#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017858.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_9017858
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: Sample Mg0.00Fe1.00
;
_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                 118.612
_cell_angle_gamma                90
_cell_length_a                   7.0862
_cell_length_b                   7.5545
_cell_length_c                   7.7801
_cell_volume                     365.629
_database_code_amcsd             0021012
_exptl_crystal_density_diffrn    3.087
_cod_data_source_file            inputs/fixed/split/05875.cif
_cod_data_source_block           05875
_cod_original_formula_sum        'Fe S O5 H2'
_cod_database_code               9017858
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 0.00811 0.00931 0.00909 -0.00010 0.00384 0.00089
S 0.00570 0.00730 0.00910 0.00000 0.00312 0.00000
O1 0.00912 0.01700 0.01770 0.00440 0.00508 0.00796
O2 0.01284 0.01219 0.01770 0.00145 0.00935 0.00533
O3 0.01250 0.01310 0.01160 0.00000 0.00620 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 0.00895
S 0.00000 0.15329 0.25000 0.00754
O1 0.16934 0.04258 0.39810 0.01514
O2 0.09619 0.26810 0.15713 0.01341
O3 0.00000 0.64477 0.25000 0.01220
H 0.09900 0.71700 0.29400 0.03500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021012
