#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017862.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_9017862
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 = -160 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                 118.368
_cell_angle_gamma                90
_cell_length_a                   7.0404
_cell_length_b                   7.5756
_cell_length_c                   7.7450
_cell_formula_units_Z            4
_cell_volume                     363.476
_database_code_amcsd             0021016
_diffrn_ambient_temperature      113.15
_exptl_crystal_density_diffrn    3.105
_cod_data_source_file            inputs/fixed/split/05879.cif
_cod_data_source_block           05879
_cod_original_formula_sum        'Fe S O5 H2'
_cod_database_code               9017862
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 0.00364 0.00378 0.00416 0.00003 0.00182 0.00046
S 0.00283 0.00326 0.00436 0.00000 0.00162 0.00000
O1 0.00455 0.00773 0.00792 0.00210 0.00231 0.00347
O2 0.00607 0.00564 0.00832 0.00030 0.00450 0.00221
O3 0.00600 0.00640 0.00640 0.00000 0.00316 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 0.00387
S 0.00000 0.15512 0.25000 0.00351
O1 0.16853 0.04497 0.40047 0.00700
O2 0.09991 0.27015 0.15910 0.00624
O3 0.00000 0.64381 0.25000 0.00616
H 0.10900 0.71200 0.29200 0.02100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021016
