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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/36/9003661.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_9003661
loop_
_publ_author_name
'Ventruti, G.'
'Scordari, F.'
'Schingaro, E.'
'Gualtieri, A. F.'
'Meneghini, C.'
_publ_section_title
;The order-disorder character of FeOHSO4 obtained from the thermal
 decomposition of metahohmannite, Fe3+2(H2O)4[O(SO4)2] Sample: T = 220 C Note:
 this is a fictitious "superposition structure", resulting from Rietveld
 refinement of a structure with disordered layer stacking
;
_journal_name_full               'American Mineralogist'
_journal_page_first              679
_journal_page_last               686
_journal_volume                  90
_journal_year                    2005
_chemical_formula_structural     FeOHSO4
_chemical_formula_sum            'Fe O8 S2'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.668
_cell_length_b                   6.418
_cell_length_c                   7.159
_cell_volume                     168.532
_diffrn_ambient_temperature      493.15
_exptl_crystal_density_diffrn    4.887
_[local]_cod_chemical_formula_sum_orig 'Fe S2 O8'
_cod_database_code               9003661
_amcsd_database_code             AMCSD#0003758
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.00000 0.00000 0.00000 0.01300
S 0.00000 0.50000 0.88100 0.02800
O1 0.00000 0.68300 0.00000 0.02300
O2 0.17000 0.00000 0.26400 0.02300
O4 0.00000 0.50000 0.40100 0.02300