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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/9/01/64/9016487.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_9016487
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 = 150 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 H4.92 O19 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                 91.067
_cell_angle_gamma                90
_cell_length_a                   21.524
_cell_length_b                   8.667
_cell_length_c                   9.292
_cell_formula_units_Z            4
_cell_volume                     1733.108
_database_code_amcsd             0019714
_exptl_crystal_density_diffrn    2.335
_cod_original_formula_sum        'Ca2 Al4 Si4 O19 H4.92'
_cod_database_code               9016487
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_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.35172 0.21062 0.04383 1.00000 0.02130
Al1 0.11439 0.09085 0.60152 1.00000 0.01490
Al2 0.19875 0.31896 0.28582 1.00000 0.01390
Si1 0.06687 0.18563 0.28767 1.00000 0.01540
Si2 0.24008 0.01065 0.46284 1.00000 0.01390
O1 0.06940 0.01810 0.21430 1.00000 0.02020
O2 0.07327 0.17480 0.46090 1.00000 0.02080
O3 0.12215 0.29320 0.22250 1.00000 0.01780
O4 0.17264 0.03040 0.02930 1.00000 0.01610
O5 0.20593 0.46910 0.41260 1.00000 0.01650
O6 0.23476 0.15800 0.36080 1.00000 0.01840
O7 0.23635 0.35860 0.12320 1.00000 0.01630
O8 0.00000 0.26710 0.25000 1.00000 0.01850
O9 0.35323 0.26320 0.28840 1.00000 0.02560
O11A 0.04020 0.33300 -0.07800 0.27000 0.09200
O11B 0.45440 0.27960 0.08130 0.73000 0.03700
H1 0.49200 0.26600 0.03300 0.73000 0.05000
H2 0.46700 0.36800 0.13200 0.73000 0.05000
H3 0.31680 0.22400 0.33000 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019714
