#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011748.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_9011748
loop_
_publ_author_name
'Bonaccorsi, E.'
'Merlino, S.'
'Pasero, M.'
_publ_section_title
;
 Davyne: its structural relationships with cancrinite and vishnevite
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              97
_journal_page_last               112
_journal_volume                  1990
_journal_year                    1990
_chemical_compound_source        'Monte Somma, Vesuvius, Italy'
_chemical_formula_sum
'Al3 Ca Cl1.333 K0.87 Na2.13 O13.333 S0.333 Si3'
_chemical_name_mineral           Davyne
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.705
_cell_length_b                   12.705
_cell_length_c                   5.368
_cell_volume                     750.399
_database_code_amcsd             0014841
_exptl_crystal_density_diffrn    2.476
_cod_original_formula_sum        'K.87 Na2.13 Ca Al3 Si3 S.333 O13.333 Cl1.333'
_cod_database_code               9011748
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+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
K 0.22170 0.11360 0.75000 0.29000 0.06100 K 0
NaK 0.22170 0.11360 0.75000 0.21000 0.06100 Na 0
Na 0.15100 0.30970 0.25000 0.50000 0.05200 Na 0
Ca 0.33333 0.66667 0.75000 1.00000 0.00990 Ca 0
Al 0.06910 0.40860 0.75000 1.00000 0.00620 Al 0
Si 0.32840 0.40930 0.75000 1.00000 0.00450 Si 0
S 0.00000 0.00000 0.25000 0.33333 0.05300 S 0
O1 0.21450 0.43070 0.75000 1.00000 0.01420 O 0
O2 0.10020 0.55670 0.75000 1.00000 0.01400 O 0
O3 -0.00870 0.32300 0.00840 1.00000 0.01480 O 0
Cl 0.31500 0.63720 0.25000 0.33333 0.03900 Cl 0
OA 0.04000 0.02000 0.02000 0.05556 0.09000 O 0
OB 0.07010 0.11320 0.37460 0.16667 0.09000 O 0
Cl* 0.04900 0.04000 -0.07500 0.05556 0.15600 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
;
2023-05-23T09:20:35+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 0014841
