#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/63/9016306.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_9016306
loop_
_publ_author_name
'Alberti, A.'
'Galli, E.'
'Vezzalini, G.'
'Passaglia, E.'
'Zanazzi, P. F.'
_publ_section_title
;
 Position of cations and water molecules in hydrated chabazite.
 Natural and Na-, Ca-, Sr- and K-exchanged chabazites
 Note: Sr-exchanged
;
_journal_name_full               Zeolites
_journal_page_first              303
_journal_page_last               309
_journal_paper_doi               10.1016/S0144-2449(82)80075-4
_journal_volume                  2
_journal_year                    1982
_chemical_compound_source        'Keller, Nidda, Germany'
_chemical_formula_sum            'Al3.6 H20.8 O34.4 Si8.4 Sr2.03'
_chemical_name_mineral           Chabazite-Sr
_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                93.87
_cell_angle_beta                 93.87
_cell_angle_gamma                93.87
_cell_length_a                   9.416
_cell_length_b                   9.416
_cell_length_c                   9.416
_cell_formula_units_Z            1
_cell_volume                     828.850
_database_code_amcsd             0017690
_exptl_crystal_density_diffrn    2.168
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Sr2.03 (Al3.6 Si8.4) O34.4 H20.8'
_cod_database_code               9016306
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Sr Sr1 0.00000 0.00000 0.00000 0.11000 0.05573
Sr Sr2 0.19180 0.19180 0.19180 0.31000 0.03546
Sr Sr3 0.41330 0.41330 0.41330 0.35000 0.03926
Sr Sr4 0.57100 0.57100 0.27000 0.10000 0.05826
Al Al1 0.10300 0.33380 0.87260 0.30000 0.01241
Si Si1 0.10300 0.33380 0.87260 0.70000 0.01241
O  O1 0.26620 -0.26620 0.00000 1.00000 0.03192
O  O2 0.15410 -0.15410 0.50000 1.00000 0.02444
O  O3 0.24650 0.24650 0.89330 1.00000 0.03344
O  O4 0.01960 0.01960 0.32530 1.00000 0.02698
O  Wat1 0.50000 0.50000 0.00000 0.60000 0.13552
O  Wat2 0.23800 0.23800 0.49600 0.50000 0.11145
O  Wat3 0.14800 0.38200 0.50200 0.26000 0.15958
O  Wat4 0.35400 -0.35400 0.50000 0.23000 0.15578
O  Wat5 0.23700 0.23700 0.23700 0.55000 0.03293
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017690
