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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007992.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_9007992
loop_
_publ_author_name
'Bindi, L.'
_publ_section_title
;
 Reinvestigation of the crystal structure of polyhalite, K2Ca2Mg(SO4)4*2H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i135
_journal_page_last               i136
_journal_paper_doi               10.1107/S1600536805020507
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Ca2 H4 K2 Mg O18 S4'
_chemical_name_mineral           Polyhalite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.01
_cell_angle_beta                 101.19
_cell_angle_gamma                114.10
_cell_length_a                   6.975
_cell_length_b                   6.984
_cell_length_c                   8.899
_cell_volume                     362.337
_database_code_amcsd             0010450
_exptl_crystal_density_diffrn    2.763
_cod_original_formula_sum        'K2 Ca2 Mg S4 O18 H4'
_cod_database_code               9007992
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
K 0.01990 0.02440 0.02270 0.01000 0.00700 0.00670
Ca 0.01320 0.01440 0.01620 0.00670 0.00490 0.00520
Mg 0.01400 0.01520 0.01380 0.00650 0.00300 0.00280
S1 0.01210 0.01270 0.01250 0.00650 0.00440 0.00280
S2 0.01440 0.01250 0.01240 0.00730 0.00450 0.00300
O1 0.02460 0.01580 0.01380 0.01260 0.00660 0.00310
O2 0.01870 0.01530 0.02390 0.00650 0.00190 0.00070
O3 0.01860 0.02320 0.01720 0.01140 0.00330 0.00380
O4 0.01720 0.02030 0.01560 0.00860 0.00570 0.00100
O5 0.02530 0.02110 0.02000 0.01150 0.00940 0.00770
O6 0.02130 0.01900 0.01860 0.01290 0.00450 0.00650
O7 0.02290 0.02230 0.02190 0.01070 0.01180 0.01080
O8 0.01680 0.01980 0.01910 0.00520 0.00030 -0.00020
Wat9 0.01320 0.01350 0.02440 0.00830 0.01030 0.00900
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.52448 0.78828 0.57178 0.02290
Ca 0.12539 0.36459 -0.25711 0.01460
Mg 0.00000 0.00000 0.00000 0.01530
S1 0.31293 0.56434 0.14152 0.01250
S2 -0.05661 0.18567 0.35769 0.01310
O1 -0.03700 0.00820 0.23690 0.01740
O2 0.12840 0.33540 0.03870 0.02200
O3 0.49860 0.55400 0.24150 0.02020
O4 -0.23440 0.31000 0.75170 0.01890
O5 0.37820 0.67210 0.02220 0.02160
O6 -0.17280 0.27860 0.26870 0.01880
O7 -0.17780 0.08440 0.46010 0.02110
O8 0.16770 0.36100 0.46800 0.02230
Wat9 0.31070 0.04320 0.08290 0.01520