#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/01/9010199.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_9010199
loop_
_publ_author_name
'Della Ventura, G.'
'Bellatreccia, F.'
'Parodi, G. C.'
'Camara, F.'
'Piccinini, M.'
_publ_section_title
;
 Single-crystal FTIR and X-ray study of vishnevite, ideally
 [Na6(SO4)][Na2(H2O)2](Si6Al6O24)
 Sample: Pi4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              713
_journal_page_last               721
_journal_paper_doi               10.2138/am.2007.2197
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'Latium, Italy'
_chemical_formula_sum            'Al3 K1.29 Na1.88 O14.62 S0.29 Si3'
_chemical_name_mineral           Vishnevite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.7228
_cell_length_b                   12.7228
_cell_length_c                   5.1980
_cell_formula_units_Z            2
_cell_volume                     728.672
_database_code_amcsd             0004320
_exptl_crystal_density_diffrn    2.288
_cod_original_formula_sum        'Na1.88 K1.29 Al3 Si3 S.29 O14.62'
_cod_database_code               9010199
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-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
Na1 0.66667 0.33333 0.13330 0.83000 0.03400
Na2 0.11410 0.22580 0.29400 0.35000 0.02400
K 0.14580 0.28940 0.28930 0.43000 0.04200
Al 0.33840 0.41440 0.75700 1.00000 0.00900
Si 0.08340 0.41340 0.75620 1.00000 0.00800
S 0.00000 0.00000 0.29180 0.29000 0.04500
O1 0.20190 0.40440 0.67990 1.00000 0.01700
O2 0.11920 0.55350 0.73320 1.00000 0.02300
O3 0.03860 0.35990 0.04190 1.00000 0.01800
O4 0.32790 0.35270 0.05970 1.00000 0.01700
O51 0.06150 0.11330 0.67250 0.22000 0.15000
O52 0.04960 0.10900 0.95410 0.25000 0.13900
O6 0.61840 0.30430 0.68930 0.33000 0.06200
O7 0.00000 0.00000 0.07370 0.22000 0.06800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004320
