#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005741.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_9005741
loop_
_publ_author_name
'Ballirano, P.'
'Maras, A.'
_publ_section_title
;
 Crystal chemical and structural characterization of an
 unusual CO3-bearing sodalite-group mineral
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              805
_journal_page_last               812
_journal_paper_doi               10.1127/0935-1221/2005/0017-0805
_journal_volume                  17
_journal_year                    2005
_chemical_compound_source        'Mt. Vesuvio, Italy'
_chemical_formula_sum
'C0.15 Al3 Ca0.616 Cl0.47 K0.7 Na2.64 O13.986 S0.384 Si3'
_chemical_name_mineral           Sodalite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0352
_cell_length_b                   9.0352
_cell_length_c                   9.0352
_cell_volume                     737.587
_database_code_amcsd             0007133
_exptl_crystal_density_diffrn    2.398
_cod_original_formula_sum
'Na2.64 K.7 Ca.616 Si3 Al3 O13.986 S.384 Cl.47 C.15'
_cod_database_code               9005741
loop_
_space_group_symop_operation_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2+z,1/2-y,1/2-x
1/2+y,1/2-x,1/2-z
1/2+x,1/2+z,1/2+y
1/2+z,1/2+y,1/2+x
1/2+y,1/2+x,1/2+z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2-z,1/2+y,1/2-x
1/2-y,1/2+x,1/2-z
1/2-x,1/2-z,1/2+y
1/2-z,1/2-y,1/2+x
1/2-y,1/2-x,1/2+z
z,x,y
y,z,x
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
NaM3 0.73600 0.73600 0.73600 0.19000 0.04500 Na 0
KM3 0.73600 0.73600 0.73600 0.04600 0.04500 K 0
CaM3 0.73600 0.73600 0.73600 0.00400 0.04500 Ca 0
NaM2 0.68710 0.68710 0.68710 0.47000 0.02900 Na 0
CaM2 0.68710 0.68710 0.68710 0.15000 0.02900 Ca 0
KM1 0.65900 0.65900 0.65900 0.12900 0.02200 K 0
Si 0.25000 0.50000 0.00000 1.00000 0.00940 Si 0
Al 0.25000 0.00000 0.50000 1.00000 0.00960 Al 0
O1 0.14265 0.15237 0.45424 1.00000 0.02000 O 0
S 0.46050 0.46050 0.46050 0.09600 0.03600 S 0
Cl 0.00000 0.00000 0.00000 0.47000 0.06000 Cl 0
C 0.00000 0.00000 0.00000 0.15000 0.06000 C 0
O2a 0.63800 0.51800 0.46100 0.05880 0.05000 O 0
O2b 0.37300 0.40800 0.47000 0.03200 0.05000 O 0
O2c 0.37900 0.34600 0.43500 0.03200 0.05000 O 0
O2d 0.60000 0.60000 0.60000 0.12800 0.05000 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
;
2023-05-23T09:13:34+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 0007133
