#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009306.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_9009306
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 1a, 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
'Wasson's Bluff, Two Island, Nova Scotia, Canada'
_chemical_formula_sum            'Al3.166 Ca1.01 K0.164 Na0.226 O24 Si8.821'
_chemical_name_mineral           Chabazite-Ca
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.337
_cell_angle_beta                 94.269
_cell_angle_gamma                94.403
_cell_formula_units_Z            1
_cell_length_a                   9.4094
_cell_length_b                   9.3955
_cell_length_c                   9.4012
_cell_volume                     823.601
_database_code_amcsd             0014780
_exptl_crystal_density_diffrn    1.551
_cod_original_formula_sum        'Ca1.01 Na.226 K.164 Si8.821 Al3.166 O24'
_cod_database_code               9009306
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
CaX1 0.22580 0.22690 0.22620 0.15000 0.05953 Ca 0
NaX1 0.22580 0.22690 0.22620 0.02800 0.05953 Na 0
KX1 0.22580 0.22690 0.22620 0.02200 0.05953 K 0
CaX2A 0.58170 0.23440 0.58190 0.02000 0.00887 Ca 0
NaX2A 0.58170 0.23440 0.58190 0.00500 0.00887 Na 0
KX2A 0.58170 0.23440 0.58190 0.00500 0.00887 K 0
CaX2B 0.57760 0.58030 0.23630 0.02000 0.03926 Ca 0
NaX2B 0.57760 0.58030 0.23630 0.00500 0.03926 Na 0
KX2B 0.57760 0.58030 0.23630 0.00500 0.03926 K 0
CaX2C 0.23810 0.57880 0.57950 0.02000 0.04179 Ca 0
NaX2C 0.23810 0.57880 0.57950 0.00500 0.04179 Na 0
KX2C 0.23810 0.57880 0.57950 0.00500 0.04179 K 0
CaX3 0.40230 0.40800 0.40440 0.16000 0.06079 Ca 0
NaX3 0.40230 0.40800 0.40440 0.04000 0.06079 Na 0
KX3 0.40230 0.40800 0.40440 0.03000 0.06079 K 0
CaX4A 0.50000 0.00000 0.50000 0.09000 0.12159 Ca 0
NaX4A 0.50000 0.00000 0.50000 0.02000 0.12159 Na 0
KX4A 0.50000 0.00000 0.50000 0.01000 0.12159 K 0
CaX4B 0.50000 0.50000 0.00000 0.09000 0.12412 Ca 0
NaX4B 0.50000 0.50000 0.00000 0.02000 0.12412 Na 0
KX4B 0.50000 0.50000 0.00000 0.01000 0.12412 K 0
CaX4C 0.00000 0.50000 0.50000 0.09000 0.12792 Ca 0
NaX4C 0.00000 0.50000 0.50000 0.02000 0.12792 Na 0
KX4C 0.00000 0.50000 0.50000 0.01000 0.12792 K 0
Si1 0.33310 0.10540 -0.12270 0.69640 0.01178 Si 0
Al1 0.33310 0.10540 -0.12270 0.30200 0.01178 Al 0
Si2 0.33430 -0.12320 0.10490 0.68640 0.01203 Si 0
Al2 0.33430 -0.12320 0.10490 0.31200 0.01203 Al 0
Si3 0.10400 -0.12430 0.33470 0.67940 0.01229 Si 0
Al3 0.10400 -0.12430 0.33470 0.31900 0.01229 Al 0
Si4 0.10370 0.33390 -0.12500 0.74640 0.01140 Si 0
Al4 0.10370 0.33390 -0.12500 0.25200 0.01140 Al 0
Si5 -0.12460 0.33230 0.10370 0.80000 0.01203 Si 0
Al5 -0.12460 0.33230 0.10370 0.20000 0.01203 Al 0
Si6 -0.12310 0.10410 0.33170 0.80200 0.01229 Si 0
Al6 -0.12310 0.10410 0.33170 0.19800 0.01229 Al 0
O1A -0.26030 0.00110 0.25970 1.00000 0.03166 O 0
O1B 0.26340 -0.26050 -0.00280 1.00000 0.03293 O 0
O1C 0.00150 0.26350 -0.26470 1.00000 0.03546 O 0
O2A -0.15080 0.49830 0.15080 1.00000 0.02533 O 0
O2B 0.15350 -0.15180 0.50260 1.00000 0.02786 O 0
O2C 0.49940 0.15250 -0.15340 1.00000 0.02660 O 0
O3A 0.25250 -0.11020 0.25370 1.00000 0.03420 O 0
O3B 0.25180 0.25420 -0.10710 1.00000 0.03293 O 0
O3C -0.10620 0.25150 0.25120 1.00000 0.03166 O 0
O4A 0.02260 0.32190 0.02250 1.00000 0.03166 O 0
O4B 0.02540 0.02510 0.32360 1.00000 0.02913 O 0
O4C 0.32480 0.02690 0.02730 1.00000 0.02913 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
;
2023-05-23T09:15:05+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 0014780
