#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017253.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_9017253
loop_
_publ_author_name
'Ventruti, G.'
'Ventura, G. D.'
'Bellatreccia, F.'
'Lacalamita, M.'
'Schingaro, E.'
_publ_section_title
;
 Hydrogen bond system and vibrational spectroscopy of the iron sulfate
 fibroferrite, Fe(OH)SO4*5H2O
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              943
_journal_page_last               952
_journal_volume                  28
_journal_year                    2016
_chemical_compound_source        'Saint Felix de Pailleres, France'
_chemical_formula_sum            'Fe H11 O10 S'
_chemical_name_mineral           Fibroferrite
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   24.199
_cell_length_b                   24.199
_cell_length_c                   7.6476
_cell_formula_units_Z            18
_cell_volume                     3878.382
_database_code_amcsd             0020985
_exptl_crystal_density_diffrn    1.996
_cod_data_source_file            inputs/fixed/downloads/08/08622.cif
_cod_data_source_block           08622
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe S O10 H11'
_cod_database_code               9017253
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.34177 0.39786 0.71546 0.01480
S 0.40143 0.46280 0.33350 0.01640
O1 0.35530 0.44230 0.48230 0.02040
O2 0.36760 0.46310 0.17900 0.02980
O3 0.45590 0.52510 0.36430 0.02850
O4 0.24980 0.34080 0.64650 0.02230
O5 0.37100 0.34270 0.61770 0.01870
O6 0.31270 0.46070 0.79560 0.02640
O7 0.43210 0.46340 0.78360 0.02730
O8 0.33360 0.56160 0.60590 0.03820
O9 0.34540 0.56810 0.23100 0.04650
O10 0.23480 0.43430 0.37470 0.04320
H5 0.37100 0.31800 0.70400 0.02300
H61 0.27200 0.44900 0.82100 0.03200
H62 0.32000 0.49500 0.73100 0.03200
H71 0.46200 0.45300 0.77100 0.03400
H72 0.44100 0.50200 0.82400 0.03400
H81 0.33400 0.56400 0.49100 0.04600
H82 0.36200 0.60100 0.63400 0.04600
H91 0.34000 0.53000 0.21100 0.05500
H92 0.37600 0.60700 0.19400 0.05500
H101 0.26900 0.43100 0.37400 0.05000
H102 0.23500 0.43800 0.25800 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020985
