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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009308.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_9009308
loop_
_publ_author_name
'Mazzi, F.'
'Galli, E.'
_publ_section_title
;
 The tetrahedral framework of chabazite
 Note: Occupancies invented to match formula and refinement
 Note: This structure matches the reported bond lengths for C 4b, not C 4a
 Sample: C 4a, triclinic 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            'Al4.016 Ca0.581 K0.269 Na0.84 O24 Si7.984'
_chemical_name_mineral           Chabazite-Na
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.214
_cell_angle_beta                 94.080
_cell_angle_gamma                94.104
_cell_length_a                   9.4410
_cell_length_b                   9.4344
_cell_length_c                   9.4375
_cell_volume                     833.707
_database_code_amcsd             0014782
_exptl_crystal_density_diffrn    1.533
_cod_original_formula_sum        'Na.84 Ca.581 K.269 (Si7.984 Al4.016) O24'
_cod_database_code               9009308
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
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 0.06788 0.06999 0.06647 0.06158 0.06070 0.06199
CaX1 0.06788 0.06999 0.06647 0.06158 0.06070 0.06199
KX1 0.06788 0.06999 0.06647 0.06158 0.06070 0.06199
Si1 0.00804 0.01204 0.01517 0.00134 -0.00045 0.00089
Al1 0.00804 0.01204 0.01517 0.00134 -0.00045 0.00089
Si2 0.00938 0.01650 0.01026 -0.00178 0.00179 0.00045
Al2 0.00938 0.01650 0.01026 -0.00178 0.00179 0.00045
Si3 0.01206 0.01382 0.00892 0.00134 0.00223 -0.00045
Al3 0.01206 0.01382 0.00892 0.00134 0.00223 -0.00045
Si4 0.01027 0.00892 0.01651 0.00268 0.00179 -0.00223
Al4 0.01027 0.00892 0.01651 0.00268 0.00179 -0.00223
Si5 0.01608 0.00936 0.01249 -0.00134 0.00134 0.00223
Al5 0.01608 0.00936 0.01249 -0.00134 0.00134 0.00223
Si6 0.01563 0.01159 0.00848 0.00089 -0.00357 0.00134
Al6 0.01563 0.01159 0.00848 0.00089 -0.00357 0.00134
O1A 0.03215 0.03834 0.03034 -0.01339 0.00045 -0.00758
O1B 0.03483 0.03566 0.03168 0.00089 -0.00759 -0.00624
O1C 0.03573 0.02809 0.02721 -0.00892 -0.00803 -0.00223
O2A 0.03751 0.01427 0.03748 0.00357 -0.00446 0.00223
O2B 0.03930 0.02898 0.01249 -0.00134 0.00625 -0.00045
O2C 0.01786 0.03968 0.03078 0.00357 0.00446 0.00223
O3A 0.02367 0.05483 0.01829 -0.00268 0.01071 0.00045
O3B 0.01340 0.02006 0.05800 0.00402 -0.00045 0.00134
O3C 0.05448 0.02229 0.02275 0.00134 0.00089 0.00669
O4A 0.03260 0.03745 0.03435 0.00669 0.01071 0.00981
O4B 0.02724 0.03433 0.03480 0.01249 0.00982 0.01293
O4C 0.03483 0.02987 0.03257 0.00625 0.00759 0.01070
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 0.20900 0.20850 0.20810 0.15000 0.05953
CaX1 0.20900 0.20850 0.20810 0.11000 0.05953
KX1 0.20900 0.20850 0.20810 0.04000 0.05953
NaX2A 0.57650 0.21520 0.57830 0.01500 0.06206
CaX2A 0.57650 0.21520 0.57830 0.01100 0.06206
KX2A 0.57650 0.21520 0.57830 0.01400 0.06206
NaX2B 0.57470 0.58080 0.21480 0.01500 0.06079
CaX2B 0.57470 0.58080 0.21480 0.01100 0.06079
KX2B 0.57470 0.58080 0.21480 0.01400 0.06079
NaX2C 0.20920 0.56860 0.57580 0.01500 0.05319
CaX2C 0.20920 0.56860 0.57580 0.01100 0.05319
KX2C 0.20920 0.56860 0.57580 0.01400 0.05319
NaX3 0.40380 0.40180 0.40330 0.12000 0.10512
CaX3 0.40380 0.40180 0.40330 0.08000 0.10512
KX3 0.40380 0.40180 0.40330 0.03000 0.10512
NaX4A 0.50000 0.00000 0.50000 0.07000 0.14692
CaX4A 0.50000 0.00000 0.50000 0.04500 0.14692
KX4A 0.50000 0.00000 0.50000 0.01500 0.14692
NaX4B 0.50000 0.50000 0.00000 0.07000 0.14818
CaX4B 0.50000 0.50000 0.00000 0.04500 0.14818
KX4B 0.50000 0.50000 0.00000 0.01500 0.14818
NaX4C 0.00000 0.50000 0.50000 0.07000 0.15451
CaX4C 0.00000 0.50000 0.50000 0.04500 0.15451
KX4C 0.00000 0.50000 0.50000 0.01500 0.15451
Si1 0.33300 0.10320 -0.12510 0.65900 0.01191
Al1 0.33300 0.10320 -0.12510 0.34100 0.01191
Si2 0.33220 -0.12490 0.10350 0.62100 0.01203
Al2 0.33220 -0.12490 0.10350 0.37900 0.01203
Si3 0.10310 -0.12460 0.33210 0.70200 0.01165
Al3 0.10310 -0.12460 0.33210 0.29800 0.01165
Si4 0.10270 0.33210 -0.12460 0.68400 0.01178
Al4 0.10270 0.33210 -0.12460 0.31600 0.01178
Si5 -0.12450 0.33290 0.10360 0.63500 0.01254
Al5 -0.12450 0.33290 0.10360 0.36500 0.01254
Si6 -0.12390 0.10380 0.33340 0.69100 0.01191
Al6 -0.12390 0.10380 0.33340 0.30900 0.01191
O1A -0.26500 0.00130 0.26580 1.00000 0.03546
O1B 0.26540 -0.26560 -0.00120 1.00000 0.03546
O1C 0.00040 0.26370 -0.26420 1.00000 0.03166
O2A -0.14940 0.50040 0.15050 1.00000 0.03040
O2B 0.14930 -0.15070 0.49900 1.00000 0.02660
O2C 0.50000 0.15090 -0.15100 1.00000 0.02913
O3A 0.25130 -0.10840 0.25190 1.00000 0.03166
O3B 0.25250 0.25170 -0.10960 1.00000 0.03040
O3C -0.10720 0.25260 0.25340 1.00000 0.03293
O4A 0.02410 0.31840 0.02320 1.00000 0.03420
O4B 0.02240 0.02300 0.31680 1.00000 0.03040
O4C 0.31700 0.02360 0.02270 1.00000 0.03166