#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009305.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_9009305
loop_
_publ_author_name
'Mazzi, F.'
'Galli, E.'
_publ_section_title
;
 The tetrahedral framework of chabazite
 Locality: Wasson's Bluff, Two Island, Nova Scotia, Canada
 Note: Occupancies invented to match formula and refinement
 Sample: C 1a, 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_formula_sum            'Al3.156 Ca1.01 K0.164 Na0.226 O24 Si8.844'
_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                94.364
_cell_angle_beta                 94.364
_cell_angle_gamma                94.364
_cell_length_a                   9.4012
_cell_length_b                   9.4012
_cell_length_c                   9.4012
_cell_volume                     823.285
_exptl_crystal_density_diffrn    1.552
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig
'Ca1.01 Na.226 K.164 (Si8.844 Al3.156) O24'
_cod_database_code               9009305
_amcsd_database_code             AMCSD#0011864
loop_
_symmetry_equiv_pos_as_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
CaX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704
NaX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704
KX1 0.06676 0.06676 0.06676 0.05704 0.05704 0.05704
Si 0.01061 0.00973 0.01459 0.00044 -0.00088 -0.00044
Al 0.01061 0.00973 0.01459 0.00044 -0.00088 -0.00044
O1 0.02697 0.02697 0.03935 0.00000 -0.01150 -0.01150
O2 0.03228 0.03228 0.01282 0.00265 0.00000 0.00000
O3 0.01945 0.01945 0.05969 0.00707 0.00442 0.00442
O4 0.02785 0.02785 0.03670 0.01194 0.00796 0.00796
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
CaX1 0.22600 0.22600 0.22600 0.15000 0.05953
NaX1 0.22600 0.22600 0.22600 0.02800 0.05953
KX1 0.22600 0.22600 0.22600 0.02200 0.05953
CaX2 0.58010 0.58010 0.23400 0.02000 0.03166
NaX2 0.58010 0.58010 0.23400 0.00500 0.03166
KX2 0.58010 0.58010 0.23400 0.00500 0.03166
CaX3 0.40520 0.40520 0.40520 0.16000 0.05953
NaX3 0.40520 0.40520 0.40520 0.04000 0.05953
KX3 0.40520 0.40520 0.40520 0.03000 0.05953
CaX4 0.50000 0.50000 0.00000 0.09000 0.12665
NaX4 0.50000 0.50000 0.00000 0.02000 0.12665
KX4 0.50000 0.50000 0.00000 0.01000 0.12665
Si 0.10459 0.33338 -0.12420 0.73700 0.01178
Al 0.10459 0.33338 -0.12420 0.26300 0.01178
O1 0.26200 -0.26200 0.00000 1.00000 0.03293
O2 0.15220 -0.15220 0.50000 1.00000 0.02660
O3 0.25250 0.25250 -0.10770 1.00000 0.03293
O4 0.02490 0.02490 0.32380 1.00000 0.03040