#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009457.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_9009457
loop_
_publ_author_name
'Scordari, F.'
_publ_section_title
;The crystal structure of ferrinatrite, Na3(H2O)3[Fe(SO4)3] and its
 relationship to Maus's salt, (H3O)2K2{K0.5(H2O)0.5}6[Fe3O(H2O)3(SO4)6](OH)2
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              375
_journal_page_last               383
_journal_paper_doi               10.1180/minmag.1977.041.319.10
_journal_volume                  41
_journal_year                    1977
_chemical_compound_source        'Sierra Gorda, Chile'
_chemical_formula_sum            'Fe H6 Na3 O15 S3'
_chemical_name_mineral           Ferrinatrite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.566
_cell_length_b                   15.566
_cell_length_c                   8.69
_cell_volume                     1823.495
_database_code_amcsd             0014468
_exptl_crystal_density_diffrn    2.552
_cod_original_cell_volume        1823.494
_cod_original_formula_sum        'Na3 Fe S3 O15 H6'
_cod_database_code               9009457
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-z
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
Na1 0.08331 0.63668 0.07025 0.02976 Na 0
Na2 0.10843 0.41626 0.29914 0.03344 Na 0
Na3 0.21859 0.25030 0.40021 0.03027 Na 0
Fe1 0.33333 0.66667 0.18650 0.00874 Fe 0
Fe2 0.33333 0.66667 0.68720 0.00887 Fe 0
Fe3 0.00000 0.00000 0.00000 0.01013 Fe 0
Fe4 0.00000 0.00000 0.50000 0.01039 Fe 0
S1 0.33668 0.51279 0.42828 0.01064 S 0
S2 0.18098 0.50891 0.94452 0.01039 S 0
S3 0.14288 0.16484 0.74514 0.01089 S 0
O1 0.25324 0.54408 0.81398 0.01469 O 0
O2 0.37326 0.58452 0.56028 0.01203 O 0
O3 0.28405 0.54582 0.31703 0.01520 O 0
O4 0.21278 0.59338 0.05810 0.01444 O 0
O5 0.26396 0.41471 0.48140 0.01545 O 0
O6 0.42205 0.51639 0.35092 0.01912 O 0
O7 0.51623 0.60019 0.88666 0.02064 O 0
O8 0.57233 0.75526 0.02299 0.02026 O 0
O9 0.02687 0.11661 0.12848 0.01469 O 0
O10 0.05994 0.12309 0.62772 0.01254 O 0
O11 0.23447 0.18034 0.66936 0.01900 O 0
O12 0.15180 0.25578 0.80549 0.02343 O 0
Wat1 0.24914 0.28210 0.12922 0.02736 O 2
Wat2 0.64289 0.59199 0.19949 0.02862 O 2
Wat3 0.39206 0.31598 0.42872 0.02394 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
;
2023-05-10T18:51:45+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 0014468
