#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017473.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_9017473
loop_
_publ_author_name
'Mereiter, K.'
_publ_section_title
;
 Experimental crystal structure determination
;
_journal_name_full               'ICSD Communications'
_journal_paper_doi               10.25505/fiz.icsd.cc20vqsd
_journal_volume                  2018
_journal_year                    2018
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 H28 O30 S4'
_chemical_name_mineral           Romerite
_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                85.855
_cell_angle_beta                 89.828
_cell_angle_gamma                79.065
_cell_length_a                   6.3190
_cell_length_b                   6.4521
_cell_length_c                   15.3158
_cell_formula_units_Z            1
_cell_volume                     611.460
_database_code_amcsd             0020887
_exptl_crystal_density_diffrn    2.183
_cod_data_source_file            inputs/fixed/downloads/15/15220.cif
_cod_data_source_block           15220
_cod_original_cell_volume        611.459
_cod_original_formula_sum        'Fe3 S4 O30 H28'
_cod_database_code               9017473
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_occupancy
_atom_site_U_iso_or_equiv
Fe1 0.00000 0.00000 0.00000 1.00000 0.01963
Fe2 0.40626 0.33832 0.32060 1.00000 0.01281
S1 0.63681 0.59250 0.16811 1.00000 0.01532
S2 0.09271 0.75972 0.38688 1.00000 0.01327
O1 0.51663 0.43248 0.20887 1.00000 0.02335
O2 0.83555 0.58272 0.21829 1.00000 0.03420
O3 0.50583 0.80585 0.17073 1.00000 0.02365
O4 0.67620 0.53918 0.07834 1.00000 0.03620
O5 0.24355 0.62128 0.33058 1.00000 0.02800
O6 -0.06781 0.64333 0.42244 1.00000 0.02590
O7 0.21780 0.82517 0.45657 1.00000 0.02840
O8 -0.00823 0.94473 0.33057 1.00000 0.02246
O1W 0.13080 0.24896 0.04965 1.00000 0.04700
H1 0.18300 0.31950 0.01363 1.00000 0.07000
H2A 0.18210 0.26120 0.09626 0.50000 0.13000
H2B 0.04570 0.32680 0.07674 0.50000 0.10000
O2W -0.31140 0.11259 0.04925 1.00000 0.03760
H3 -0.34370 0.23560 0.05750 1.00000 0.07200
H4 -0.38410 0.04990 0.08020 1.00000 0.07300
O3W -0.09204 0.17630 -0.11736 1.00000 0.04890
H5 -0.21260 0.18930 -0.13570 1.00000 0.04900
H6 -0.02360 0.22990 -0.15340 1.00000 0.05600
O4W 0.15760 0.25733 0.25584 1.00000 0.02216
H7 0.05570 0.35010 0.24500 1.00000 0.05000
H8 0.11510 0.15900 0.27980 1.00000 0.04100
O5W 0.55840 0.03488 0.30787 1.00000 0.02032
H9 0.53350 -0.03230 0.26853 1.00000 0.05200
H10 0.68520 0.00660 0.31790 1.00000 0.03500
O6W 0.30351 0.21837 0.43568 1.00000 0.02460
H11 0.22680 0.28000 0.47090 1.00000 0.06200
H12 0.28790 0.09790 0.43910 1.00000 0.04700
O7W 0.66570 0.37782 0.38786 1.00000 0.02540
H13 0.68570 0.32570 0.43686 1.00000 0.05700
H14 0.73250 0.47140 0.38160 1.00000 0.05200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020887
