#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005756.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_9005756
loop_
_publ_author_name
'Alberti, A.'
'Rinaldi, R.'
'Vezzalini, G.'
_publ_section_title
;
 Dynamics of dehydration in stilbite-type structures; stellerite phase B
 Sample: Stellerite phase B
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              365
_journal_page_last               375
_journal_paper_doi               10.1007/BF00307578
_journal_volume                  2
_journal_year                    1978
_chemical_formula_sum
'Al3.978 Ca1.389 H2.8 K0.014 Mg0.008 Na0.189 O36.64 Si14.022'
_chemical_name_mineral           Stellerite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2a 2a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.62
_cell_length_b                   17.16
_cell_length_c                   16.68
_cell_volume                     3898.436
_database_code_amcsd             0007338
_exptl_crystal_density_diffrn    1.961
_cod_original_formula_sum
'Si14.022 Al3.978 O36.64 Ca1.389 Na.189 K.014 Mg.008 H2.8'
_cod_database_code               9005756
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,-z
1/2+x,1/2+y,1/2-z
1/2-x,-y,z
1/2-x,1/2-y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
SiT1 0.13440 0.35410 0.13730 0.77900 Si 0
AlT1 0.13440 0.35410 0.13730 0.22100 Al 0
SiT1P 0.13900 0.26900 0.38330 0.70110 Si 0
AlT1P 0.13900 0.26900 0.38330 0.19890 Al 0
SiT3 0.05130 0.41090 0.30450 0.77900 Si 0
AlT3 0.05130 0.41090 0.30450 0.22100 Al 0
SiT4 0.13940 0.18610 0.21880 0.70110 Si 0
AlT4 0.13940 0.18610 0.21880 0.19890 Al 0
SiT5 0.00000 0.32220 0.00000 0.77900 Si 0
AlT5 0.00000 0.32220 0.00000 0.22100 Al 0
SiT1PD 0.14100 0.30200 0.43400 0.07790 Si 0
AlT1PD 0.14100 0.30200 0.43400 0.02210 Al 0
SiT4D 0.14900 0.16800 0.17400 0.07790 Si 0
AlT4D 0.14900 0.16800 0.17400 0.02210 Al 0
O1 0.06370 0.37690 0.06490 1.00000 O 0
O1P 0.07410 0.23430 0.45790 1.00000 O 0
O3 0.12840 0.25690 0.15250 1.00000 O 0
O3P 0.12260 0.21560 0.30630 0.90000 O 0
O4 0.10800 0.40060 0.21730 1.00000 O 0
O4P 0.10300 0.35670 0.36930 1.00000 O 0
O7 0.25000 0.38290 0.11190 1.00000 O 0
O7P 0.25000 0.26750 0.41490 1.00000 O 0
O8 0.06780 0.11940 0.19980 1.00000 O 0
O9 0.05190 0.50000 0.33110 1.00000 O 0
O10 0.25000 0.15520 0.20630 1.00000 O 0
O-H1 0.15000 0.13000 0.01000 0.10000 O 1
O-H2 0.16000 0.13000 0.08000 0.10000 O 1
CaC1 0.25000 0.25200 0.05000 0.26908 Ca 0
NaC1 0.25000 0.25200 0.05000 0.03658 Na 0
KC1 0.25000 0.25200 0.05000 0.00279 K 0
MgC1 0.25000 0.25200 0.05000 0.00155 Mg 0
CaC2 0.21600 0.00000 0.18800 0.08680 Ca 0
NaC2 0.21600 0.00000 0.18800 0.01180 Na 0
KC2 0.21600 0.00000 0.18800 0.00090 K 0
MgC2 0.21600 0.00000 0.18800 0.00050 Mg 0
CaC3 0.00000 0.00000 0.50000 0.13020 Ca 0
NaC3 0.00000 0.00000 0.50000 0.01770 Na 0
KC3 0.00000 0.00000 0.50000 0.00135 K 0
MgC3 0.00000 0.00000 0.50000 0.00075 Mg 0
CaC4 0.25000 0.50000 0.21100 0.54684 Ca 0
NaC4 0.25000 0.50000 0.21100 0.07434 Na 0
KC4 0.25000 0.50000 0.21100 0.00567 K 0
MgC4 0.25000 0.50000 0.21100 0.00315 Mg 0
Wat1 0.25000 0.00000 0.35500 0.24000 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
;
2023-05-23T09:13:40+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
;
2024-08-02T12:21:02+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007338
