#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/79/9017916.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_9017916
loop_
_publ_author_name
'Plasil, J.'
'Petricek, V.'
'Majzlan, J.'
_publ_section_title
;
 A commensurately modulated structure of parabutlerite, Fe3+SO4(OH)*2H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              856
_journal_page_last               862
_journal_volume                  73
_journal_year                    2017
_chemical_compound_source        'Alcaparrosa mine, Chile'
_chemical_formula_sum            'Fe H5 O7 S'
_chemical_name_mineral           Parabutlerite
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2226
_cell_length_b                   7.393
_cell_length_c                   20.0542
_cell_volume                     1070.828
_database_code_amcsd             0021044
_exptl_crystal_density_diffrn    2.543
_cod_data_source_file            inputs/fixed/split/20909.cif
_cod_data_source_block           20909
_cod_original_formula_sum        'Fe S O7 H5'
_cod_database_code               9017916
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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 0.28890 0.24977 0.62484 0.01500 Fe 0
Fe2 0.28840 0.74975 0.62538 0.01330 Fe 0
S1 0.65847 0.00070 0.62343 0.01170 S 0
S2 -0.07744 0.50080 0.62766 0.01490 S 0
O1 0.54770 0.15900 0.63680 0.03700 O 0
O2 0.03300 0.66170 0.61130 0.02700 O 0
O-H3 0.19350 0.99690 0.62704 0.01900 O 1
Wat4 0.31980 0.76800 0.52330 0.05200 O 2
O5 -0.23920 0.49820 0.58559 0.03610 O 0
O6 0.81700 0.99660 0.66640 0.04440 O 0
Wat7 0.26750 0.73700 0.72610 0.04600 O 2
O-H8 0.38570 0.50060 0.62530 0.04060 O 1
Wat9 0.26550 0.25810 0.72870 0.04900 O 2
O10 0.03430 0.33680 0.61330 0.02700 O 0
O11 -0.12300 0.50090 0.69739 0.07010 O 0
O12 0.54410 0.83490 0.63430 0.03700 O 0
O13 0.70960 0.99320 0.55450 0.08600 O 0
Wat14 0.31480 0.23980 0.52360 0.05700 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
;
2023-05-10T18:58:55+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 0021044
