#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/79/9017913.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_9017913
loop_
_publ_author_name
'Giacovazzo, C.'
'Menchetti, S.'
_publ_section_title
;
 Sulla struttura della amarantite
;
_journal_name_full
'Rendiconti della Societa Italiana di Mineralogia e Petrologia'
_journal_page_first              399
_journal_page_last               406
_journal_volume                  25
_journal_year                    1969
_chemical_compound_source        'not given'
_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                95.58
_cell_angle_beta                 90.28
_cell_angle_gamma                97.28
_cell_length_a                   8.935
_cell_length_b                   11.631
_cell_length_c                   6.661
_cell_volume                     683.293
_database_code_amcsd             0021027
_exptl_crystal_density_diffrn    2.167
_cod_data_source_file            inputs/fixed/split/19871.cif
_cod_data_source_block           19871
_cod_original_formula_sum        'Fe S O8 H7'
_cod_database_code               9017913
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 0.91260 0.93610 0.14350 0.01900
Fe2 0.92610 0.23690 0.22570 0.01900
S1 0.83280 0.65060 0.07890 0.01520
S2 0.21150 0.93230 0.44650 0.01267
O1 0.02630 0.34280 0.03540 0.02533
O2 0.29360 0.40620 0.04930 0.03040
O3 0.80210 0.77180 0.14770 0.02026
O4 0.85260 0.59300 0.25720 0.02280
O5 0.83060 0.96310 0.43270 0.02026
O6 0.78070 0.15980 0.41970 0.02026
O7 0.35470 0.95880 0.35570 0.02406
O8 0.09270 0.88880 0.29400 0.02280
O9 0.98560 0.09440 0.11010 0.01646
Wat10 0.53710 0.77770 0.40000 0.03673
Wat11 0.88520 0.38600 0.39060 0.02913
Wat12 0.73870 0.23380 0.04810 0.02786
Wat13 0.28160 0.62660 0.26400 0.03293
Wat14 0.70410 0.96030 0.02650 0.02533
Wat15 0.45610 0.23350 0.18560 0.03546
Wat16 0.11370 0.25080 0.40850 0.02406
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021027