#------------------------------------------------------------------------------
#$Date: 2023-03-27 10:00:38 +0300 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017861.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_9017861
loop_
_publ_author_name
'Talla, D.'
'Wildner, M.'
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: T = -80 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H2 O5 S'
_chemical_name_mineral           Szomolnokite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.454
_cell_angle_gamma                90
_cell_length_a                   7.0580
_cell_length_b                   7.5663
_cell_length_c                   7.7576
_cell_volume                     364.234
_database_code_amcsd             0021015
_diffrn_ambient_temperature      193.15
_exptl_crystal_density_diffrn    3.099
_cod_data_source_file            inputs/fixed/split/05878.cif
_cod_data_source_block           05878
_cod_original_formula_sum        'Fe S O5 H2'
_cod_database_code               9017861
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.00531 0.00572 0.00630 -0.00003 0.00266 0.00064
S 0.00382 0.00462 0.00651 0.00000 0.00225 0.00000
O1 0.00629 0.01111 0.01199 0.00299 0.00347 0.00538
O2 0.00832 0.00798 0.01216 0.00074 0.00633 0.00344
O3 0.00840 0.00880 0.00870 0.00000 0.00439 0.00000
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 0.50000 0.00000 0.00582
S 0.00000 0.15447 0.25000 0.00507
O1 0.16874 0.04405 0.39968 0.01016
O2 0.09854 0.26941 0.15838 0.00889
O3 0.00000 0.64418 0.25000 0.00850
H 0.10800 0.71600 0.29400 0.02800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021015
