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#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011795.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_9011795
loop_
_publ_author_name
'Scordari, F.'
_publ_section_title
;
 The crystal structure of hohmannite, Fe2(H2O)4[(SO4)2O]*4H2O
 and its relationship to amaranite, Fe2(H2O)4[(SO4)2O]*3H2O
 Locality: synthetic
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              144
_journal_page_last               146
_journal_paper_doi               10.1180/minmag.1978.042.321.24
_journal_volume                  42
_journal_year                    1978
_chemical_formula_sum            'Fe2 H16 O17 S2'
_chemical_name_mineral           Hohmannite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.29
_cell_angle_beta                 90.79
_cell_angle_gamma                107.36
_cell_length_a                   9.148
_cell_length_b                   10.922
_cell_length_c                   7.183
_cell_volume                     684.897
_exptl_crystal_density_diffrn    2.250
_cell_formula_units_Z            1
_cod_depositor_comments
;
       Insterting Z value to consider the compound as tetranuclear
       Water oxygen renamed so they are recognized as oxygens
                                  miguel
;
_cod_original_formula_sum        'Fe2 S2 O17 H16'
_cod_database_code               9011795
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 0.40220 0.45710 0.33840 0.01140
Fe2 0.66930 0.76070 0.30440 0.01267
S1 0.13990 0.17420 0.30890 0.01267
S2 0.59150 0.35430 0.01940 0.01140
O1 0.16450 0.16850 0.51260 0.02280
O2 -0.01930 0.15740 0.27000 0.01900
O3 0.23340 0.30170 0.24310 0.01900
O4 0.19290 0.07500 0.21730 0.02280
O5 0.35310 0.52790 0.09000 0.02026
O6 0.55230 0.72700 0.06340 0.02026
O7 0.70450 0.28760 0.03000 0.02406
O8 0.56000 0.39010 0.20930 0.01900
O9 0.55680 0.61230 0.42590 0.01140
O10 0.74420 0.24280 0.44730 0.03166
O11 0.77970 0.93030 0.16320 0.02533
O12 0.53790 0.86480 0.40610 0.02026
O13 0.48770 0.04060 0.18920 0.03166
O14 0.22340 0.51260 0.44260 0.01773
O15 0.11280 0.80510 0.21670 0.02406
O16 0.81820 0.67900 0.17510 0.02153
O17 0.98390 0.47320 0.20520 0.04179
_database_code_amcsd 0014470
