 0.06480 0.30050 0.41360 0.75000 0.01431 Si 0
Al4* 0.06480 0.30050 0.41360 0.25000 0.01431 Al 0
Si5 0.00220 0.78541 0.00660 0.75000 0.01494 Si 0
Al5 0.00220 0.78541 0.00660 0.25000 0.01494 Al 0
O1 0.70380 0.00000 0.47000 1.00000 0.03420 O 0
O1* 0.30670 0.00000 0.54800 1.00000 0.02406 O 0
O2 0.76710 0.87660 0.39100 1.00000 0.03800 O 0
O2* 0.22890 0.11840 0.61350 1.00000 0.02166 O 0
O3 0.81830 0.84600 0.12260 1.00000 0.02913 O 0
O3* 0.17880 0.15050 0.88120 1.00000 0.02546 O 0
O4 0.76560 0.89240 0.75370 1.00000 0.03293 O 0
O4* 0.24260 0.10960 0.25920 1.00000 0.01925 O 0
O5 0.99820 0.67390 0.49400 1.00000 0.03724 O 0
O6 0.91940 0.83780 0.94910 1.00000 0.02520 O 0
O6* 0.08370 0.15920 0.07830 1.00000 0.01735 O 0
O7 0.62440 0.73410 0.54820 1.00000 0.03546 O 0
O7* 0.36930 0.26350 0.45170 1.00000 0.03926 O 0
O8 0.99540 0.73680 0.81540 1.00000 0.02710 O 0
O8* 0.01150 0.27270 0.18350 1.00000 0.03014 O 0
O9 0.78910 0.74520 0.83280 1.00000 0.02318 O 0
O9* 0.20990 0.25470 0.17000 1.00000 0.02140 O 0
O10 0.88730 0.62750 0.61510 1.00000 0.02001 O 0
O10* 0.11790 0.37410 0.41020 1.00000 0.03546 O 0
Wat1 0.27890 0.00000 0.02700 1.00000 0.03800 O 2
Wat2 0.73400 0.00000 0.01100 1.00000 0.06079 O 2
Wat3 0.50810 0.00000 0.51300 1.00000 0.06713 O 2
Wat4 0.58950 0.90990 0.96400 1.00000 0.05573 O 2
Wat5 0.07740 0.00000 0.91100 0.81000 0.06079 O 2
Wat6 0.09860 0.00000 0.28800 0.80000 0.06713 O 2
Wat7 0.42280 0.08000 0.03700 0.91000 0.04813 O 2
Wat8 0.02100 0.08870 0.49100 0.67000 0.05826 O 2
Wat9 0.98500 0.09000 0.53000 0.40000 0.06459 O 2
Wat10 0.90900 0.00000 0.75400 0.60000 0.10639 O 2
Wat11 0.92100 0.00000 0.10800 0.73000 0.12032 O 2
Wat12 0.53700 0.00000 0.20000 0.40000 0.05003 O 2
Wat13 0.23800 0.00000 0.90000 0.19000 0.02660 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
;
2023-05-18T11:37:25+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
;
2024-08-02T12:20:24+03:00
;Changed the following '_atom_site_aniso_label' values:
'Si1'' -> 'Si1*'
'Al1'' -> 'Al1*'
'Si2'' -> 'Si2*'
'Al2'' -> 'Al2*'
'Si3'' -> 'Si3*'
'Al3'' -> 'Al3*'
'Si4'' -> 'Si4*'
'Al4'' -> 'Al4*'
'O1'' -> 'O1*'
'O2'' -> 'O2*'
'O3'' -> 'O3*'
'O4'' -> 'O4*'
'O6'' -> 'O6*'
'O7'' -> 'O7*'
'O8'' -> 'O8*'
'O9'' -> 'O9*'
'O10'' -> 'O10*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002992
