#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013717.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_9013717
loop_
_publ_author_name
'Ventruti, G.'
'Stasi, F.'
'Scordari, F.'
_publ_section_title
;
 Metasideronatrite: crystal structure and its relation with sideronatrite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              329
_journal_page_last               334
_journal_paper_doi               10.2138/am.2010.3332
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Sierra Gorda, Chile'
_chemical_formula_sum            'Fe H3 Na2 O10 S2'
_chemical_name_mineral           Metasideronatrite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3959
_cell_length_b                   16.0979
_cell_length_c                   7.1607
_cell_volume                     852.542
_database_code_amcsd             0005014
_exptl_crystal_density_diffrn    2.563
_cod_original_formula_sum        'Na2 Fe S2 O10 H3'
_cod_database_code               9013717
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
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
Fe 0.01380 0.01810 0.00920 0.00060 0.00060 0.00010
S1 0.01700 0.01600 0.01400 0.00100 0.00000 0.00000
S2 0.01400 0.01800 0.01020 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.55120 0.15980 0.52250 0.02800 Na 0
Fe 0.00000 0.00000 0.00000 0.01400 Fe 0
S1 0.98430 0.16530 0.75000 0.01600 S 0
S2 0.63140 0.01420 0.25000 0.01400 S 0
O1 0.78890 0.17350 0.75000 0.02700 O 0
O2 0.07030 0.24780 0.75000 0.02100 O 0
O3 0.04640 0.11920 0.91940 0.01800 O 0
O4 0.74520 0.03370 0.41910 0.01900 O 0
O5 0.47820 0.07190 0.25000 0.01900 O 0
O6 0.42160 0.07140 0.75000 0.02200 O 0
O-H 0.09530 0.02860 0.25000 0.01000 O 1
Wat 0.44390 0.25890 0.75000 0.03000 O 2
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:31+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 0005014
