#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016533.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_9016533
loop_
_publ_author_name
'Ballirano, P.'
'Bosi, F.'
_publ_section_title
;
 Thermal behavior of afghanite, an ABABACAC member of the cancrinite group
;
_journal_name_full               'American Mineralogist'
_journal_page_first              630
_journal_page_last               640
_journal_paper_doi               10.2138/am.2012.3898
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Case Collina, Latium, Italy'
_chemical_formula_sum            'Al12 Ca5.515 Cl3 K2.505 Na7.5 O60 S3 Si12'
_chemical_name_mineral           Afghanite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.7961
_cell_length_b                   12.7961
_cell_length_c                   21.4094
_cell_volume                     3035.920
_database_code_amcsd             0018843
_exptl_crystal_density_diffrn    2.532
_cod_original_cell_volume        3035.921
_cod_original_formula_sum        'Na7.5 K2.505 Ca5.515 Si12 Al12 O60 S3 Cl3'
_cod_database_code               9016533
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,1/2+z
-y,x-y,z
y,x,1/2+z
-x+y,-x,z
-x,-x+y,1/2+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
NaM1 0.56060 0.78150 0.36280 0.50000 0.03580 Na 0
KM1 0.56060 0.78150 0.36280 0.50000 0.03580 K 0
NaM2 0.00500 0.49820 0.49050 0.58000 0.03320 Na 0
CaM2 0.00500 0.49820 0.49050 0.42000 0.03320 Ca 0
NaM3 0.51910 0.48830 0.74070 1.00000 0.03940 Na 0
NaM4 0.77740 0.55530 0.62680 0.08500 0.05410 Na 0
CaM4 0.77740 0.55530 0.62680 0.08500 0.05410 Ca 0
KM4 0.77740 0.55530 0.62680 0.25000 0.05410 K 0
NaM4a 0.79100 0.57680 0.61780 0.33500 0.05960 Na 0
KM4a 0.79100 0.57680 0.61780 0.08500 0.05960 K 0
Ca1 0.00000 0.00000 0.50210 1.00000 0.01400 Ca 0
Ca2 0.00000 0.00000 0.75160 1.00000 0.01280 Ca 0
Ca3 0.33333 0.66667 0.63240 1.00000 0.02040 Ca 0
Ca4 0.33333 0.66667 0.87800 1.00000 0.02850 Ca 0
Si1 0.74760 0.74690 0.49550 1.00000 0.00750 Si 0
Si2 0.07660 0.66180 0.86950 1.00000 0.00790 Si 0
Si3 0.74880 0.74430 0.74490 1.00000 0.00670 Si 0
Si4 0.07680 0.66150 0.62180 1.00000 0.00680 Si 0
Al1 -0.00140 0.74090 0.99580 1.00000 0.00780 Al 0
Al2 0.59630 0.67570 0.86870 1.00000 0.00800 Al 0
Al3 0.73820 0.99580 0.74530 1.00000 0.00730 Al 0
Al4 0.59640 0.67570 0.62230 1.00000 0.00770 Al 0
O1 -0.00950 0.66120 0.67640 1.00000 0.01540 O 0
O2 0.68370 0.67160 0.68260 1.00000 0.01910 O 0
O3 0.00410 0.65180 0.80540 1.00000 0.01570 O 0
O4 0.66630 0.66350 0.80280 1.00000 0.02070 O 0
O5 0.76880 0.87830 0.74640 1.00000 0.01490 O 0
O6 -0.00050 0.66500 0.92770 1.00000 0.01670 O 0
O7 0.67760 0.67620 0.43360 1.00000 0.01970 O 0
O8 0.01380 0.65640 0.55440 1.00000 0.01400 O 0
O9 0.65930 0.66850 0.55200 1.00000 0.02130 O 0
O10 0.87550 0.75950 0.50390 1.00000 0.02220 O 0
O11 0.77490 0.88510 0.49620 1.00000 0.01850 O 0
O12 0.88190 0.76360 0.75180 1.00000 0.01820 O 0
O13 0.09120 0.54380 0.62710 1.00000 0.02320 O 0
O14 0.08810 0.54230 0.87760 1.00000 0.02110 O 0
O15 0.21310 0.77300 0.62730 1.00000 0.01840 O 0
O16 0.21380 0.77090 0.86830 1.00000 0.01810 O 0
S1 0.66667 0.33333 0.74500 1.00000 0.04210 S 0
S2 0.33333 0.66667 0.46510 1.00000 0.02850 S 0
S3 0.33333 0.66667 0.03220 1.00000 0.06940 S 0
OS1a 0.40970 0.77540 0.26260 0.33333 0.06290 O 0
OS1b 0.44610 0.75850 0.21920 0.33333 0.08350 O 0
OS1c 0.42200 0.67760 0.29410 0.33333 0.07560 O 0
OS1d 0.37420 0.77690 0.19830 0.33333 0.05890 O 0
OS2a 0.33333 0.66667 0.53030 1.00000 0.15710 O 0
OS2b 0.20980 0.59900 0.44110 1.00000 0.07160 O 0
OS3a 0.23200 0.57800 0.07140 0.33333 0.07690 O 0
OS3b 0.21400 0.62000 0.04430 0.33333 0.05410 O 0
OS3c 0.27790 0.63870 0.97710 0.33333 0.09840 O 0
OS3d 0.20640 0.59800 -0.00390 0.33333 0.13900 O 0
Cl1 0.00000 0.00000 0.62610 1.00000 0.06760 Cl 0
Cl2 0.00000 0.00000 0.87630 1.00000 0.06600 Cl 0
Cl3 0.30000 0.64360 0.75320 0.33333 0.07120 Cl 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
;
2023-05-23T09:21:45+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 0018843
