#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017885.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_9017885
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
;
_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            'Co H2 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                 118.58
_cell_angle_gamma                90
_cell_length_a                   6.970
_cell_length_b                   7.595
_cell_length_c                   7.632
_cell_volume                     354.787
_database_code_amcsd             0021003
_exptl_crystal_density_diffrn    3.239
_cod_data_source_file            inputs/fixed/split/08641.cif
_cod_data_source_block           08641
_cod_original_formula_sum        'Co S O5 H2'
_cod_database_code               9017885
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 0.00710 0.00810 0.00840 0.00010 0.00360 0.00050
S 0.00540 0.00670 0.00850 0.00000 0.00310 0.00000
O1 0.00830 0.01540 0.01630 0.00380 0.00470 0.00740
O2 0.01180 0.01090 0.01670 0.00140 0.00910 0.00490
O3 0.01050 0.01160 0.01080 0.00000 0.00560 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co 0.00000 0.50000 0.00000 0.00790
S 0.00000 0.15369 0.25000 0.00700
O1 0.17264 0.04269 0.40007 0.01380
O2 0.09688 0.26658 0.15385 0.01220
O3 0.00000 0.63879 0.25000 0.01080
H 0.11000 0.70500 0.29700 0.03930
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021003