#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$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_formula_units_Z            1
_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_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
NaX1 0.20900 0.20850 0.20810 0.15000 0.05953 Na 0
CaX1 0.20900 0.20850 0.20810 0.11000 0.05953 Ca 0
KX1 0.20900 0.20850 0.20810 0.04000 0.05953 K 0
NaX2A 0.57650 0.21520 0.57830 0.01500 0.06206 Na 0
CaX2A 0.57650 0.21520 0.57830 0.01100 0.06206 Ca 0
KX2A 0.57650 0.21520 0.57830 0.01400 0.06206 K 0
NaX2B 0.57470 0.58080 0.21480 0.01500 0.06079 Na 0
CaX2B 0.57470 0.58080 0.21480 0.01100 0.06079 Ca 0
KX2B 0.57470 0.58080 0.21480 0.01400 0.06079 K 0
NaX2C 0.20920 0.56860 0.57580 0.01500 0.05319 Na 0
CaX2C 0.20920 0.56860 0.57580 0.01100 0.05319 Ca 0
KX2C 0.20920 0.56860 0.57580 0.01400 0.05319 K 0
NaX3 0.40380 0.40180 0.40330 0.12000 0.10512 Na 0
CaX3 0.40380 0.40180 0.40330 0.08000 0.10512 Ca 0
KX3 0.40380 0.40180 0.40330 0.03000 0.10512 K 0
NaX4A 0.50000 0.00000 0.50000 0.07000 0.14692 Na 0
CaX4A 0.50000 0.00000 0.50000 0.04500 0.14692 Ca 0
KX4A 0.50000 0.00000 0.50000 0.01500 0.14692 K 0
NaX4B 0.50000 0.50000 0.00000 0.07000 0.14818 Na 0
CaX4B 0.50000 0.50000 0.00000 0.04500 0.14818 Ca 0
KX4B 0.50000 0.50000 0.00000 0.01500 0.14818 K 0
NaX4C 0.00000 0.50000 0.50000 0.07000 0.15451 Na 0
CaX4C 0.00000 0.50000 0.50000 0.04500 0.15451 Ca 0
KX4C 0.00000 0.50000 0.50000 0.01500 0.15451 K 0
Si1 0.33300 0.10320 -0.12510 0.65900 0.01191 Si 0
Al1 0.33300 0.10320 -0.12510 0.34100 0.01191 Al 0
Si2 0.33220 -0.12490 0.10350 0.62100 0.01203 Si 0
Al2 0.33220 -0.12490 0.10350 0.37900 0.01203 Al 0
Si3 0.10310 -0.12460 0.33210 0.70200 0.01165 Si 0
Al3 0.10310 -0.12460 0.33210 0.29800 0.01165 Al 0
Si4 0.10270 0.33210 -0.12460 0.68400 0.01178 Si 0
Al4 0.10270 0.33210 -0.12460 0.31600 0.01178 Al 0
Si5 -0.12450 0.33290 0.10360 0.63500 0.01254 Si 0
Al5 -0.12450 0.33290 0.10360 0.36500 0.01254 Al 0
Si6 -0.12390 0.10380 0.33340 0.69100 0.01191 Si 0
Al6 -0.12390 0.10380 0.33340 0.30900 0.01191 Al 0
O1A -0.26500 0.00130 0.26580 1.00000 0.03546 O 0
O1B 0.26540 -0.26560 -0.00120 1.00000 0.03546 O 0
O1C 0.00040 0.26370 -0.26420 1.00000 0.03166 O 0
O2A -0.14940 0.50040 0.15050 1.00000 0.03040 O 0
O2B 0.14930 -0.15070 0.49900 1.00000 0.02660 O 0
O2C 0.50000 0.15090 -0.15100 1.00000 0.02913 O 0
O3A 0.25130 -0.10840 0.25190 1.00000 0.03166 O 0
O3B 0.25250 0.25170 -0.10960 1.00000 0.03040 O 0
O3C -0.10720 0.25260 0.25340 1.00000 0.03293 O 0
O4A 0.02410 0.31840 0.02320 1.00000 0.03420 O 0
O4B 0.02240 0.02300 0.31680 1.00000 0.03040 O 0
O4C 0.31700 0.02360 0.02270 1.00000 0.03166 O 0
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
;
2023-05-23T09:15:04+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 0014782
