#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017860.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_9017860
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            'H2 Mg O5 S'
_chemical_name_mineral           Kieserite
_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                 117.792
_cell_angle_gamma                90
_cell_length_a                   6.8648
_cell_length_b                   7.6684
_cell_length_c                   7.6055
_cell_volume                     354.185
_database_code_amcsd             0021014
_diffrn_ambient_temperature      113.15
_exptl_crystal_density_diffrn    2.595
_cod_data_source_file            inputs/fixed/split/05877.cif
_cod_data_source_block           05877
_cod_original_formula_sum        'Mg S O5 H2'
_cod_database_code               9017860
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
Mg 0.00388 0.00445 0.00431 -0.00022 0.00167 0.00014
S 0.00268 0.00342 0.00377 0.00000 0.00131 0.00000
O1 0.00418 0.00732 0.00704 0.00193 0.00186 0.00289
O2 0.00588 0.00573 0.00753 0.00023 0.00417 0.00206
O3 0.00510 0.00623 0.00593 0.00000 0.00259 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.00000 0.50000 0.00000 0.00431
S 0.00000 0.15710 0.25000 0.00337
O1 0.17522 0.04770 0.39686 0.00648
O2 0.09574 0.26975 0.15109 0.00597
O3 0.00000 0.63384 0.25000 0.00572
H 0.10600 0.69870 0.29000 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021014