#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014807.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_9014807
loop_
_publ_author_name
'Calligaris, M.'
'Nardin, G.'
'Randaccio, L.'
_publ_section_title
;
 Cation-site location in a natural chabazite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              602
_journal_page_last               605
_journal_paper_doi               10.1107/S0567740882003483
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        'Northeast Azerbaijan'
_chemical_formula_sum            'Al3.804 Ca1.359 H15.36 O31.68 Si8.304 Sr0.291'
_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                94.20
_cell_angle_beta                 94.20
_cell_angle_gamma                94.20
_cell_formula_units_Z            1
_cell_length_a                   9.421
_cell_length_b                   9.421
_cell_length_c                   9.421
_cell_volume                     829.077
_database_code_amcsd             0017693
_exptl_crystal_density_diffrn    1.879
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ca1.359 Sr.291 Al3.804 Si8.304 O31.68 H15.36'
_cod_database_code               9014807
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.20380 0.20380 0.20380 0.43650 ? Ca 0
Sr1 0.20380 0.20380 0.20380 0.09350 ? Sr 0
Ca2 0.40650 0.40650 0.40650 0.19760 ? Ca 0
Sr2 0.40650 0.40650 0.40650 0.04240 ? Sr 0
Ca3 0.00000 0.00000 0.00000 0.09060 ? Ca 0
Sr3 0.00000 0.00000 0.00000 0.01940 ? Sr 0
Al1 0.10440 0.33380 0.87490 0.31700 ? Al 0
Si1 0.10440 0.33380 0.87490 0.69200 ? Si 0
O1 0.26380 -0.26380 0.00000 1.00000 ? O 0
O2 0.15480 -0.15480 0.50000 1.00000 ? O 0
O3 0.25150 0.25150 0.89460 1.00000 ? O 0
O4 0.02480 0.02480 0.32770 1.00000 ? O 0
Wat5 0.41800 0.41800 0.75990 0.57000 0.06839 O 2
Wat6 0.50000 0.50000 0.00000 0.50000 0.07346 O 2
Wat7 0.20240 0.31010 0.49130 0.23000 0.12538 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
;
2023-05-23T09:22:22+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 0017693
