#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/35/9013502.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_9013502
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     K2Fe(SO4)2(H2O)6
_chemical_formula_sum            'Fe H12 K2 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                 104.568
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0822
_cell_length_b                   12.2786
_cell_length_c                   6.1765
_cell_volume                     666.638
_database_code_amcsd             0004777
_exptl_crystal_density_diffrn    2.163
_cod_original_formula_sum        'K2 Fe S2 O14 H12'
_cod_database_code               9013502
_amcsd_formula_title             K2Fe(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 0.13292 0.34612 0.34165 0.03318 K 0
FeM 0.00000 0.00000 0.00000 0.01664 Fe 0
S 0.41170 0.13502 0.72661 0.02074 S 0
O1 0.40650 0.22972 0.57580 0.03700 O 0
O2 0.55530 0.07640 0.75030 0.04410 O 0
O3 0.28558 0.06087 0.62220 0.02760 O 0
O4 0.39600 0.17192 0.94760 0.03030 O 0
OW1 0.17250 0.11375 0.17140 0.02840 O 0
OW2 -0.17268 0.11702 0.03110 0.02650 O 0
OW3 -0.00450 -0.07101 0.30230 0.02740 O 0
H11 0.21500 0.08800 0.29800 0.02900 H 0
H12 0.24700 0.12100 0.10800 0.06100 H 0
H21 -0.26200 0.10200 -0.07000 0.03500 H 0
H22 -0.12800 0.18500 0.03400 0.07000 H 0
H31 -0.09300 -0.07000 0.34100 0.05500 H 0
H32 0.04000 -0.14100 0.35400 0.06100 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
;
2023-05-10T18:54:26+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 0004777
