#------------------------------------------------------------------------------
#$Date: 2017-09-11 09:26:27 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/33/9003332.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_9003332
loop_
_publ_author_name
'Scordari, F.'
'Ventruti, G.'
'Gualtieri, A. F.'
_publ_section_title
;
 The structure of metahohmannite, Fe2[O(SO4)2].4H2O,
 by in situ synchrotron powder diffraction
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               370
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Fe4 H16 O26 S4'
_chemical_name_mineral           Metahohmannite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.684
_cell_angle_beta                 98.523
_cell_angle_gamma                86.390
_cell_length_a                   7.3484
_cell_length_b                   9.7710
_cell_length_c                   7.1521
_cell_volume                     506.746
_cell_formula_units_Z            1
_exptl_crystal_density_diffrn    2.568
_cod_depositor_comments
;

2017-09-06
Z value inserted and formula to consider tetrameric nature 
Water oxygen renamed so they are recognized as oxygens.
                 miguel
;
_cod_original_formula_sum        'Fe4 S4 O26 H16'
_cod_database_code               9003332
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0.62200 0.46300 0.35600 0.02200
Fe2 0.63600 0.22600 0.70900 0.02200
S1 0.88500 0.18000 0.37400 0.01900
S2 0.34900 0.33300 0.00000 0.01900
O1 0.81600 0.14700 0.54800 0.02700
O2 0.08500 0.17000 0.41200 0.02700
O3 0.16300 0.67700 0.68200 0.02700
O4 0.78700 0.08300 0.24600 0.02700
O5 0.30900 0.45900 0.89000 0.02700
O6 0.50300 0.25300 0.93800 0.02700
O7 0.18500 0.25300 -0.02000 0.02700
O8 0.59700 0.63100 0.79700 0.02700
O9 0.50200 0.63100 0.45800 0.02700
O11 0.25100 0.95700 0.18000 0.02700
O12 0.59500 0.87100 0.39500 0.02700
O14 0.82100 0.55800 0.53300 0.02700
O16 0.86800 0.32000 0.82700 0.02700