#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015212.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_9015212
loop_
_publ_author_name
'Smith, J. V.'
'Rinaldi, F.'
'Dent Glasser, L. S.'
_publ_section_title
;
 Crystal structures with a chabazite framework.
 II. Hydrated Ca-chabazite at room temperature
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              45
_journal_page_last               53
_journal_paper_doi               10.1107/S0365110X63000074
_journal_volume                  16
_journal_year                    1963
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3.9 Ca1.95 H26 O37 Si8.1'
_chemical_name_mineral           Chabazite-Ca
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                94.28
_cell_angle_beta                 94.28
_cell_angle_gamma                94.28
_cell_formula_units_Z            1
_cell_length_a                   9.42
_cell_length_b                   9.42
_cell_length_c                   9.42
_cell_volume                     828.533
_database_code_amcsd             0017691
_exptl_crystal_density_diffrn    2.062
_cod_original_cell_volume        828.534
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ca1.95 (Al3.9 Si8.1) O37 H26'
_cod_database_code               9015212
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-z,-y
-z,-x,-y
y,x,z
y,z,x
-z,-y,-x
-x,-y,-z
x,z,y
z,x,y
-y,-x,-z
-y,-z,-x
z,y,x
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
Ca1 0.35500 0.47800 0.58600 0.16250 Ca 0
Al1 0.10450 0.33400 0.87550 0.32500 Al 0
Si1 0.10450 0.33400 0.87550 0.67500 Si 0
O1 0.26200 -0.26200 0.00000 1.00000 O 0
O2 0.15800 -0.15800 0.50000 1.00000 O 0
O3 0.25200 0.25200 0.89700 1.00000 O 0
O4 0.02500 0.02500 0.32400 1.00000 O 0
Wat1 0.24400 0.24400 0.57100 1.00000 O 2
Wat2 0.20000 0.20000 0.20000 1.00000 O 2
Wat3 0.50000 0.50000 0.00000 1.00000 O 2
Wat4 0.41500 0.41500 0.41500 1.00000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:51+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017691
