#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017884.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_9017884
loop_
_publ_author_name
'Bechtold, A.'
'Wildner, M.'
_publ_section_title
;
 Crystal chemistry of the kieserite-cobaltkieserite solid solution,
 Mg1-xCox(SO4)*H2O: well-behaved oddities
 Note: sample Mg0.14Co0.86
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              43
_journal_page_last               52
_journal_volume                  28
_journal_year                    2016
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Co0.858 H2 Mg0.142 O5 S'
_chemical_name_mineral           Cobaltkieserite
_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                 118.50
_cell_angle_gamma                90
_cell_length_a                   6.963
_cell_length_b                   7.601
_cell_length_c                   7.633
_cell_formula_units_Z            4
_cell_volume                     355.027
_database_code_amcsd             0021002
_exptl_crystal_density_diffrn    3.145
_cod_data_source_file            inputs/fixed/split/08640.cif
_cod_data_source_block           08640
_cod_original_formula_sum        '(Co.858 Mg.142) S O5 H2'
_cod_database_code               9017884
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
Co 0.00770 0.00860 0.00820 0.00010 0.00360 0.00050
Mg 0.00770 0.00860 0.00820 0.00010 0.00360 0.00050
S 0.00590 0.00730 0.00850 0.00000 0.00300 0.00000
O1 0.00900 0.01610 0.01620 0.00380 0.00470 0.00730
O2 0.01270 0.01140 0.01700 0.00160 0.00940 0.00510
O3 0.01120 0.01230 0.01070 0.00000 0.00550 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Co 0.00000 0.50000 0.00000 0.85800 0.00820
Mg 0.00000 0.50000 0.00000 0.14200 0.00820
S 0.00000 0.15379 0.25000 1.00000 0.00740
O1 0.17299 0.04288 0.39906 1.00000 0.01440
O2 0.09611 0.26676 0.15324 1.00000 0.01370
O3 0.00000 0.63822 0.25000 1.00000 0.01130
H 0.10600 0.70400 0.29800 1.00000 0.03210
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021002