#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013504.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_9013504
loop_
_publ_author_name
'Bosi, F.'
'Belardi, G.'
'Ballirano, P.'
_publ_section_title
;
 Structural features in Tutton's salts K2[M2+(H2O)6](SO4)2,
 with M2+= Mg, Fe, Co, Ni, Cu, and Zn
;
_journal_name_full               'American Mineralogist'
_journal_page_first              74
_journal_page_last               82
_journal_paper_doi               10.2138/am.2009.2898
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_structural     K2Ni(SO4)2(H2O)6
_chemical_formula_sum            'H12 K2 Ni O14 S2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.047
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0049
_cell_length_b                   12.1904
_cell_length_c                   6.1368
_cell_volume                     650.559
_database_code_amcsd             0004779
_exptl_crystal_density_diffrn    2.231
_cod_original_formula_sum        'K2 Ni S2 O14 H12'
_cod_database_code               9013504
_amcsd_formula_title             K2Ni(SO4)2(H2O)6
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+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 0.13415 0.34561 0.34287 0.02864 K 0
NiM 0.00000 0.00000 0.00000 0.01387 Ni 0
S 0.41182 0.13508 0.72625 0.01642 S 0
O1 0.40933 0.22977 0.57470 0.03050 O 0
O2 0.55685 0.07498 0.75630 0.03740 O 0
O3 0.28357 0.06140 0.61860 0.02230 O 0
O4 0.39398 0.17389 0.94720 0.02570 O 0
OW1 0.16694 0.11095 0.16300 0.02140 O 0
OW2 -0.16659 0.11244 0.03560 0.02040 O 0
OW3 0.00028 -0.06662 0.30160 0.02070 O 0
H11 0.20400 0.08700 0.29200 0.03200 H 0
H12 0.22300 0.12200 0.09500 0.04400 H 0
H21 -0.24900 0.10200 -0.05100 0.04800 H 0
H22 -0.14900 0.17400 -0.00500 0.04200 H 0
H31 -0.06500 -0.06400 0.32800 0.07500 H 0
H32 0.02800 -0.13500 0.32800 0.06400 H 0
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
;
2023-05-10T18:54:27+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 0004779
