#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009307.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_9009307
loop_
_publ_author_name
'Mazzi, F.'
'Galli, E.'
_publ_section_title
;
 The tetrahedral framework of chabazite
 Note: Occupancies invented to match formula and refinement
 Sample: C 4a, trigonal refinement
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              461
_journal_page_last               480
_journal_volume                  1983
_journal_year                    1983
_chemical_compound_source        'Richmond, Melbourne, Victoria, Australia'
_chemical_formula_sum            'Al4.056 Ca0.581 K0.269 Na0.84 O24 Si7.944'
_chemical_name_mineral           Chabazite-Na
_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                94.137
_cell_angle_beta                 94.137
_cell_angle_gamma                94.137
_cell_length_a                   9.4376
_cell_length_b                   9.4376
_cell_length_c                   9.4376
_cell_volume                     833.685
_database_code_amcsd             0014781
_exptl_crystal_density_diffrn    1.533
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Na.84 Ca.581 K.269 (Si7.944 Al4.056) O24'
_cod_database_code               9009307
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaX1 0.05711 0.05711 0.05711 0.05443 0.05443 0.05443
CaX1 0.05711 0.05711 0.05711 0.05443 0.05443 0.05443
KX1 0.05711 0.05711 0.05711 0.05443 0.05443 0.05443
Si 0.01160 0.00848 0.01562 0.00223 0.00089 -0.00178
Al 0.01160 0.00848 0.01562 0.00223 0.00089 -0.00178
O1 0.03123 0.03123 0.03525 -0.00045 -0.00848 -0.00848
O2 0.03569 0.03569 0.01428 -0.00134 0.00357 0.00357
O3 0.02008 0.02008 0.05532 0.00714 0.00045 0.00045
O4 0.03079 0.03079 0.03569 0.01026 0.00848 0.00848
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
NaX1 0.20890 0.20890 0.20890 0.15000 0.04939
CaX1 0.20890 0.20890 0.20890 0.11000 0.04939
KX1 0.20890 0.20890 0.20890 0.04000 0.04939
NaX2 0.57670 0.57670 0.21320 0.01500 0.05193
CaX2 0.57670 0.57670 0.21320 0.01100 0.05193
KX2 0.57670 0.57670 0.21320 0.01400 0.05193
NaX3 0.40300 0.40300 0.40300 0.12000 0.10005
CaX3 0.40300 0.40300 0.40300 0.08000 0.10005
KX3 0.40300 0.40300 0.40300 0.03000 0.10005
NaX4 0.50000 0.50000 0.00000 0.07000 0.12792
CaX4 0.50000 0.50000 0.00000 0.04500 0.12792
KX4 0.50000 0.50000 0.00000 0.01500 0.12792
Si 0.10338 0.33257 -0.12461 0.66200 0.01203
Al 0.10338 0.33257 -0.12461 0.33800 0.01203
O1 0.26500 -0.26500 0.00000 1.00000 0.03420
O2 0.15040 -0.15040 0.50000 1.00000 0.02913
O3 0.25220 0.25220 -0.10820 1.00000 0.03166
O4 0.02320 0.02320 0.31720 1.00000 0.03166
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014781