#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000282.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_9000282
loop_
_publ_author_name
'Robinson, P. D.'
'Fang, J. H.'
'Ohya, Y.'
_publ_section_title
;
 The crystal structure of kainite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1325
_journal_page_last               1332
_journal_volume                  57
_journal_year                    1972
_chemical_compound_source        'Stassfurt, Germany'
_chemical_formula_sum            'Cl4 H22 K4 Mg4 O27 S4'
_chemical_name_mineral           Kainite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.92
_cell_angle_gamma                90
_cell_length_a                   19.72
_cell_length_b                   16.23
_cell_length_c                   9.53
_cell_volume                     3038.891
_database_code_amcsd             0000291
_exptl_crystal_density_diffrn    2.137
_cod_original_formula_sum        'K4 S4 Mg4 Cl4 O27 H22'
_cod_database_code               9000282
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1 0.19158 0.50000 0.42030 0.02280
K2 0.19318 0.00000 0.93980 0.01976
K3 0.19487 0.30640 0.84830 0.02533
S1 0.09695 0.33080 0.51750 0.00874
S2 0.09805 0.16720 0.01360 0.00950
Mg1 0.00000 0.50000 0.50000 0.01102
Mg2 0.00000 0.00000 0.00000 0.01267
Mg3 0.25000 0.25000 0.50000 0.01444
Mg4 0.00026 0.24840 0.24810 0.01267
Cl1 0.21470 0.00000 0.27300 0.03103
Cl2 0.13985 0.00000 0.62310 0.02875
Cl3 0.17890 0.38920 0.13570 0.02976
O1 0.07100 0.23170 0.91520 0.01646
O2 0.07070 0.26940 0.41420 0.01735
O3 0.07490 0.31070 0.65690 0.01634
O4 0.07340 0.41330 0.47440 0.01925
O5 0.07150 0.08590 0.96460 0.01976
O6 0.07600 0.18440 0.15520 0.01444
O7 0.17210 0.33160 0.52610 0.01583
O8 0.17220 0.16680 0.01830 0.01697
Wat1 0.03990 0.00000 0.21970 0.02090
Wat2 0.01930 0.50000 0.71920 0.01798
Wat3 0.21330 0.17270 0.65100 0.02774
Wat4 0.02590 0.35880 0.14680 0.01874
Wat5 0.02000 0.13540 0.64890 0.02204
Wat6 0.19630 0.18490 0.34380 0.02280
Wat7 0.14540 0.50000 0.84300 0.05687
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000291