#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$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
 Locality: Sierra Gorda, Chile
;
_journal_name_full               'American Mineralogist'
_journal_page_first              329
_journal_page_last               334
_journal_volume                  95
_journal_year                    2010
_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_length_a                   7.3959
_cell_length_b                   16.0979
_cell_length_c                   7.1607
_cell_volume                     852.542
_exptl_crystal_density_diffrn    2.563
_[local]_cod_chemical_formula_sum_orig 'Na2 Fe S2 O10 H3'
_cod_database_code               9013717
_amcsd_database_code             AMCSD#0005013
loop_
_symmetry_equiv_pos_as_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
Na 0.55120 0.15980 0.52250 0.02800
Fe 0.00000 0.00000 0.00000 0.01400
S1 0.98430 0.16530 0.75000 0.01600
S2 0.63140 0.01420 0.25000 0.01400
O1 0.78890 0.17350 0.75000 0.02700
O2 0.07030 0.24780 0.75000 0.02100
O3 0.04640 0.11920 0.91940 0.01800
O4 0.74520 0.03370 0.41910 0.01900
O5 0.47820 0.07190 0.25000 0.01900
O6 0.42160 0.07140 0.75000 0.02200
O-H 0.09530 0.02860 0.25000 0.01000
Wat 0.44390 0.25890 0.75000 0.03000