#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/29/9002902.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_9002902
loop_
_publ_author_name
'Dobelin, N.'
'Armbruster, T.'
_publ_section_title
;
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: fully hydrated at room temperature
;
_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 O48.88 Si13.5 Sr2.116'
_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                 116.627
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.714
_cell_length_b                   18.000
_cell_length_c                   7.430
_cell_volume                     2117.814
_database_code_amcsd             0002991
_exptl_crystal_density_diffrn    2.356
_cod_original_formula_sum        'Sr2.116 (Si13.5 Al4.5) O48.88 H34'
_cod_database_code               9002902
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 0.15021 0.00000 0.67890 0.75900 0.02799 Sr 0
Sr2 0.85360 0.00000 0.34370 0.45700 0.03990 Sr 0
Sr3 0.46610 0.00000 0.81240 0.78000 0.01722 Sr 0
Sr4 0.47700 0.00000 0.75200 0.12000 0.03166 Sr 0
Si1 0.82240 0.82870 0.91260 0.75000 0.01368 Si 0
Al1 0.82240 0.82870 0.91260 0.25000 0.01368 Al 0
Si1* 0.17950 0.16957 0.09930 0.75000 0.01381 Si 0
Al1* 0.17950 0.16957 0.09930 0.25000 0.01381 Al 0
Si2 0.71440 0.91001 0.50900 0.75000 0.01558 Si 0
Al2 0.71440 0.91001 0.50900 0.25000 0.01558 Al 0
Si2* 0.28870 0.09057 0.50570 0.75000 0.01355 Si 0
Al2* 0.28870 0.09057 0.50570 0.25000 0.01355 Al 0
Si3 0.70590 0.69056 0.71900 0.75000 0.01343 Si 0
Al3 0.70590 0.69056 0.71900 0.25000 0.01343 Al 0
Si3* 0.29150 0.30856 0.28580 0.75000 0.01317 Si 0
Al3* 0.29150 0.30856 0.28580 0.25000 0.01317 Al 0
Si4 0.93610 0.70057 0.59210 0.75000 0.01431 Si 0
Al4 0.93610 0.70057 0.59210 0.25000 0.01431 Al 0
Si4* 0.06480 0.30095 0.41400 0.75000 0.01355 Si 0
Al4* 0.06480 0.30095 0.41400 0.25000 0.01355 Al 0
Si5 0.00230 0.78463 0.00690 0.75000 0.01456 Si 0
Al5 0.00230 0.78463 0.00690 0.25000 0.01456 Al 0
O1 0.70530 0.00000 0.47100 1.00000 0.03293 O 0
O1* 0.30600 0.00000 0.54900 1.00000 0.02026 O 0
O2 0.76860 0.87660 0.39280 1.00000 0.03546 O 0
O2* 0.22870 0.11860 0.61350 1.00000 0.02166 O 0
O3 0.81880 0.84550 0.12330 1.00000 0.02748 O 0
O3* 0.17870 0.15100 0.88130 1.00000 0.02571 O 0
O4 0.76630 0.89250 0.75430 1.00000 0.03065 O 0
O4* 0.24220 0.10940 0.25890 1.00000 0.01925 O 0
O5 0.99810 0.67310 0.49400 1.00000 0.03432 O 0
O6 0.91990 0.83720 0.94940 1.00000 0.02419 O 0
O6* 0.08390 0.16010 0.07950 1.00000 0.01710 O 0
O7 0.62400 0.73440 0.54840 1.00000 0.03166 O 0
O7* 0.36980 0.26320 0.45190 1.00000 0.03800 O 0
O8 0.99570 0.73580 0.81650 1.00000 0.02596 O 0
O8* 0.01160 0.27330 0.18380 1.00000 0.02926 O 0
O9 0.78850 0.74550 0.83060 1.00000 0.02254 O 0
O9* 0.21050 0.25470 0.17110 1.00000 0.02153 O 0
O10 0.88660 0.62700 0.61350 1.00000 0.01938 O 0
O10* 0.11850 0.37430 0.41060 1.00000 0.03293 O 0
Wat1 0.27890 0.00000 0.03000 1.00000 0.03926 O 2
Wat2 0.73360 0.00000 0.01000 1.00000 0.05699 O 2
Wat3 0.50810 0.00000 0.51300 1.00000 0.06206 O 2
Wat4 0.58940 0.91030 0.96600 1.00000 0.05446 O 2
Wat5 0.07990 0.00000 0.91000 0.84000 0.06079 O 2
Wat6 0.09850 0.00000 0.28600 0.87000 0.07346 O 2
Wat7 0.42290 0.07970 0.03900 0.97000 0.04433 O 2
Wat8 0.02180 0.08870 0.49000 0.76000 0.06206 O 2
Wat9 0.98300 0.09000 0.53100 0.35000 0.04939 O 2
Wat10 0.90900 0.00000 0.75700 0.69000 0.10132 O 2
Wat11 0.92100 0.00000 0.10800 0.71000 0.10385 O 2
Wat12 0.53700 0.00000 0.19900 0.43000 0.05003 O 2
Wat13 0.23900 0.00000 0.90300 0.18000 0.02913 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 0002991
