#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017869.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_9017869
loop_
_publ_author_name
'Talla, D.'
'Balla, M.'
'Aicher, C.'
'Lengauer, C. L.'
'Wildner, M.'
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
 Note: T = -80 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Ni O5 S'
_chemical_name_mineral           Dwornikite
_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                 117.629
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8115
_cell_length_b                   7.6122
_cell_length_c                   7.4444
_cell_volume                     341.980
_database_code_amcsd             0020997
_diffrn_ambient_temperature      193.15
_exptl_crystal_density_diffrn    3.356
_cod_data_source_file            inputs/fixed/split/05888.cif
_cod_data_source_block           05888
_cod_original_formula_sum        'Ni S O5 H2'
_cod_database_code               9017869
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
Ni 0.00390 0.00468 0.00412 -0.00014 0.00173 0.00016
S 0.00314 0.00423 0.00453 0.00000 0.00159 0.00000
O1 0.00520 0.01000 0.00940 0.00250 0.00281 0.00463
O2 0.00670 0.00660 0.00940 0.00068 0.00512 0.00264
O3 0.00600 0.00700 0.00610 0.00000 0.00290 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0.00000 0.50000 0.00000 0.00428
S 0.00000 0.15727 0.25000 0.00404
O1 0.17262 0.04732 0.40413 0.00843
O2 0.10428 0.27059 0.15519 0.00703
O3 0.00000 0.63077 0.25000 0.00631
H 0.10900 0.69500 0.29400 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020997