#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/73/9017310.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_9017310
loop_
_publ_author_name
'Johansson, L. G.'
'Lindqvist, O.'
_publ_section_title
;
 The crystal structure of iron(II) sulfite trihydrate, a-FeSO3.3H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1017
_journal_page_last               1020
_journal_volume                  35
_journal_year                    1979
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H6 O6 S'
_chemical_name_mineral           Albertiniite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.05
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.604
_cell_length_b                   8.693
_cell_length_c                   8.714
_cell_volume                     497.472
_database_code_amcsd             0020987
_exptl_crystal_density_diffrn    2.536
_cod_data_source_file            inputs/fixed/downloads/11/11182.cif
_cod_data_source_block           11182
_cod_original_formula_sum        'Fe S O6 H6'
_cod_database_code               9017310
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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
Fe1 0.42781 0.24819 0.14689 0.00975 Fe 0
S1 0.82351 0.07072 0.32541 0.01039 S 0
O1 0.95510 0.20020 0.40600 0.01381 O 0
O2 0.72260 0.14460 0.17710 0.01456 O 0
O3 0.52100 0.46080 0.23420 0.01292 O 0
Wat4 0.11310 0.34810 0.14150 0.01343 O 2
Wat5 0.27160 0.04630 0.07530 0.01887 O 2
Wat6 0.36380 0.17020 0.37610 0.01444 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
;
2023-05-10T18:58:05+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 0020987
