#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/79/9017911.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_9017911
loop_
_publ_author_name
'Susse, P.'
_publ_section_title
;
 Crystal structure of amarantite
;
_journal_name_full               Naturwissenschaften
_journal_page_first              642
_journal_page_last               643
_journal_volume                  54
_journal_year                    1967
_chemical_compound_source        'Quetena, Chile'
_chemical_formula_sum            'Fe H7 O8 S'
_chemical_name_mineral           Amarantite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.65
_cell_angle_beta                 90.36
_cell_angle_gamma                97.2
_cell_length_a                   8.976
_cell_length_b                   11.678
_cell_length_c                   6.698
_cell_volume                     693.052
_database_code_amcsd             0021025
_exptl_crystal_density_diffrn    2.137
_cod_data_source_file            inputs/fixed/split/18886.cif
_cod_data_source_block           18886
_cod_original_formula_sum        'Fe S O8 H7'
_cod_database_code               9017911
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
Fe1 0.91000 0.93500 0.14000 0.01267
Fe2 0.92500 0.23500 0.22500 0.01267
S1 0.83500 0.65000 0.08000 0.01267
S2 0.21000 0.93000 0.44500 0.01267
O1 0.01500 0.33500 0.04500 0.01267
O2 0.30500 0.40500 0.04500 0.01267
O3 0.80500 0.77000 0.15500 0.01267
O4 0.84500 0.58000 0.26500 0.01267
O5 0.83000 0.96500 0.42500 0.01267
O6 0.77500 0.16500 0.41500 0.01267
O7 0.36000 0.96000 0.34000 0.01267
O8 0.08500 0.90000 0.29000 0.01267
O9 0.98000 0.09500 0.11500 0.01267
Wat10 0.53500 0.78000 0.38500 0.01267
Wat11 0.88500 0.38500 0.38000 0.01267
Wat12 0.73500 0.23500 0.05000 0.01267
Wat13 0.29000 0.63000 0.25000 0.01267
Wat14 0.71000 0.96000 0.02500 0.01267
Wat15 0.45000 0.23500 0.18000 0.01267
Wat16 0.11000 0.24500 0.40500 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021025