#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$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_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
Ca1 0.35500 0.47800 0.58600 0.16250
Al1 0.10450 0.33400 0.87550 0.32500
Si1 0.10450 0.33400 0.87550 0.67500
O1 0.26200 -0.26200 0.00000 1.00000
O2 0.15800 -0.15800 0.50000 1.00000
O3 0.25200 0.25200 0.89700 1.00000
O4 0.02500 0.02500 0.32400 1.00000
Wat1 0.24400 0.24400 0.57100 1.00000
Wat2 0.20000 0.20000 0.20000 1.00000
Wat3 0.50000 0.50000 0.00000 1.00000
Wat4 0.41500 0.41500 0.41500 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017691