#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$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_formula_units_Z            1
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.52448 0.78828 0.57178 0.02290 K 0
Ca 0.12539 0.36459 -0.25711 0.01460 Ca 0
Mg 0.00000 0.00000 0.00000 0.01530 Mg 0
S1 0.31293 0.56434 0.14152 0.01250 S 0
S2 -0.05661 0.18567 0.35769 0.01310 S 0
O1 -0.03700 0.00820 0.23690 0.01740 O 0
O2 0.12840 0.33540 0.03870 0.02200 O 0
O3 0.49860 0.55400 0.24150 0.02020 O 0
O4 -0.23440 0.31000 0.75170 0.01890 O 0
O5 0.37820 0.67210 0.02220 0.02160 O 0
O6 -0.17280 0.27860 0.26870 0.01880 O 0
O7 -0.17780 0.08440 0.46010 0.02110 O 0
O8 0.16770 0.36100 0.46800 0.02230 O 0
Wat9 0.31070 0.04320 0.08290 0.01520 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:06+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010450
_cod_duplicate_entry 2206573
