#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004198.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_9004198
loop_
_publ_author_name
'Hassan, I.'
'Grundy, H. D.'
_publ_section_title
;
 The structure of nosean, ideally Na8(Al6Si6O24)SO4.H2O
 Note: O2 z-coordinate has been corrected according to the ICSD
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              165
_journal_page_last               172
_journal_volume                  27
_journal_year                    1989
_chemical_formula_sum            'Al3 H8 Na4.04 O14.44 S0.49 Si3'
_chemical_name_mineral           Nosean
_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                   9.084
_cell_length_b                   9.084
_cell_length_c                   9.084
_cell_volume                     749.603
_database_code_amcsd             0005223
_exptl_crystal_density_diffrn    2.272
_cod_original_formula_sum        'Al3 Si3 O14.44 Na4.04 S.49 H8'
_cod_database_code               9004198
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al 0.03900 0.03900 0.03900 0.00000 0.00000 0.00000
Si 0.02000 0.02000 0.02000 0.03200 0.03200 0.03200
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
Al 0.25000 0.00000 0.50000 1.00000 ? Al 0
Si 0.25000 0.50000 0.00000 1.00000 ? Si 0
O1 0.13700 0.14600 0.54400 0.50000 0.03900 O 0
O2 0.15300 0.16000 0.47500 0.50000 0.03500 O 0
Na1 0.30300 0.30300 0.30300 0.21000 0.02100 Na 0
Na2 0.67400 0.67400 0.67400 0.34000 0.04600 Na 0
Na3 0.73300 0.73300 0.73300 0.46000 0.02900 Na 0
Wat3 0.47000 0.47000 0.47000 0.12000 0.02400 O 2
S 0.00000 0.00000 0.00000 0.49000 0.16100 S 0
O4 0.40500 0.40500 0.40500 0.49000 0.13100 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
;
2023-05-18T11:37:58+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 0005223
