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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016156.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_9016156
loop_
_publ_author_name
'Lazic, B.'
'Armbruster, T.'
'Liebich, B. W.'
'Perfler, L.'
_publ_section_title
;
 Hydrogen-bond system and dehydration behavior of the natural zeolite partheite
 Note: T = 275 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1866
_journal_page_last               1873
_journal_paper_doi               10.2138/am.2012.4197
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Denezhkin Kamen, Urals Region, Russia'
_chemical_formula_sum            'Al4 Ca2 O17 Si4'
_chemical_name_mineral           Partheite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 78.86
_cell_angle_gamma                90
_cell_length_a                   20.82
_cell_length_b                   9.350
_cell_length_c                   8.359
_cell_formula_units_Z            4
_cell_volume                     1596.561
_database_code_amcsd             0019715
_exptl_crystal_density_diffrn    2.381
_cod_original_formula_sum        'Ca2 Al4 Si4 O17'
_cod_database_code               9016156
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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_U_iso_or_equiv
Ca1 0.33810 0.18780 0.06360 0.04850
Al1 0.09250 0.11230 0.63910 0.04520
Al2 0.20410 0.31300 0.28660 0.04190
Si1 0.06240 0.20070 0.29690 0.04380
Si2 0.24150 0.05250 0.45260 0.03940
O1 0.06970 0.05700 0.30360 0.09000
O2 0.05390 0.18470 0.49030 0.04500
O3 0.12910 0.29540 0.22520 0.05000
O4 0.17600 -0.09840 0.06590 0.05500
O5 0.19680 0.43100 0.45060 0.04300
O6 0.25250 0.15740 0.29240 0.04400
O7 0.25390 0.38420 0.39060 0.04000
O8 0.00000 0.28690 0.25000 0.03700
O9 0.41780 0.27200 0.18860 0.06400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019715
