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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008249.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_9008249
loop_
_publ_author_name
'Christidis, P. C.'
'Rentzeperis, P. J.'
_publ_section_title
;
 The crystal structure of the monoclinic Fe2(SO4)3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              233
_journal_page_last               245
_journal_volume                  141
_journal_year                    1975
_chemical_formula_structural     Fe2(SO4)3
_chemical_formula_sum            'Fe2 O12 S3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.25
_cell_angle_gamma                90
_cell_length_a                   8.2955
_cell_length_b                   8.5332
_cell_length_c                   11.6304
_cell_formula_units_Z            4
_cell_volume                     823.275
_database_code_amcsd             0010775
_exptl_crystal_density_diffrn    3.226
_cod_original_formula_sum        'Fe2 S3 O12'
_cod_database_code               9008249
_amcsd_formula_title             Fe2(SO4)3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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 0.74909 0.46575 0.61655 0.00405
Fe2 0.75297 0.03475 0.38433 0.00469
S1 0.03835 0.25224 0.49506 0.00431
S2 0.60408 0.38148 0.34898 0.00393
S3 0.60802 0.11527 0.64571 0.00431
O1 0.09030 0.12660 0.57390 0.00887
O2 0.93960 0.18940 0.39980 0.01013
O3 0.18170 0.32920 0.44790 0.00849
O4 0.94570 0.36480 0.56230 0.01001
O5 0.71210 0.47930 0.28050 0.01026
O6 0.43600 0.41800 0.32000 0.00849
O7 0.63530 0.41130 0.47120 0.00899
O8 0.62810 0.21400 0.32360 0.00963
O9 0.63350 0.00240 0.73840 0.00937
O10 0.71090 0.07220 0.54870 0.01305
O11 0.43670 0.11290 0.61130 0.01140
O12 0.65360 0.27260 0.68600 0.00849
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010775
